Hyperpolarizable compounds and devices fabricated therefrom

DOEpatents

Therien, M.J.; DiMagno, S.G.

1998-07-21

Substituted compounds having relatively large molecular first order hyperpolarizabilities are provided, along with devices and materials containing them. In general, the compounds bear electron-donating and electron-withdrawing chemical substituents on a polyheterocyclic core. 13 figs.

X-ray spectra and electron structure of A15 compounds of transition metals

NASA Astrophysics Data System (ADS)

Kurmaev, E. Z.; Iarmoshenko, Iu. M.

1988-01-01

Results of an X-ray emission spectroscopy study of the electron structure of A15 compounds are reported. In particular, attention is given to the X-ray spectra of A15 compounds of the A3B type with transition and nontransition elements, effect of alloying on the formation of the electron structure of ternary phases, and effect of atomic ordering in the X-ray spectra of A15 compounds with changes in heat treament and concentration. The X-ray spectra of A15 compounds irradiated by fast neutrons are also examined.

X-ray magnetic circular dichroism in d and f ferromagnetic materials: recent theoretical progress. Part II (Review Article)

NASA Astrophysics Data System (ADS)

Antonov, V. N.; Shpak, A. P.; Yaresko, A. N.

2008-02-01

The present state of theoretical understanding of the x-ray magnetic circular dichroism (XMCD) of 4f and 5f compounds is reviewed. Energy band theory based upon the local spin-density approximation (LSDA) describes the XMCD spectra of transition metal compounds with high accuracy. However, the LSDA does not suffice for lanthanide compounds which have a correlated 4f shell. A satisfactory description of the XMCD spectra could be obtained by using a generalization of the LSDA, in which explicitly f electron Coulomb correlations are taken into account (LSDA +U approach). As examples of this group we consider the compound GdN. We also consider uranium 5f compounds. In those compounds where the 5f electrons are rather delocalized, the LSDA describes the XMCD spectra reasonably well. As an example of this group we consider UFe2. Particular differences occur for uranium compounds in which the 5f electrons are neither delocalized nor localized, but more or less semilocalized. Typical examples are UXAl (X =Co, Rh, and Pt), and UX (X =S, Se, Te). However, the semilocalized 5f's are not inert, but their interaction with conduction electrons plays an important role. We also consider the electronic structure and XMCD spectra of the heavy-fermion compounds UPt3, URu2Si2, UPd2Al3, UNi2Al3, and UBe13, where the degree of the 5f localization is increased in comparison with other uranium compounds. The electronic structure and XMCD spectra of UGe2 which possesses simultaneously ferromagnetism and superconductivity also presented. Recently achieved improvements for describing 5f compounds are discussed.

Discovery of potent broad spectrum antivirals derived from marine actinobacteria.

PubMed

Raveh, Avi; Delekta, Phillip C; Dobry, Craig J; Peng, Weiping; Schultz, Pamela J; Blakely, Pennelope K; Tai, Andrew W; Matainaho, Teatulohi; Irani, David N; Sherman, David H; Miller, David J

2013-01-01

Natural products provide a vast array of chemical structures to explore in the discovery of new medicines. Although secondary metabolites produced by microbes have been developed to treat a variety of diseases, including bacterial and fungal infections, to date there has been limited investigation of natural products with antiviral activity. In this report, we used a phenotypic cell-based replicon assay coupled with an iterative biochemical fractionation process to identify, purify, and characterize antiviral compounds produced by marine microbes. We isolated a compound from Streptomyces kaviengensis, a novel actinomycetes isolated from marine sediments obtained off the coast of New Ireland, Papua New Guinea, which we identified as antimycin A1a. This compound displays potent activity against western equine encephalitis virus in cultured cells with half-maximal inhibitory concentrations of less than 4 nM and a selectivity index of greater than 550. Our efforts also revealed that several antimycin A analogues display antiviral activity, and mechanism of action studies confirmed that these Streptomyces-derived secondary metabolites function by inhibiting the cellular mitochondrial electron transport chain, thereby suppressing de novo pyrimidine synthesis. Furthermore, we found that antimycin A functions as a broad spectrum agent with activity against a wide range of RNA viruses in cultured cells, including members of the Togaviridae, Flaviviridae, Bunyaviridae, Picornaviridae, and Paramyxoviridae families. Finally, we demonstrate that antimycin A reduces central nervous system viral titers, improves clinical disease severity, and enhances survival in mice given a lethal challenge with western equine encephalitis virus. Our results provide conclusive validation for using natural product resources derived from marine microbes as source material for antiviral drug discovery, and they indicate that host mitochondrial electron transport is a viable target for the continued development of broadly active antiviral compounds.

Discovery of Potent Broad Spectrum Antivirals Derived from Marine Actinobacteria

PubMed Central

Raveh, Avi; Delekta, Phillip C.; Dobry, Craig J.; Peng, Weiping; Schultz, Pamela J.; Blakely, Pennelope K.; Tai, Andrew W.; Matainaho, Teatulohi; Irani, David N.; Sherman, David H.; Miller, David J.

2013-01-01

Natural products provide a vast array of chemical structures to explore in the discovery of new medicines. Although secondary metabolites produced by microbes have been developed to treat a variety of diseases, including bacterial and fungal infections, to date there has been limited investigation of natural products with antiviral activity. In this report, we used a phenotypic cell-based replicon assay coupled with an iterative biochemical fractionation process to identify, purify, and characterize antiviral compounds produced by marine microbes. We isolated a compound from Streptomyces kaviengensis, a novel actinomycetes isolated from marine sediments obtained off the coast of New Ireland, Papua New Guinea, which we identified as antimycin A1a. This compound displays potent activity against western equine encephalitis virus in cultured cells with half-maximal inhibitory concentrations of less than 4 nM and a selectivity index of greater than 550. Our efforts also revealed that several antimycin A analogues display antiviral activity, and mechanism of action studies confirmed that these Streptomyces-derived secondary metabolites function by inhibiting the cellular mitochondrial electron transport chain, thereby suppressing de novo pyrimidine synthesis. Furthermore, we found that antimycin A functions as a broad spectrum agent with activity against a wide range of RNA viruses in cultured cells, including members of the Togaviridae, Flaviviridae, Bunyaviridae, Picornaviridae, and Paramyxoviridae families. Finally, we demonstrate that antimycin A reduces central nervous system viral titers, improves clinical disease severity, and enhances survival in mice given a lethal challenge with western equine encephalitis virus. Our results provide conclusive validation for using natural product resources derived from marine microbes as source material for antiviral drug discovery, and they indicate that host mitochondrial electron transport is a viable target for the continued development of broadly active antiviral compounds. PMID:24349254

Charge transfer from TiO2 into adsorbed benzene diazonium compounds

NASA Astrophysics Data System (ADS)

Merson, A.; Dittrich, Th.; Zidon, Y.; Rappich, J.; Shapira, Yoram

2004-08-01

Electron transfer from sol-gel-prepared TiO2 into adsorbed benzene diazonium compounds has been investigated using cyclic voltammetry, x-ray photoelectron spectroscopy, contact potential difference, and surface photovoltage spectroscopy. The results show that the potential of maximum electron transfer depends strongly on the dipole moment of the benzene compound. Two reactive surface sites at which electron transfer occurs have been identified.

Lithium Resources for the 21st Century

NASA Astrophysics Data System (ADS)

Kesler, S.; Gruber, P.; Medina, P.; Keolian, G.; Everson, M. P.; Wallington, T.

2011-12-01

Lithium is an important industrial compound and the principal component of high energy-density batteries. Because it is the lightest solid element, these batteries are widely used in consumer electronics and are expected to be the basis for battery electric vehicles (BEVs), hybrid electric vehicles (HEVs) and plug-in hybrid electric vehicles (PHEVs) for the 21st century. In view of the large incremental demand for lithium that will result from expanded use of various types of EVs, long-term estimates of lithium demand and supply are advisable. For GDP growth rates of 2 to 3% and battery recycling rates of 90 to 100%, total demand for lithium for all markets is expected to be a maximum of 19.6 million tonnes through 2100. This includes 3.2 million tonnes for industrial compounds, 3.6 million tonnes for consumer electronics, and 12.8 million tonnes for EVs. Lithium-bearing mineral deposits that might supply this demand contain an estimated resource of approximately 39 million tonnes, although many of these deposits have not been adequately evaluated. These lithium-bearing mineral deposits are of two main types, non-marine playa-brine deposits and igneous deposits. Playa-brine deposits have the greatest immediate resource potential (estimated at 66% of global resources) and include the Salar de Atacama (Chile), the source of almost half of current world lithium production, as well as Zabuye (China/Tibet) and Hombre Muerto (Argentina). Additional important playa-brine lithium resources include Rincon (Argentina), Qaidam (China), Silver Peak (USA) and Uyuni (Bolivia), which together account for about 35% of the estimated global lithium resource. Information on the size and continuity of brine-bearing aquifers in many of these deposits is limited, and differences in chemical composition of brines from deposit to deposit require different extraction processes and yield different product mixes of lithium, boron, potassium and other elements. Numerous other brines in playas (Great Salt Lake, Searles Lake), geothermal systems (Salton Sea) and oil fields contain lithium, but in low concentrations that add relatively little to estimated global resources. Igneous deposits, which constitute 26% of estimated global resources, consist largely of pegmatites, including past and present producers at Kings Mountain-Bessemer City (USA), Greenbushes (Australia) and Bikita (Zimbabwe), as well as numerous active prospects, especially in Canada and China. Amenability of these deposits to economic extraction is controlled by mineralogy and zoning of lithium, which vary considerably from deposit to deposit. An additional 8% of global lithium resources is estimated to be present in unusual deposits including largely hectorite clays in volcaniclastic rocks at Kings Valley (USA) and jadarite in lacustrine evaporite deposits (Serbia), which present new challenges to both mining and processing. If this highly varied population of deposits can be converted to reserves, lithium supplies for the 21st century EV market are relatively secure.

Effects of Electronic Information Resources Skills Training for Lecturers on Pedagogical Practices and Research Productivity

ERIC Educational Resources Information Center

Bhukuvhani, Crispen; Chiparausha, Blessing; Zuvalinyenga, Dorcas

2012-01-01

Lecturers use various electronic resources at different frequencies. The university library's information literacy skills workshops and seminars are the main sources of knowledge of accessing electronic resources. The use of electronic resources can be said to have positively affected lecturers' pedagogical practices and their work in general. The…

From Tedious to Timely: Screencasting to Troubleshoot Electronic Resource Issues

ERIC Educational Resources Information Center

Hartnett, Eric; Thompson, Carole

2010-01-01

The shift from traditional print materials to electronic resources, in conjunction with the rise in the number of distance education programs, has left many electronic resource librarians scrambling to keep up with the resulting inundation of electronic resource problems. When it comes to diagnosing these problems, words do not always convey all…

Electronic Resources and Mission Creep: Reorganizing the Library for the Twenty-First Century

ERIC Educational Resources Information Center

Stachokas, George

2009-01-01

The position of electronic resources librarian was created to serve as a specialist in the negotiation of license agreements for electronic resources, but mission creep has added more functions to the routine work of electronic resources such as cataloging, gathering information for collection development, and technical support. As electronic…

Electronic Resources Evaluation Central: Using Off-the-Shelf Software, Web 2.0 Tools, and LibGuides to Manage an Electronic Resources Evaluation Process

ERIC Educational Resources Information Center

England, Lenore; Fu, Li

2011-01-01

A critical part of electronic resources management, the electronic resources evaluation process is multi-faceted and includes a seemingly endless range of resources and tools involving numerous library staff. A solution is to build a Web site to bring all of the components together that can be implemented quickly and result in an organizational…

Organic solid state optical switches and method for producing organic solid state optical switches

DOEpatents

Wasielewski, M.R.; Gaines, G.L.; Niemczyk, M.P.; Johnson, D.G.; Gosztola, D.J.; O`Neil, M.P.

1993-01-01

This invention consists of a light-intensity dependent molecular switch comprised of a compound which shuttles an electron or a plurality of electrons from a plurality of electron donors to an electron acceptor upon being stimulated with light of predetermined wavelengths, and a method for making said compound.

Desulfurization of benzonaphthothiophenes and dibenzothiophene with a Raney nickel catalyst and its relationship to the. pi. -electron density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagai, M.; Urimoto, H.; Uetake, K.

The hydrodesulfurization of heavy petroleum feedstocks and coal-derived liquids requires the conversion of high molecular weight compounds like dibenzothiophene and benzonaphthothiophenes. There are several studies in the literature which deal with the mechanism of the hydrodesulfurization of multi-ring thiophenic compounds on cobalt or nickel molybdenum catalysts at high pressure. However, there are only a few studies which relate the chemical reactivity of these compounds to their electronic structure. The reactivity of a multi-ring sulfur-containing compound is not determined solely by the size of the molecule. In addition, others studied the relationship between the first step in the hydrotreating reaction ofmore » benzonaphthothiophene and the Coulombic interaction term of the compounds using the CNDO/S method. Because there is competition between the different processes (hydrogenation and desulfurization) during reaction, it is difficult to understand the relationship between desulfurization and the electronic properties of the compounds under reaction conditions. The calculation of electronic structures necessarily involves many sigma bonds of hydrogenated aromatic rings as well as many electrons of high molecular weight compounds. For this reason, it is best to select a catalyst and reaction conditions under which desulfurization takes place without hydrogenation.« less

Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds

NASA Astrophysics Data System (ADS)

Weber, K. C.; Honório, K. M.; da Silva, S. L.; Mercadante, R.; da Silva, A. B. F.

In the present study, the aim was to select electronic properties responsible for free radical scavenging ability of a set of 25 flavonoid compounds employing chemometric methods. Electronic parameters were calculated using the AM1 semiempirical method, and chemometric methods (principal component analysis, hierarchical cluster analysis, and k-nearest neighbor) were used with the aim to build models able to find relationships between electronic features and the antioxidant activity presented by the compounds studied. According to these models, four electronic variables can be considered important to discriminate more and less antioxidant flavonoid compounds: polarizability (α), charge at carbon 3 (QC3), total charge at substituent 5 (QS5), and total charge at substituent 3' (QS3'). The features found as being responsible for the antioxidant activity of the flavonoid compounds studied are consistent with previous results found in the literature. The results obtained can also bring improvements in the search for better antioxidant flavonoid compounds.

Electron-Poor Polar Intermetallics: Complex Structures, Novel Clusters, and Intriguing Bonding with Pronounced Electron Delocalization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Qisheng; Miller, Gordon J.

Intermetallic compounds represent an extensive pool of candidates for energy related applications stemming from magnetic, electric, optic, caloric, and catalytic properties. The discovery of novel intermetallic compounds can enhance understanding of the chemical principles that govern structural stability and chemical bonding as well as finding new applications. Valence electron-poor polar intermetallics with valence electron concentrations (VECs) between 2.0 and 3.0 e –/atom show a plethora of unprecedented and fascinating structural motifs and bonding features. Furthermore, establishing simple structure-bonding-property relationships is especially challenging for this compound class because commonly accepted valence electron counting rules are inappropriate.

Electron-Poor Polar Intermetallics: Complex Structures, Novel Clusters, and Intriguing Bonding with Pronounced Electron Delocalization

DOE PAGES

Lin, Qisheng; Miller, Gordon J.

2017-12-18

Intermetallic compounds represent an extensive pool of candidates for energy related applications stemming from magnetic, electric, optic, caloric, and catalytic properties. The discovery of novel intermetallic compounds can enhance understanding of the chemical principles that govern structural stability and chemical bonding as well as finding new applications. Valence electron-poor polar intermetallics with valence electron concentrations (VECs) between 2.0 and 3.0 e –/atom show a plethora of unprecedented and fascinating structural motifs and bonding features. Furthermore, establishing simple structure-bonding-property relationships is especially challenging for this compound class because commonly accepted valence electron counting rules are inappropriate.

Low work function, stable thin films

DOEpatents

Dinh, Long N.; McLean, II, William; Balooch, Mehdi; Fehring, Jr., Edward J.; Schildbach, Marcus A.

2000-01-01

Generation of low work function, stable compound thin films by laser ablation. Compound thin films with low work function can be synthesized by simultaneously laser ablating silicon, for example, and thermal evaporating an alkali metal into an oxygen environment. For example, the compound thin film may be composed of Si/Cs/O. The work functions of the thin films can be varied by changing the silicon/alkali metal/oxygen ratio. Low work functions of the compound thin films deposited on silicon substrates were confirmed by ultraviolet photoelectron spectroscopy (UPS). The compound thin films are stable up to 500.degree. C. as measured by x-ray photoelectron spectroscopy (XPS). Tests have established that for certain chemical compositions and annealing temperatures of the compound thin films, negative electron affinity (NEA) was detected. The low work function, stable compound thin films can be utilized in solar cells, field emission flat panel displays, electron guns, and cold cathode electron guns.

Mechanisms for Fe(III) oxide reduction in sedimentary environments

USGS Publications Warehouse

Nevin, Kelly P.; Lovely, Derek R.

2002-01-01

Although it was previously considered that Fe(III)-reducing microorganisms must come into direct contact with Fe(III) oxides in order to reduce them, recent studies have suggested that electron-shuttling compounds and/or Fe(III) chelators, either naturally present or produced by the Fe(III)-reducing microorganisms themselves, may alleviate the need for the Fe(III) reducers to establish direct contact with Fe(III) oxides. Studies with Shewanella alga strain BrY and Fe(III) oxides sequestered within microporous beads demonstrated for the first time that this organism releases a compound(s) that permits electron transfer to Fe(III) oxides which the organism cannot directly contact. Furthermore, as much as 450 w M dissolved Fe(III) was detected in cultures of S. alga growing in Fe(III) oxide medium, suggesting that this organism releases compounds that can solublize Fe(III) from Fe(III) oxide. These results contrast with previous studies, which demonstrated that Geobacter metallireducens does not produce electron-shuttles or Fe(III) chelators. Some freshwater aquatic sediments and groundwaters contained compounds, which could act as electron shuttles by accepting electrons from G. metallireducens and then transferring the electrons to Fe(III). However, other samples lacked significant electron-shuttling capacity. Spectroscopic studies indicated that the electron-shuttling capacity of the waters was not only associated with the presence of humic substances, but water extracts of walnut, oak, and maple leaves contained electron-shuttling compounds did not appear to be humic substances. Porewater from a freshwater aquatic sediment and groundwater from a petroleum-contaminated aquifer contained dissolved Fe(III) (4-16 w M), suggesting that soluble Fe(III) may be available as an electron acceptor in some sedimentary environments. These results demonstrate that in order to accurately model the mechanisms for Fe(III) reduction in sedimentary environments it will be necessary to have information on the concentrations of electron-shuttling compounds and possibly Fe(III) ligands. Furthermore, as it is now apparent that different genera of Fe(III)-reducing microorganisms may reduce Fe(III) via different mechanisms, knowledge of which Fe(III)-reducing microorganisms predominate in the environment of interest is essential in order to model this process appropriately.

Volatile compounds and odor traits of dry-cured ham (Prosciutto crudo) irradiated by electron beam and gamma ray

USDA-ARS?s Scientific Manuscript database

Prosciutto crudo were irradiated at 0, 3 and 6kGy by gamma ray (GR) and electron beam (EB), respectively. The odor scores and volatile compounds were examined after 7 days storage at 4'. Volatile compounds from samples without and with irradiation at 6kGy were analyzed by GC-MS. Fifty-nine compounds...

Use of Electronic Resources for Psychiatry Clerkship Learning: A Medical Student Survey.

PubMed

Snow, Caitlin E; Torous, John; Gordon-Elliott, Janna S; Penzner, Julie B; Meyer, Fermonta; Boland, Robert

2017-10-01

The primary aim of this study is to examine medical students' use patterns, preferences, and perceptions of electronic educational resources available for psychiatry clerkship learning. Eligible participants included medical students who had completed the psychiatry clerkship during a 24-month period. An internet-based questionnaire was used to collect information regarding the outcomes described above. A total of 68 medical students responded to the survey. Most respondents reported high utilization of electronic resources on an array of devices for psychiatry clerkship learning and indicated a preference for electronic over print resources. The most commonly endorsed barriers to the use of electronic resources were that the source contained irrelevant and non-specific content, access was associated with a financial cost, and faculty guidance on recommended resources was insufficient. Respondents indicated a wish for more psychiatry-specific electronic learning resources. The authors' results suggest that a demand exists for high-quality electronic and portable learning tools that are relevant to medical student education in psychiatry. Psychiatry educators are usefully positioned to be involved in the development of such resources.

Polymerization catalysts containing electron-withdrawing amide ligands

DOEpatents

Watkin, John G.; Click, Damon R.

2002-01-01

The present invention describes methods of making a series of amine-containing organic compounds which are used as ligands for group 3-10 and lanthanide metal compounds. The ligands have electron-withdrawing groups bonded to them. The metal compounds, when combined with a cocatalyst, are catalysts for the polymerization of olefins.

Pencil drawn strain gauges and chemiresistors on paper.

PubMed

Lin, Cheng-Wei; Zhao, Zhibo; Kim, Jaemyung; Huang, Jiaxing

2014-01-22

Pencil traces drawn on print papers are shown to function as strain gauges and chemiresistors. Regular graphite/clay pencils can leave traces composed of percolated networks of fine graphite powders, which exhibit reversible resistance changes upon compressive or tensile deflections. Flexible toy pencils can leave traces that are essentially thin films of graphite/polymer composites, which show reversible changes in resistance upon exposure to volatile organic compounds due to absorption/desorption induced swelling/recovery of the polymer binders. Pencil-on-paper devices are low-cost, extremely simple and rapid to fabricate. They are light, flexible, portable, disposable, and do not generate potentially negative environmental impact during processing and device fabrication. One can envision many other types of pencil drawn paper electronic devices that can take on a great variety of form factors. Hand drawn devices could be useful in resource-limited or emergency situations. They could also lead to new applications integrating art and electronics.

Generation of low work function, stable compound thin films by laser ablation

DOEpatents

Dinh, Long N.; McLean, II, William; Balooch, Mehdi; Fehring, Jr., Edward J.; Schildbach, Marcus A.

2001-01-01

Generation of low work function, stable compound thin films by laser ablation. Compound thin films with low work function can be synthesized by simultaneously laser ablating silicon, for example, and thermal evaporating an alkali metal into an oxygen environment. For example, the compound thin film may be composed of Si/Cs/O. The work functions of the thin films can be varied by changing the silicon/alkali metal/oxygen ratio. Low work functions of the compound thin films deposited on silicon substrates were confirmed by ultraviolet photoelectron spectroscopy (UPS). The compound thin films are stable up to 500.degree. C. as measured by x-ray photoelectron spectroscopy (XPS). Tests have established that for certain chemical compositions and annealing temperatures of the compound thin films, negative electron affinity (NEA) was detected. The low work function, stable compound thin films can be utilized in solar cells, field emission flat panel displays, electron guns, and cold cathode electron guns.

A stable compound of helium and sodium at high pressure

DOE PAGES

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.; ...

2017-02-06

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. As a result, we also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

Synthesis and Photoluminescent Properties of Arylethynyl substituted 9,10-Anthraquinones

NASA Technical Reports Server (NTRS)

Yang, Jin-Hua; Dass, Amala; Sotiriou-Leventis, Chariklia; Leventis, Nicholas

2003-01-01

A series of arylethynyl substituted anthraquinones were synthesized via Sonogashira coupling reactions of 2,7- dibromo-, 2,6-dibromo- and 2-bromoanthraquinone with para-substituted phenylacetylenes. While the redox properties of those compounds are almost insensitive to substitution, their absorption maxima are linearly related to the Hammett constants for electron donating and electron withdrawing groups separately. All compounds are photoluminescent both in solution (quantum yield of emission approximately 2%) and as solids. X-ray crystallographic characterization of 2,7-bisphenylethynyl anthraquinone indicates a monoclinic p2(l/n) space group and no indication for pi-overlap that would promote self-quenching. The emission maxima are red- shifted by both electron donating and electron withdrawing groups alike. The Stokes shifts of all compounds are significant and are correlated to the electronic properties of the substituents. The reduced forms of these compounds are also photoluminescent and the emission originates from the dihydroanthraquinone core.

A stable compound of helium and sodium at high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. We also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

A stable compound of helium and sodium at high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. As a result, we also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

Microbial Electrosynthesis: Feeding Microbes Electricity To Convert Carbon Dioxide and Water to Multicarbon Extracellular Organic Compounds

PubMed Central

Nevin, Kelly P.; Woodard, Trevor L.; Franks, Ashley E.; Summers, Zarath M.; Lovley, Derek R.

2010-01-01

The possibility of providing the acetogenic microorganism Sporomusa ovata with electrons delivered directly to the cells with a graphite electrode for the reduction of carbon dioxide to organic compounds was investigated. Biofilms of S. ovata growing on graphite cathode surfaces consumed electrons with the reduction of carbon dioxide to acetate and small amounts of 2-oxobutyrate. Electrons appearing in these products accounted for over 85% of the electrons consumed. These results demonstrate that microbial production of multicarbon organic compounds from carbon dioxide and water with electricity as the energy source is feasible. PMID:20714445

Assessing Ongoing Electronic Resource Purchases: Linking Tools to Synchronize Staff Workflows

ERIC Educational Resources Information Center

Carroll, Jeffrey D.; Major, Colleen; O'Neal, Nada; Tofanelli, John

2012-01-01

Ongoing electronic resource purchases represent a substantial proportion of collections budgets. Recognizing the necessity of systematic ongoing assessment with full selector engagement, Columbia University Libraries appointed an Electronic Resources Assessment Working Group to promote the inclusion of such resources within our current culture of…

Correlation of intercalation potential with d-electron configurations for cathode compounds of lithium-ion batteries.

PubMed

Chen, Zhenlian; Zhang, Caixia; Zhang, Zhiyong; Li, Jun

2014-07-14

The d-electron localization is widely recognized as important to transport properties of transition metal compounds, but its role in the energy conversion of intercalation reactions of cathode compounds is still not fully explored. In this work, the correlation of intercalation potential with electron affinity, a key energy term controlling electron intercalation, then with d-electron configuration, is investigated. Firstly, we find that the change of the intercalation potential with respect to the transition metal cations within the same structure class is correlated in an approximately mirror relationship with the electron affinity, based on first-principles calculations on three typical categories of cathode compounds including layered oxides and polyoxyanions Then, by using a new model Hamiltonian based on the crystal-field theory, we reveal that the evolution is governed by the combination of the crystal-field splitting and the on-site d-d exchange interactions. Further, we show that the charge order in solid-solution composites and the compatibility of multi-electron redox steps could be inferred from the energy terms with the d-electron configuration alternations. These findings may be applied to rationally designing new chemistry for the lithium-ion batteries and other metal-ion batteries.

Heat detection and compositions and devices therefor

NASA Technical Reports Server (NTRS)

Rembaum, A. (Inventor)

1975-01-01

Temperature change of a substrate such as a microelectronic component is sensed and detected by means of a mixture of a weak molecular complex of an electron donor compound such as an organic amine and an electron acceptor compound such as nitroaromatic compound. The mixture is encapsulated in a clear binder such as a vinyl resin.

Organic photovoltaic cell incorporating electron conducting exciton blocking layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Forrest, Stephen R.; Lassiter, Brian E.

2014-08-26

The present disclosure relates to photosensitive optoelectronic devices including a compound blocking layer located between an acceptor material and a cathode, the compound blocking layer including: at least one electron conducting material, and at least one wide-gap electron conducting exciton blocking layer. For example, 3,4,9,10 perylenetetracarboxylic bisbenzimidazole (PTCBI) and 1,4,5,8-napthalene-tetracarboxylic-dianhydride (NTCDA) function as electron conducting and exciton blocking layers when interposed between the acceptor layer and cathode. Both materials serve as efficient electron conductors, leading to a fill factor as high as 0.70. By using an NTCDA/PTCBI compound blocking layer structure increased power conversion efficiency is achieved, compared to anmore » analogous device using a conventional blocking layers shown to conduct electrons via damage-induced midgap states.« less

ARPES investigations of parent compounds of 122 Fe-based superconductors and their 3d transition metal cousins

NASA Astrophysics Data System (ADS)

Richard, Pierre; Zhang, W.-L.; Wu, S.-F.; van Roekeghem, A.; Zhang, P.; Miao, H.; Qian, T.; Nie, S.-M.; Chen, G.-F.; Ding, H.; Xu, N.; Biermann, S.; Capan, C.; Fisk, Z.; Saparov, B. I.; Sefat, A. S.

2015-03-01

It is widely believed that the key ingredients for high-temperature superconductivity are already present in the non-superconducting parent compounds. With its ability to probe the single-particle electronic structure directly in the momentum space, ARPES is a very powerful tool to determine which parameters of the electronic structure are possibly relevant for promoting superconductivity. Here we report ARPES studies on the parent compounds of the 122 family of Fe-based superconductors and their 3 d transition metal pnictide cousins. In particular, we show that the Fe-compound exhibits the largest electronic correlations, possibly a determining factor for unconventional superconductivity.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harwood, Caroline S.

This project is to develop and apply techniques in metabolic engineering to improve the biocatalytic potential of the bacterium Rhodopseudomonas palustris for nitrogenase-catalyzed hydrogen gas production. R. palustris, is an ideal platform to develop as a biocatalyst for hydrogen gas production because it is an extremely versatile microbe that produces copious amounts of hydrogen by drawing on abundant natural resources of sunlight and biomass. Anoxygenic photosynthetic bacteria, such as R. palustris, generate hydrogen and ammonia during a process known as biological nitrogen fixation. This reaction is catalyzed by the enzyme nitrogenase and normally consumes nitrogen gas, ATP and electrons. Themore » applied use of nitrogenase for hydrogen production is attractive because hydrogen is an obligatory product of this enzyme and is formed as the only product when nitrogen gas is not supplied. Our challenge is to understand the systems biology of R. palustris sufficiently well to be able to engineer cells to produce hydrogen continuously, as fast as possible and with as high a conversion efficiency as possible of light and electron donating substrates. For many experiments we started with a strain of R. palustris that produces hydrogen constitutively under all growth conditions. We then identified metabolic pathways and enzymes important for removal of electrons from electron-donating organic compounds and for their delivery to nitrogenase in whole R. palustris cells. For this we developed and applied improved techniques in 13C metabolic flux analysis. We identified reactions that are important for generating electrons for nitrogenase and that are yield-limiting for hydrogen production. We then increased hydrogen production by blocking alternative electron-utilizing metabolic pathways by mutagenesis. In addition we found that use of non-growing cells as biocatalysts for hydrogen gas production is an attractive option, because cells divert all resources away from growth and to hydrogen. Also R. palustris cells remain viable in a non-growing state for long periods of time.« less

Electronic Resource Management and Design

ERIC Educational Resources Information Center

Abrams, Kimberly R.

2015-01-01

We have now reached a tipping point at which electronic resources comprise more than half of academic library budgets. Because of the increasing work associated with the ever-increasing number of e-resources, there is a trend to distribute work throughout the library even in the presence of an electronic resources department. In 2013, the author…

Electronic structure and optical properties of GdNi2Mnx compounds

NASA Astrophysics Data System (ADS)

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gaviko, V. S.

2018-02-01

The electronic structure and optical properties of GdNi2Mnx compounds (x = 0, 0.4, 0.6) were investigated. Spin-polarized electronic structure calculations were performed in the approximation of local electron spin density corrected for strong electron correlations using the LSDA+U method. The changes in the magnetic moments and exchange interactions in GdNi2Mnx (x = 0, 0.4, 0.6) governing the increase in the Curie temperature with manganese concentration were determined. The optical constants of the compounds were measured by the ellipsometric method in the wide spectral range of 0.22-15 μm. The peculiarities of the evolution of the frequency dependences of optical conductivity with a change in the manganese content were revealed. Based on the calculated densities of electron states, the behavior of these dispersion curves in the region of interband absorption of light was discussed. The concentration dependences of several electronic characteristics were determined.

Electronic, phonon and superconducting properties of LaPtBi half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Sanyal, Sankar P.

2018-05-01

In the framework of density functional theory based on plane wave pseudopotential method and linear response technique, we have studied the electronic, phonon and superconducting properties of LaPtBi half-Heusler compound. The electronic band structure and density of states show that it is gapless semiconductor which is consistent with previous results. The positive phonon frequencies confirm the stability of this compound in cubic MgAgAs phase. Superconductivity is studied in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ). The value of electron-phonon coupling parameter is found to be 0.41 and the superconducting transition temperature is calculated to be 0.76 K, in excellent agreement with the experimentally reported values.

Site Remediation Technology InfoBase: A Guide to Federal Programs, Information Resources, and Publications on Contaminated Site Cleanup Technologies. First Edition

NASA Technical Reports Server (NTRS)

1998-01-01

Table of Contents: Federal Cleanup Programs; Federal Site Remediation Technology Development Assistance Programs; Federal Site Remediation Technology Development Electronic Data Bases; Federal Electronic Resources for Site Remediation Technology Information; Other Electronic Resources for Site Remediation Technology Information; Other Electronic Resources for Site Remediation Technology Information; Selected Bibliography: Federal Publication on Alternative and Innovative Site Remediation; and Appendix: Technology Program Contacts.

End-group-directed self-assembly of organic compounds useful for photovoltaic applications

DOEpatents

Beaujuge, Pierre M.; Lee, Olivia P.; Yiu, Alan T.; Frechet, Jean M.J.

2016-05-31

The present invention provides for an organic compound comprising electron deficient unit covalently linked to two or more electron rich units. The present invention also provides for a device comprising the organic compound, such as a light-emitting diode, thin-film transistor, chemical biosensor, non-emissive electrochromic, memory device, photovoltaic cells, or the like.

Do GPs use electronic mental health resources? - a qualitative study.

PubMed

Austin, David; Pier, Ciaran; Mitchell, Joanna; Schattner, Peter; Wade, Victoria; Pierce, David; Klein, Britt

2006-05-01

The Better Outcomes in Mental Health Care (BOMHC) initiative encourages general practitioners to use electronic mental health resources (EMHRs) during consultation with patients requiring psychological assistance. However, there is little data on GPs' acceptance and use of EMHRs. Semistructured interviews were conducted with 27 GPs to determine their attitude toward EMHRs, and their use during consultation with patients. Few GPs reported frequently using EMHRs in consultation. Identified barriers to use included lack of familiarity with information technology, and insufficient knowledge of available resources. Identified advantages of electronic resources included high patient acceptance, time efficiency, and improved quality of information. General practitioners recognise several advantages of utilising electronic resources for managing patients with mental illness. However, GPs are not sufficiently familiar with electronic resources to use them effectively. This could be overcome by education.

Making sense of the electronic resource marketplace: trends in health-related electronic resources.

PubMed Central

Blansit, B D; Connor, E

1999-01-01

Changes in the practice of medicine and technological developments offer librarians unprecedented opportunities to select and organize electronic resources, use the Web to deliver content throughout the organization, and improve knowledge at the point of need. The confusing array of available products, access routes, and pricing plans makes it difficult to anticipate the needs of users, identify the top resources, budget effectively, make sound collection management decisions, and organize the resources effectively and seamlessly. The electronic resource marketplace requires much vigilance, considerable patience, and continuous evaluation. There are several strategies that librarians can employ to stay ahead of the electronic resource curve, including taking advantage of free trials from publishers; marketing free trials and involving users in evaluating new products; watching and testing products marketed to the clientele; agreeing to beta test new products and services; working with aggregators or republishers; joining vendor advisory boards; benchmarking institutional resources against five to eight competitors; and forming or joining a consortium for group negotiating and purchasing. This article provides a brief snapshot of leading biomedical resources; showcases several libraries that have excelled in identifying, acquiring, and organizing electronic resources; and discusses strategies and trends of potential interest to biomedical librarians, especially those working in hospital settings. PMID:10427421

Making sense of the electronic resource marketplace: trends in health-related electronic resources.

PubMed

Blansit, B D; Connor, E

1999-07-01

Changes in the practice of medicine and technological developments offer librarians unprecedented opportunities to select and organize electronic resources, use the Web to deliver content throughout the organization, and improve knowledge at the point of need. The confusing array of available products, access routes, and pricing plans makes it difficult to anticipate the needs of users, identify the top resources, budget effectively, make sound collection management decisions, and organize the resources effectively and seamlessly. The electronic resource marketplace requires much vigilance, considerable patience, and continuous evaluation. There are several strategies that librarians can employ to stay ahead of the electronic resource curve, including taking advantage of free trials from publishers; marketing free trials and involving users in evaluating new products; watching and testing products marketed to the clientele; agreeing to beta test new products and services; working with aggregators or republishers; joining vendor advisory boards; benchmarking institutional resources against five to eight competitors; and forming or joining a consortium for group negotiating and purchasing. This article provides a brief snapshot of leading biomedical resources; showcases several libraries that have excelled in identifying, acquiring, and organizing electronic resources; and discusses strategies and trends of potential interest to biomedical librarians, especially those working in hospital settings.

Chemical effect on diffusion in intermetallic compounds

NASA Astrophysics Data System (ADS)

Chen, Yi-Ting

With the trend of big data and the Internet of things, we live in a world full of personal electronic devices and small electronic devices. In order to make the devices more powerful, advanced electronic packaging such as wafer level packaging or 3D IC packaging play an important role. Furthermore, ?-bumps, which connect silicon dies together with dimension less than 10 ?m, are crucial parts in advanced packaging. Owing to the dimension of ?-bumps, they transform into intermetallic compound from tin based solder after the liquid state bonding process. Moreover, many new reliability issues will occur in electronic packaging when the bonding materials change; in this case, we no longer have tin based solder joint, instead, we have intermetallic compound ?-bumps. Most of the potential reliability issues in intermetallic compounds are caused by the chemical reactions driven by atomic diffusion in the material; thus, to know the diffusivities of atoms inside a material is significant and can help us to further analyze the reliability issues. However, we are lacking these kinds of data in intermetallic compound because there are some problems if used traditional Darken's analysis. Therefore, we considered Wagner diffusivity in our system to solve the problems and applied the concept of chemical effect on diffusion by taking the advantage that large amount of energy will release when compounds formed. Moreover, by inventing the holes markers made by Focus ion beam (FIB), we can conduct the diffusion experiment and obtain the tracer diffusivities of atoms inside the intermetallic compound. We applied the technique on Ni3Sn4 and Cu3Sn, which are two of the most common materials in electronic packaging, and the tracer diffusivities are measured under several different temperatures; moreover, microstructure of the intermetallic compounds are investigated to ensure the diffusion environment. Additionally, the detail diffusion mechanism was also discussed in aspect of diffusion activation enthalpy and diffusion pre-factor by using lattice structure simulation. Last but not the least, X-ray photoelectron spectroscopy and First principal calculation simulation were used to observe the electron binding energies in the intermetallic compound and illustrate the partial covalent bonding behavior in the intermetallic compounds.

Quantitative structure-retention relationship studies using immobilized artificial membrane chromatography I: amended linear solvation energy relationships with the introduction of a molecular electronic factor.

PubMed

Li, Jie; Sun, Jin; Cui, Shengmiao; He, Zhonggui

2006-11-03

Linear solvation energy relationships (LSERs) amended by the introduction of a molecular electronic factor were employed to establish quantitative structure-retention relationships using immobilized artificial membrane (IAM) chromatography, in particular ionizable solutes. The chromatographic indices, log k(IAM), were determined by HPLC on an IAM.PC.DD2 column for 53 structurally diverse compounds, including neutral, acidic and basic compounds. Unlike neutral compounds, the IAM chromatographic retention of ionizable compounds was affected by their molecular charge state. When the mean net charge per molecule (delta) was introduced into the amended LSER as the sixth variable, the LSER regression coefficient was significantly improved for the test set including ionizable solutes. The delta coefficients of acidic and basic compounds were quite different indicating that the molecular electronic factor had a markedly different impact on the retention of acidic and basic compounds on IAM column. Ionization of acidic compounds containing a carboxylic group tended to impair their retention on IAM, while the ionization of basic compounds did not have such a marked effect. In addition, the extra-interaction with the polar head of phospholipids might cause a certain change in the retention of basic compounds. A comparison of calculated and experimental retention indices suggested that the semi-empirical LSER amended by the addition of a molecular electronic factor was able to reproduce adequately the experimental retention factors of the structurally diverse solutes investigated.

Analysis of Human Resources Management Strategy in China Electronic Commerce Enterprises

NASA Astrophysics Data System (ADS)

Shao, Fang

The paper discussed electronic-commerce's influence on enterprise human resources management, proposed and proved the human resources management strategy which electronic commerce enterprise should adopt from recruitment strategy to training strategy, keeping talent strategy and other ways.

The Elusive Excited Quintet [superscript 5]D of Tb(III): A Source of Luminescence and Resonance Energy Transfer in Terbium Compounds

ERIC Educational Resources Information Center

Klier, Kamil

2010-01-01

The understanding of electronic structure of atomic and molecular term states involved in spectroscopic transitions is aided by projecting combinations of micro-configurations to multi-electron states with "good" quantum numbers of angular momenta. In rare-earth (RE) compounds, atomic term labels are justifiably carried over to compounds, because…

Oxidative versus Non-oxidative Decarboxylation of Amino Acids: Conditions for the Preferential Formation of Either Strecker Aldehydes or Amines in Amino Acid/Lipid-Derived Reactive Carbonyl Model Systems.

PubMed

Zamora, Rosario; León, M Mercedes; Hidalgo, Francisco J

2015-09-16

Comparative formation of both 2-phenylethylamine and phenylacetaldehyde as a consequence of phenylalanine degradation by carbonyl compounds was studied in an attempt to understand if the amine/aldehyde ratio can be changed as a function of reaction conditions. The assayed carbonyl compounds were selected because of the presence in the chain of both electron-donating and electron-withdrawing groups and included alkenals, alkadienals, epoxyalkenals, oxoalkenals, and hydroxyalkenals as well as lipid hydroperoxides. The obtained results showed that the 2-phenylethylamine/phenylacetaldehyde ratio depended upon both the carbonyls and the reaction conditions. Thus, it can be increased using electron-donating groups in the chain of the carbonyl compound, small amounts of carbonyl compound, low oxygen content, increasing the pH, or increasing the temperature at pH 6. Opposed conditions (use of electron-withdrawing groups in the chain of the carbonyl compound, large amounts of carbonyl compound, high oxygen contents, low pH values, and increasing temperatures at low pH values) would decrease the 2-phenylethylamine/phenylacetaldehyde ratio, and the formation of aldehydes over amines in amino acid degradations would be favored.

On irreversible adsorption of electron-donating compounds in aqueous solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tamon, Hajime; Atsushi, Masanori; Okazaki, Morio

Activated carbons and synthetic adsorbents have been used for liquid purification and wastewater treatment. The feasibility of an adsorption process depends greatly on the cost of regeneration of spent adsorbents. If irreversible adsorption occurs, regeneration of spent adsorbent is very difficult. Hence, it is very important to understand why irreversible adsorption appears in aqueous solution. In the adsorption of electron-donating compounds such as phenol, aniline, L-phenylalanine, and L-tyrosine from aqueous solution, irreversibility was observed on activated carbon and graphite. The compounds, except L-tyrosine, were reversibly adsorbed on a synthetic adsorbent. In the case where the carbonaceous adsorbents contacted the aqueousmore » solution containing electron-donating compounds for a long time, the irreversible amount adsorbed increased with the contact time. A two-state adsorption model was used to explain why the irreversible adsorption of electron-donating compound appears in aqueous solution. First, the compound is adsorbed in the precursor state for irreversible adsorption, and then moves into its irreversible state over a potential energy barrier after a long contact time. The appearance of irreversible adsorption was qualitatively explained by the two-state adsorption model.« less

Picture of the Week: Hacking the bio-nano interface for better biofuels

Science.gov Websites

) influence electron transfer between the enzyme and the electrode to determine the best placement of enzymes compounds) influence electron transfer between the enzyme and the electrode to determine the best placement studied how three quinones (a class of organic compounds) influence electron transfer between the enzyme

Economic analysis of crystal growth in space

NASA Technical Reports Server (NTRS)

Ulrich, D. R.; Chung, A. M.; Yan, C. S.; Mccreight, L. R.

1972-01-01

Many advanced electronic technologies and devices for the 1980's are based on sophisticated compound single crystals, i.e. ceramic oxides and compound semiconductors. Space processing of these electronic crystals with maximum perfection, purity, and size is suggested. No ecomonic or technical justification was found for the growth of silicon single crystals for solid state electronic devices in space.

Implementing CORAL: An Electronic Resource Management System

ERIC Educational Resources Information Center

Whitfield, Sharon

2011-01-01

A 2010 electronic resource management survey conducted by Maria Collins of North Carolina State University and Jill E. Grogg of University of Alabama Libraries found that the top six electronic resources management priorities included workflow management, communications management, license management, statistics management, administrative…

Odor Profile of Different Varieties of Extra-Virgin Olive Oil During Deep Frying Using an Electronic Nose and SPME-GC-FID

NASA Astrophysics Data System (ADS)

Messina, Valeria; Biolatto, Andrea; Sancho, Ana; Descalzo, Adriana; Grigioni, Gabriela; de Reca, Noemí Walsöe

2011-09-01

The aim of the performed work was to evaluate with an electronic nose changes in odor profile of Arauco and Arbequina varieties of extra-virgin olive oil during deep-frying. Changes in odor were analyzed using an electronic nose composed of 16 sensors. Volatile compounds were analyzed by SPME-GC-FID. Principal Component Analysis was applied for electronic results. Arauco variety showed the highest response for sensors. Statistical analysis for volatile compounds indicated a significant (P<0.001) interaction between variety and time of frying processes. Arauco variety showed the highest production of volatile compounds at 60 min of deep frying. The two varieties presented distinct patterns of volatile products, being clearly identified with the electronic nose.

Hybrid networks based on epoxidized camelina oil

PubMed Central

Balanuca, Brindusa; Stan, Raluca; Lungu, Adriana; Vasile, Eugeniu; Iovu, Horia

2017-01-01

Abstract Lately, renewable resources received great attention in the macromolecular compounds area, regarding the design of the monomers and polymers with different applications. In this study the capacity of several modified vegetable oil-based monomers to build competitive hybrid networks was investigate, taking into account thermal and mechanical behavior of the designed materials. In order to synthesize such competitive nanocomposites, the selected renewable raw material, camelina oil, was employed due to the non-toxicity and biodegradability behavior. General properties of epoxidized camelina oil-based materials were improved by loading of different types of organic-inorganic hybrid compounds – polyhedral oligomeric silsesquioxane (POSS) bearing one (POSS1Ep) or eight (POSS8Ep) epoxy rings on the cages. In order to identify the chemical changes occurring after the thermal curing reactions, FT-IR spectrometry was employed. The new synthesized nanocomposites based on epoxidized camelina oil (ECO) were characterized by dynamic mechanical analyze and thermogravimetric analyze. The morphology of the ECO-based materials was investigate by scanning electron microscopy and supplementary information regarding the presence of the POSS compounds were establish by energy dispersive X-ray analysis and X-ray photoelectron spectroscopy. The smooth materials without any separation phase indicates a well dispersion of the Si–O–Si cages within the organic matrix and the incorporation of this hybrid compounds into the ECO network demonstrates to be a well strategy to improve the thermal and mechanical properties, simultaneously. PMID:29491775

Electronic Structure of GdCuGe Intermetallic Compound

NASA Astrophysics Data System (ADS)

Lukoyanov, A. V.; Knyazev, Yu. V.; Kuz'min, Yu. I.

2018-04-01

The electronic structure of GdCuGe intermetallic compound has been studied. Spin-polarized energy spectrum calculations have been performed by the band method with allowance for strong electron correlations in the 4 f-shell of gadolinium ions. Antiferromagnetic ordering of GdCuGe at low temperatures has been obtained in a theoretical calculation, with the value of the effective magnetic moment of gadolinium ions reproduced in fair agreement with experimental data. The electronic density of states has been analyzed. An optical conductivity spectrum has been calculated for GdCuGe; it reveals specific features that are analogous to the ones discovered previously in the GdCuSi compound with a similar hexagonal structure.

Electronic Library: A TERI Experiment.

ERIC Educational Resources Information Center

Kar, Debal C.; Deb, Subrata; Kumar, Satish

2003-01-01

Discusses the development of Electronic Library at TERI (The Energy and Resources Institute, New Delhi). Highlights include: hardware and software used; the digital library/Virtual Electronic Library; directory of Internet journals; virtual reference resources; electronic collection/Physical Electronic Library; downloaded online full-length…

Potential of Fruit Wastes as Natural Resources of Bioactive Compounds

PubMed Central

Deng, Gui-Fang; Shen, Chen; Xu, Xiang-Rong; Kuang, Ru-Dan; Guo, Ya-Jun; Zeng, Li-Shan; Gao, Li-Li; Lin, Xi; Xie, Jie-Feng; Xia, En-Qin; Li, Sha; Wu, Shan; Chen, Feng; Ling, Wen-Hua; Li, Hua-Bin

2012-01-01

Fruit wastes are one of the main sources of municipal waste. In order to explore the potential of fruit wastes as natural resources of bioactive compounds, the antioxidant potency and total phenolic contents (TPC) of lipophilic and hydrophilic components in wastes (peel and seed) of 50 fruits were systematically evaluated. The results showed that different fruit residues had diverse antioxidant potency and the variation was very large. Furthermore, the main bioactive compounds were identified and quantified, and catechin, cyanidin 3-glucoside, epicatechin, galangin, gallic acid, homogentisic acid, kaempferol, and chlorogenic acid were widely found in these residues. Especially, the values of ferric-reducing antioxidant power (FRAP), trolox equivalent antioxidant capacity (TEAC) and TPC in the residues were higher than in pulps. The results showed that fruit residues could be inexpensive and readily available resources of bioactive compounds for use in the food and pharmaceutical industries. PMID:22942704

Potential of fruit wastes as natural resources of bioactive compounds.

PubMed

Deng, Gui-Fang; Shen, Chen; Xu, Xiang-Rong; Kuang, Ru-Dan; Guo, Ya-Jun; Zeng, Li-Shan; Gao, Li-Li; Lin, Xi; Xie, Jie-Feng; Xia, En-Qin; Li, Sha; Wu, Shan; Chen, Feng; Ling, Wen-Hua; Li, Hua-Bin

2012-01-01

Fruit wastes are one of the main sources of municipal waste. In order to explore the potential of fruit wastes as natural resources of bioactive compounds, the antioxidant potency and total phenolic contents (TPC) of lipophilic and hydrophilic components in wastes (peel and seed) of 50 fruits were systematically evaluated. The results showed that different fruit residues had diverse antioxidant potency and the variation was very large. Furthermore, the main bioactive compounds were identified and quantified, and catechin, cyanidin 3-glucoside, epicatechin, galangin, gallic acid, homogentisic acid, kaempferol, and chlorogenic acid were widely found in these residues. Especially, the values of ferric-reducing antioxidant power (FRAP), trolox equivalent antioxidant capacity (TEAC) and TPC in the residues were higher than in pulps. The results showed that fruit residues could be inexpensive and readily available resources of bioactive compounds for use in the food and pharmaceutical industries.

Electron shuttles in biotechnology.

PubMed

Watanabe, Kazuya; Manefield, Mike; Lee, Matthew; Kouzuma, Atsushi

2009-12-01

Electron-shuttling compounds (electron shuttles [ESs], or redox mediators) are essential components in intracellular electron transfer, while microbes also utilize self-produced and naturally present ESs for extracellular electron transfer. These compounds assist in microbial energy metabolism by facilitating electron transfer between microbes, from electron-donating substances to microbes, and/or from microbes to electron-accepting substances. Artificially supplemented ESs can create new routes of electron flow in the microbial energy metabolism, thereby opening up new possibilities for the application of microbes to biotechnology processes. Typical examples of such processes include halogenated-organics bioremediation, azo-dye decolorization, and microbial fuel cells. Herein we suggest that ESs can be applied widely to create new microbial biotechnology processes.

Solid State Research, 1973:2.

DTIC Science & Technology

MERCURY COMPOUNDS, CADMIUM COMPOUNDS, TELLURIDES, NEODYMIUM COMPOUNDS, PHOSPHATES , ELECTRON TRANSITIONS, INFRARED OPTICAL MATERIALS, CRYSTAL GROWTH, MAGNESIUM OXIDES, PHOSPHORESCENT MATERIALS, SEMICONDUCTOR DIODES, MICROELECTRONICS

Using the 18-Electron Rule To Understand the Nominal 19-Electron Half-Heusler NbCoSb with Nb Vacancies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeier, Wolfgang G.; Anand, Shashwat; Huang, Lihong

The 18-electron rule is a widely used criterion in the search for new half-Heusler thermoelectric materials. However, several 19-electron compounds such as NbCoSb have been found to be stable and exhibit thermoelectric properties rivaling state-of-the art materials. Using synchrotron X-ray diffraction and density functional theory calculations, we show that samples with nominal (19-electron) composition NbCoSb actually contain a half-Heusler phase with composition Nb0.84CoSb. The large amount of stable Nb vacancies reduces the overall electron count, which brings the stoichiometry of the compound close to an 18-electron count, and stabilizes the material. Excess electrons beyond 18 electrons provide heavy doping neededmore » to make these good thermoelectric materials. This work demonstrates that considering possible defect chemistry and allowing small variation of electron counting leads to extra degrees of freedom for tailoring thermoelectric properties and exploring new compounds. Here we discuss the 18-electron rule as a guide to find defect-free half-Heusler semiconductors. Other electron counts such as 19-electron NbCoSb can also be expected to be stable as n-type metals, perhaps with cation vacancy defects to reduce the electron count.« less

Theoretical studies of the nitrogen containing compounds adsorption behavior on Na(I)Y and rare earth exchanged RE(III)Y zeolites.

PubMed

Geng, Wei; Zhang, Haitao; Zhao, Xuefei; Zan, Wenyan; Gao, Xionghou; Yao, Xiaojun

2015-01-01

In this work, the adsorption behavior of nitrogen containing compounds including NH3, pyridine, quinoline, and carbazole on Na(I)Y and rare earth exchanged La(III)Y, Pr(III)Y, Nd(III)Y zeolites was investigated by density functional theory (DFT) calculations. The calculation results demonstrate that rare earth exchanged zeolites have stronger adsorption ability for nitrogen containing compounds than Na(I)Y. Rare earth exchanged zeolites exhibit strongest interaction with quinoline while weakest with carbazole. Nd(III)Y zeolites are found to have strongest adsorption to all the studied nitrogen containing compounds. The analysis of the electronic total charge density and electron orbital overlaps show that nitrogen containing compounds interact with zeolites by π-electrons of the compounds and the exchanged metal atom. Mulliken charge population analysis also proves that adsorption energies are strongly dependent on the charge transfer between the nitrogen containing molecules and exchanged metal atom in the zeolites.

Thermoelectric performance and the role of anti-site disorder in the 24-electron Heusler TiFe2Sn.

PubMed

Buffon, Malinda L C; Laurita, Geneva; Lamontagne, Leo; Levin, Emily E; Mooraj, Shahryar; Lloyd, Demetrious L; White, Natalie; Pollock, Tresa M; Seshadri, Ram

2017-10-11

Heusler compounds XY 2 Z with 24 valence electrons per formula unit are potential thermoelectric materials, given their thermal and chemical stability and their relatively earth-abundant constituent elements. We present results on the 24-electron compound TiFe 2 Sn here. First principles calculations on this compound suggest semiconducting behavior. A relatively flat conduction band that could be associated with a high Seebeck coefficient upon electron doping is found. A series of compounds have been prepared and characterized using a combination of synchrotron x-ray and neutron diffraction studies to understand the effects of site order/disorder phenomena and n-type doping. Samples fabricated by a three step processing approach were subjected to high temperature Seebeck and electrical resistivity measurements. Ti:Fe anti-site disorder is present in the stoichiometric compound and these defects are reduced when starting Ti-rich compositions are employed. Additionally, we investigate control of the Seebeck coefficient through the introduction of carriers through the substitution of Sb on the Sn site in these intrinsically p-type materials.

Development of Electronic Resources across Networks in Thailand.

ERIC Educational Resources Information Center

Ratchatavorn, Phandao

2002-01-01

Discusses the development of electronic resources across library networks in Thailand to meet user needs, particularly electronic journals. Topics include concerns about journal access; limited budgets for library acquisitions of journals; and sharing resources through a centralized database system that allows Web access to journals via Internet…

Electronic Resource Management 2.0: Using Web 2.0 Technologies as Cost-Effective Alternatives to an Electronic Resource Management System

ERIC Educational Resources Information Center

Murray, Adam

2008-01-01

Designed to assist with the management of e-resources, electronic resource management (ERM) systems are time- and fund-consuming to purchase and maintain. Questions of system compatibility, data population, and workflow design/redesign can be difficult to answer; sometimes those answers are not what we'd prefer to hear. The two primary functions…

Gaseous insulators for high voltage electrical equipment

DOEpatents

Christophorou, Loucas G.; James, David R.; Pace, Marshall O.; Pai, Robert Y.

1979-01-01

Gaseous insulators comprise compounds having high attachment cross sections for electrons having energies in the 0-1.3 electron volt range. Multi-component gaseous insulators comprise compounds and mixtures having overall high electron attachment cross sections in the 0-1.3 electron volt range and moderating gases having high cross sections for inelastic interactions with electrons of energies 1-4 electron volts. Suitable electron attachment components include hexafluorobutyne, perfluorobutene-2, perfluorocyclobutane, perfluorodimethylcyclobutane, perfluorocyclohexene, perfluoromethylcyclohexane, hexafluorobutadiene, perfluoroheptene-1 and hexafluoroazomethane. Suitable moderating gases include N.sub.2, CO, CO.sub.2 and H.sub.2. The gaseous insulating mixture can also contain SF.sub.6, perfluoropropane and perfluorobenzene.

Gaseous insulators for high voltage electrical equipment

DOEpatents

Christophorou, Loucas G.; James, David R.; Pace, Marshall O.; Pai, Robert Y.

1981-01-01

Gaseous insulators comprise compounds having high attachment cross sections for electrons having energies in the 0-1.3 electron volt range. Multi-component gaseous insulators comprise compounds and mixtures having overall high electron attachment cross sections in the 0-1.3 electron volt range and moderating gases having high cross sections for inelastic interactions with electrons of energies 1-4 electron volts. Suitable electron attachment components include hexafluorobutyne, perfluorobutene-2, perfluorocyclobutane, perfluorodimethylcyclobutane, perfluorocyclohexene, perfluoromethylcyclohexane, hexafluorobutadiene, perfluoroheptene-1 and hexafluoroazomethane. Suitable moderating gases include N.sub.2, CO, CO.sub.2 and H.sub.2. The gaseous insulating mixture can also contain SF.sub.6, perfluoropropane and perfluorobenzene.

The NCGC Pharmaceutical Collection: A comprehensive resource of clinically approved drugs enabling repurposing and chemical genomics

PubMed Central

Huang, Ruili; Southall, Noel; Wang, Yuhong; Yasgar, Adam; Shinn, Paul; Jadhav, Ajit; Nguyen, Dac-Trung; Austin, Christopher P.

2011-01-01

Small-molecule compounds approved for use as drugs may be “repurposed” for new indications and studied to determine the mechanisms of their beneficial and adverse effects. A comprehensive collection of all small-molecule drugs approved for human use would be invaluable for systematic repurposing across human diseases, particularly for rare and neglected diseases, for which the cost and time required for development of a new chemical entity are often prohibitive. Previous efforts to build such a comprehensive collection have been limited by the complexities, redundancies, and semantic inconsistencies of drug naming within and among regulatory agencies worldwide; a lack of clear conceptualization of what constitutes a drug; and a lack of access to physical samples. We report here the creation of a definitive, complete, and nonredundant list of all approved molecular entities as a freely available electronic resource and a physical collection of small molecules amenable to high-throughput screening. PMID:21525397

Veterinary Compounding: Regulation, Challenges, and Resources

PubMed Central

Davidson, Gigi

2017-01-01

The spectrum of therapeutic need in veterinary medicine is large, and the availability of approved drug products for all veterinary species and indications is relatively small. For this reason, extemporaneous preparation, or compounding, of drugs is commonly employed to provide veterinary medical therapies. The scope of veterinary compounding is broad and focused primarily on meeting the therapeutic needs of companion animals and not food-producing animals in order to avoid human exposure to drug residues. As beneficial as compounded medical therapies may be to animal patients, these therapies are not without risks, and serious adverse events may occur from poor quality compounds or excipients that are uniquely toxic when administered to a given species. Other challenges in extemporaneous compounding for animals include significant regulatory variation across the global veterinary community, a relative lack of validated compounding formulas for use in animals, and poor adherence by compounders to established compounding standards. The information presented in this article is intended to provide an overview of the current landscape of compounding for animals; a discussion on associated benefits, risks, and challenges; and resources to aid compounders in preparing animal compounds of the highest possible quality. PMID:28075379

Shaping the Electronic Library--The UW-Madison Approach.

ERIC Educational Resources Information Center

Dean, Charles W., Ed.; Frazier, Ken; Pope, Nolan F.; Gorman, Peter C.; Dentinger, Sue; Boston, Jeanne; Phillips, Hugh; Daggett, Steven C.; Lundquist, Mitch; McClung, Mark; Riley, Curran; Allan, Craig; Waugh, David

1998-01-01

This special theme section describes the University of Wisconsin-Madison's experience building its Electronic Library. Highlights include integrating resources and services; the administrative framework; the public electronic library, including electronic publishing capability and access to World Wide Web-based and other electronic resources;…

The electronic properties of SWNTs intercalated by electron acceptors

NASA Astrophysics Data System (ADS)

Chernysheva, M. V.; Kiseleva, E. A.; Verbitskii, N. I.; Eliseev, A. A.; Lukashin, A. V.; Tretyakov, Yu. D.; Savilov, S. V.; Kiselev, N. A.; Zhigalina, O. M.; Kumskov, A. S.; Krestinin, A. V.; Hutchison, J. L.

2008-05-01

Here we report synthesis of Chal@SWNT nanocomposites (where Chal=S, Se and Te) and the impact of the intercalated electron-acceptor compounds on the electronic properties of SWNTs. The chalcogens were introduced to the channels of single-walled carbon nanotubes by molten media technique via impregnation of pre-opened SWNTs with melted guest compounds in vacuum. HRTEM imaging confirms the filling of nanotube channels by continuous nanostructures of corresponding chalcogens. The strong influence of incorporated matter on the electronic properties of the SWNTs was detected by Raman spectroscopy.

A scanning electron microscopy study of the macro-crystalline structure of 2-(2,4-dinitrobenzyl) pyridine

NASA Technical Reports Server (NTRS)

Ware, Jacqueline; Hammond, Ernest C., Jr.

1989-01-01

The compound, 2-(2,4-dinitrobenzyl) pyridine, was synthesized in the laboratory; an introductory level electron microscopy study of the macro-crystalline structure was conducted using the scanning electron microscope (SEM). The structure of these crystals was compared with the macrostructure of the crystal of 2-(2,4-dinitrobenzyl) pyridinium bromide, the hydrobromic salt of the compound which was also synthesized in the laboratory. A scanning electron microscopy crystal study was combined with a study of the principle of the electron microscope.

Building and Managing Electronic Resources in Digital Era in India with Special Reference to IUCAA and NIV, Pune: A Comparative Case Study

NASA Astrophysics Data System (ADS)

Sahu, H. K.; Singh, S. N.

2015-04-01

This paper discusses and presents a comparative case study of two libraries in Pune, India, Inter-University Centre for Astronomy and Astrophysics and Information Centre and Library of National Institute of Virology (Indian Council of Medical Research). It compares how both libraries have managed their e-resource collections, including acquisitions, subscriptions, and consortia arrangements, while also developing a collection of their own resources, including pre-prints and publications, video lectures, and other materials in an institutional repository. This study illustrates how difficult it is to manage electronic resources in a developing country like India, even though electronic resources are used more than print resources. Electronic resource management can be daunting, but with a systematic approach, various problems can be solved, and use of the materials will be enhanced.

Analysis of volatile organic compounds of ‘Fuji’ apples following electron beam irradiation and storage

NASA Astrophysics Data System (ADS)

Song, Hyun-Pa; Shim, Sung-Lye; Lee, Sun-Im; Kim, Dong-Ho; Kwon, Joong-Ho; Kim, Kyong-Su

2012-08-01

The volatile organic compounds of non-irradiated and electron-beam irradiated 'Fuji' apples (Malus domestica Borkh.) at 0, 0.5, and 1 kGy were isolated through simultaneous distillation extractions and analyzed using gas chromatograph-mass spectrometry. A total of 53 volatile organic compounds were characterized in 0 and 1 kGy irradiated samples, whereas two more compounds related to ketone and terpenoid group were identified in 0.5 kGy irradiated samples. The contents of volatile compounds were 24.33, 36.49, and 35.28 mg/kg in 0, 0.5, and 1 kGy irradiated samples, respectively. The major compounds identified were butanol, hexanal, [E]-2-hexenal, and hexanol in all samples. The relative content of alcohol increased after 30 days of storage in all samples, whereas that of aldehyde decreased. Although the contents of some volatile compounds were changed by electron-beam irradiation, the total yield and major flavor compounds of irradiated 'Fuji' apples were similar to, or even greater than, those of the control. Therefore, the application of e-beam irradiation if required for microbial decontamination of 'Fuji' apples is an acceptable method as it does not bring about any major quantitative changes of volatile organic compounds.

Use of electronic noses for detection of odour from animal production facilities: a review.

PubMed

Nimmermark, S

2001-01-01

In the field of controlling livestock and poultry odours in the internal and external environment and in derived food products, one main obstacle is how to measure the odour in a suitable way. Olfactometry and a human panel have been used in most studies of farm odour until now. Alternatives like electronic noses are interesting considering disadvantages for olfactometry regarding cost and labour requirement. An electronic device can produce an almost instant response which is useful in many applications. Studies have shown detection of farm odour for some electronic noses and also response to odour concentrations. Other studies have shown very high odour threshold values compared to human noses. Electronic noses with a large number of sensors have been developed since a base was formed in the 1950s. The fast progress in data processing and sensor development in the latest years have made the electronic noses interesting for a large number of industrial applications in the food processing industry, as well as in other areas. Materials like manure produce a complex mixture of odorous compounds and the interaction between these creates a unique odour where no specific dominating and characterising compound seems to exist. Related to swine farms almost 200 different odorous compounds have been reported. The electronic noses can, depending on the sensitivity of its sensors, detect some compounds at lower levels than the human nose, while other compounds offensive to a human nose cannot be detected. Proper function of the electronic noses with sensitivity for the odorous gases in the application must be followed by satisfying properties regarding ageing, temperature stability, humidity and other environmental factors.

A comparison of large-scale electron beam and bench-scale 60Co irradiations of simulated aqueous waste streams

NASA Astrophysics Data System (ADS)

Kurucz, Charles N.; Waite, Thomas D.; Otaño, Suzana E.; Cooper, William J.; Nickelsen, Michael G.

2002-11-01

The effectiveness of using high energy electron beam irradiation for the removal of toxic organic chemicals from water and wastewater has been demonstrated by commercial-scale experiments conducted at the Electron Beam Research Facility (EBRF) located in Miami, Florida and elsewhere. The EBRF treats various waste and water streams up to 450 l min -1 (120 gal min -1) with doses up to 8 kilogray (kGy). Many experiments have been conducted by injecting toxic organic compounds into various plant feed streams and measuring the concentrations of compound(s) before and after exposure to the electron beam at various doses. Extensive experimentation has also been performed by dissolving selected chemicals in 22,700 l (6000 gal) tank trucks of potable water to simulate contaminated groundwater, and pumping the resulting solutions through the electron beam. These large-scale experiments, although necessary to demonstrate the commercial viability of the process, require a great deal of time and effort. This paper compares the results of large-scale electron beam irradiations to those obtained from bench-scale irradiations using gamma rays generated by a 60Co source. Dose constants from exponential contaminant removal models are found to depend on the source of radiation and initial contaminant concentration. Possible reasons for observed differences such as a dose rate effect are discussed. Models for estimating electron beam dose constants from bench-scale gamma experiments are presented. Data used to compare the removal of organic compounds using gamma irradiation and electron beam irradiation are taken from the literature and a series of experiments designed to examine the effects of pH, the presence of turbidity, and initial concentration on the removal of various organic compounds (benzene, toluene, phenol, PCE, TCE and chloroform) from simulated groundwater.

Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector

DOE Office of Scientific and Technical Information (OSTI.GOV)

Genderen, E. van; Clabbers, M. T. B.; Center for Cellular Imaging and NanoAnalytics

A specialized quantum area detector for electron diffraction studies makes it possible to solve the structure of small organic compound nanocrystals in non-cryo conditions by direct methods. Until recently, structure determination by transmission electron microscopy of beam-sensitive three-dimensional nanocrystals required electron diffraction tomography data collection at liquid-nitrogen temperature, in order to reduce radiation damage. Here it is shown that the novel Timepix detector combines a high dynamic range with a very high signal-to-noise ratio and single-electron sensitivity, enabling ab initio phasing of beam-sensitive organic compounds. Low-dose electron diffraction data (∼0.013 e{sup −} Å{sup −2} s{sup −1}) were collected at roommore » temperature with the rotation method. It was ascertained that the data were of sufficient quality for structure solution using direct methods using software developed for X-ray crystallography (XDS, SHELX) and for electron crystallography (ADT3D/PETS, SIR2014)« less

Electron spin resonance of an irradiated single crystal of potassium hydrogen maleate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iwasaki, Machio; Itoh, Koichi

1963-09-15

Electron spin resonance absorptions of x-irradiated single crystals of potassium hydrogen maleate and potassium deuterium maleate were observed. Both compounds gave the same hyperfine structures, although the slightly sharper line widths were observed for the deuterium exchanged compound.

Electron-phonon superconductivity in YIn3

NASA Astrophysics Data System (ADS)

Billington, D.; Llewellyn-Jones, T. M.; Maroso, G.; Dugdale, S. B.

2013-08-01

First-principles calculations of the electron-phonon coupling were performed on the cubic intermetallic compound YIn3. The electron-phonon coupling constant was found to be λep = 0.42. Using the Allen-Dynes formula with a Coulomb pseudopotential of μ* = 0.10, a Tc of approximately 0.77 K is obtained which is reasonably consistent with the experimentally observed temperature (between 0.8 and 1.1 K). The results indicate that conventional electron-phonon coupling is capable of producing the superconductivity in this compound.

Developing Humanities Collections in the Digital Age: Exploring Humanities Faculty Engagement with Electronic and Print Resources

ERIC Educational Resources Information Center

Kachaluba, Sarah Buck; Brady, Jessica Evans; Critten, Jessica

2014-01-01

This article is based on quantitative and qualitative research examining humanities scholars' understandings of the advantages and disadvantages of print versus electronic information resources. It explores how humanities' faculty members at Florida State University (FSU) use print and electronic resources, as well as how they perceive these…

Using a Decision Grid Process to Build Consensus in Electronic Resources Cancellation Decisions

ERIC Educational Resources Information Center

Foudy, Gerri; McManus, Alesia

2005-01-01

Many libraries are expending an increasing part of their collections budgets on electronic resources. At the same time many libraries, especially those which are state funded, face diminishing budgets and high rates of inflation for serials subscriptions in all formats, including electronic resources. Therefore, many libraries need to develop ways…

Investigating biological activity spectrum for novel styrylquinazoline analogues.

PubMed

Jampilek, Josef; Musiol, Robert; Finster, Jacek; Pesko, Matus; Carroll, James; Kralova, Katarina; Vejsova, Marcela; O'Mahony, Jim; Coffey, Aidan; Dohnal, Jiri; Polanski, Jaroslaw

2009-10-23

In this study, series of ring-substituted 2-styrylquinazolin-4(3H)-one and 4-chloro-2-styrylquinazoline derivatives were prepared. The syntheses of the discussed compounds are presented. The compounds were analyzed by RP-HPLC to determine lipophilicity. They were tested for their inhibitory activity on photosynthetic electron transport (PET) in spinach (Spinacia oleracea L.) chloroplasts. Primary in vitro screening of the synthesized compounds was also performed against four mycobacterial strains and against eight fungal strains. Several compounds showed biological activity comparable with or higher than that of the standard isoniazid. It was found that the electronic properties of the R substituent, and not the total lipophilicity of the compound, were decisive for the photosynthesis-inhibiting activity of tested compounds.

TMDB: a literature-curated database for small molecular compounds found from tea.

PubMed

Yue, Yi; Chu, Gang-Xiu; Liu, Xue-Shi; Tang, Xing; Wang, Wei; Liu, Guang-Jin; Yang, Tao; Ling, Tie-Jun; Wang, Xiao-Gang; Zhang, Zheng-Zhu; Xia, Tao; Wan, Xiao-Chun; Bao, Guan-Hu

2014-09-16

Tea is one of the most consumed beverages worldwide. The healthy effects of tea are attributed to a wealthy of different chemical components from tea. Thousands of studies on the chemical constituents of tea had been reported. However, data from these individual reports have not been collected into a single database. The lack of a curated database of related information limits research in this field, and thus a cohesive database system should necessarily be constructed for data deposit and further application. The Tea Metabolome database (TMDB), a manually curated and web-accessible database, was developed to provide detailed, searchable descriptions of small molecular compounds found in Camellia spp. esp. in the plant Camellia sinensis and compounds in its manufactured products (different kinds of tea infusion). TMDB is currently the most complete and comprehensive curated collection of tea compounds data in the world. It contains records for more than 1393 constituents found in tea with information gathered from 364 published books, journal articles, and electronic databases. It also contains experimental 1H NMR and 13C NMR data collected from the purified reference compounds or collected from other database resources such as HMDB. TMDB interface allows users to retrieve tea compounds entries by keyword search using compound name, formula, occurrence, and CAS register number. Each entry in the TMDB contains an average of 24 separate data fields including its original plant species, compound structure, formula, molecular weight, name, CAS registry number, compound types, compound uses including healthy benefits, reference literatures, NMR, MS data, and the corresponding ID from databases such as HMDB and Pubmed. Users can also contribute novel regulatory entries by using a web-based submission page. The TMDB database is freely accessible from the URL of http://pcsb.ahau.edu.cn:8080/TCDB/index.jsp. The TMDB is designed to address the broad needs of tea biochemists, natural products chemists, nutritionists, and members of tea related research community. The TMDB database provides a solid platform for collection, standardization, and searching of compounds information found in tea. As such this database will be a comprehensive repository for tea biochemistry and tea health research community.

Two-Center/Three-Electron Sigma Half-Bonds in Main Group and Transition Metal Chemistry.

PubMed

Berry, John F

2016-01-19

First proposed in a classic Linus Pauling paper, the two-center/three-electron (2c/3e) σ half-bond challenges the extremes of what may or may not be considered a chemical bond. Two electrons occupying a σ bonding orbital and one electron occupying the antibonding σ* orbital results in bond orders of ∼0.5 that are characteristic of metastable and exotic species, epitomized in the fleetingly stable He2(+) ion. In this Account, I describe the use of coordination chemistry to stabilize such fugacious three-electron bonded species at disparate ends of the periodic table. A recent emphasis in the chemistry of metal-metal bonds has been to prepare compounds with extremely short metal-metal distances and high metal-metal bond orders. But similar chemistry can be used to explore metal-metal bond orders less than one, including 2c/3e half-bonds. Bimetallic compounds in the Ni2(II,III) and Pd2(II,III) oxidation states were originally examined in the 1980s, but the evidence collected at that time suggested that they did not contain 2c/3e σ bonds. Both classes of compounds have been re-examined using EPR spectroscopy and modern computational methods that show the unpaired electron of each compound to occupy a M-M σ* orbital, consistent with 2c/3e Ni-Ni and Pd-Pd σ half-bonds. Elsewhere on the periodic table, a seemingly unrelated compound containing a trigonal bipyramidal Cu3S2 core caused a stir, leaving prominent theorists at odds with one another as to whether the compound contains a S-S bond. Due to my previous experience with 2c/3e metal-metal bonds, I suggested that the Cu3S2 compound could contain a 2c/3e S-S σ half-bond in the previously unknown oxidation state of S2(3-). By use of the Cambridge Database, a number of other known compounds were identified as potentially containing S2(3-) ligands, including a noteworthy set of cyclopentadienyl-supported compounds possessing diamond-shaped Ni2E2 units with E = S, Se, and Te. These compounds were subjected to extensive studies using X-ray absorption spectroscopy, X-ray photoelectron spectroscopy, density functional theory, and wave function-based computational methods, as well as chemical oxidation and reduction. The compounds contain E-E 2c/3e σ half-bonds and unprecedented E2(3-) "subchalcogenide" ligands, ushering in a new oxidation state paradigm for transition metal-chalcogen chemistry.

Bulk semiconducting scintillator device for radiation detection

DOEpatents

Stowe, Ashley C.; Burger, Arnold; Groza, Michael

2016-08-30

A bulk semiconducting scintillator device, including: a Li-containing semiconductor compound of general composition Li-III-VI.sub.2, wherein III is a Group III element and VI is a Group VI element; wherein the Li-containing semiconductor compound is used in one or more of a first mode and a second mode, wherein: in the first mode, the Li-containing semiconductor compound is coupled to an electrical circuit under bias operable for measuring electron-hole pairs in the Li-containing semiconductor compound in the presence of neutrons and the Li-containing semiconductor compound is also coupled to current detection electronics operable for detecting a corresponding current in the Li-containing semiconductor compound; and, in the second mode, the Li-containing semiconductor compound is coupled to a photodetector operable for detecting photons generated in the Li-containing semiconductor compound in the presence of the neutrons.

Does menaquinone participate in brain astrocyte electron transport?

PubMed

Lovern, Douglas; Marbois, Beth

2013-10-01

Quinone compounds act as membrane resident carriers of electrons between components of the electron transport chain in the periplasmic space of prokaryotes and in the mitochondria of eukaryotes. Vitamin K is a quinone compound in the human body in a storage form as menaquinone (MK); distribution includes regulated amounts in mitochondrial membranes. The human brain, which has low amounts of typical vitamin K dependent function (e.g., gamma carboxylase) has relatively high levels of MK, and different regions of brain have different amounts. Coenzyme Q (Q), is a quinone synthesized de novo, and the levels of synthesis decline with age. The levels of MK are dependent on dietary intake and generally increase with age. MK has a characterized role in the transfer of electrons to fumarate in prokaryotes. A newly recognized fumarate cycle has been identified in brain astrocytes. The MK precursor menadione has been shown to donate electrons directly to mitochondrial complex III. Vitamin K compounds function in the electron transport chain of human brain astrocytes. Copyright © 2013 Elsevier Ltd. All rights reserved.

The utilization of poisons information resources in Australasia.

PubMed

Fountain, J S; Reith, D M; Holt, A

2014-02-01

To identify poisons information resources most commonly utilized by Australasian Emergency Department staff, and examine attitudes regarding the benefits and user experience of the electronic products used. A survey tool was mailed to six Emergency Departments each in New Zealand and Australia to be answered by medical and nursing staff. Eighty six (71.7%) responses were received from the 120 survey forms sent: 70 (81%) responders were medical staff, the remainder nursing. Electronic resources were the most accessed poisons information resource in New Zealand; Australians preferring discussion with a colleague; Poisons Information Centers were the least utilized resource in both countries. With regard to electronic resources, further differences were recognized between countries in: ease of access, ease of use, quality of information and quantity of information, with New Zealand better in all four themes. New Zealand ED staff favored electronic poisons information resources while Australians preferred discussion with a colleague. That Poisons Information Centers were the least utilized resource was surprising. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

One-atom-layer 4×4 compound in (Tl, Pb)/Si(111) system

NASA Astrophysics Data System (ADS)

Mihalyuk, A. N.; Hsing, C. R.; Wei, C. M.; Gruznev, D. V.; Bondarenko, L. V.; Tupchaya, A. Y.; Zotov, A. V.; Saranin, A. A.

2017-03-01

An ordered 4×4-periodicity 2D compound has been found in the (Tl, Pb)/Si(111) system and its composition, structure and electronic properties have been characterized using low-energy electron diffraction, scanning tunneling microscopy observations and density-functional-theory calculations. The compound has been concluded to contain 9 Tl atoms and 12 Pb atoms per 4×4 unit cell, i.e., 0.56 ML of Tl and 0.75 ML of Pb. Structural model was proposed for the 4×4-(Tl, Pb) compound where building blocks are a hexagonal array of 12 Pb atoms, a triangular array of 6 Tl atoms and a Tl trimer. The proposed structure has a C3 symmetry and occurs in the two equivalent orientations. The electron band structure of the compound contains two metallic spin-split surface-state bands. Bearing in mind the advanced properties of the known √{ 3 } ×√{ 3 } 2D compound in the same (Tl, Pb)/Si(111) system (i.e., combination of giant Rashba effect and superconductivity), the found 4×4-(Tl, Pb) compound is believed to be a promising object for exploration of its superconductive properties.

Compound Event Barrier Coverage in Wireless Sensor Networks under Multi-Constraint Conditions.

PubMed

Zhuang, Yaoming; Wu, Chengdong; Zhang, Yunzhou; Jia, Zixi

2016-12-24

It is important to monitor compound event by barrier coverage issues in wireless sensor networks (WSNs). Compound event barrier coverage (CEBC) is a novel coverage problem. Unlike traditional ones, the data of compound event barrier coverage comes from different types of sensors. It will be subject to multiple constraints under complex conditions in real-world applications. The main objective of this paper is to design an efficient algorithm for complex conditions that can combine the compound event confidence. Moreover, a multiplier method based on an active-set strategy (ASMP) is proposed to optimize the multiple constraints in compound event barrier coverage. The algorithm can calculate the coverage ratio efficiently and allocate the sensor resources reasonably in compound event barrier coverage. The proposed algorithm can simplify complex problems to reduce the computational load of the network and improve the network efficiency. The simulation results demonstrate that the proposed algorithm is more effective and efficient than existing methods, especially in the allocation of sensor resources.

Compound Event Barrier Coverage in Wireless Sensor Networks under Multi-Constraint Conditions

PubMed Central

Zhuang, Yaoming; Wu, Chengdong; Zhang, Yunzhou; Jia, Zixi

2016-01-01

It is important to monitor compound event by barrier coverage issues in wireless sensor networks (WSNs). Compound event barrier coverage (CEBC) is a novel coverage problem. Unlike traditional ones, the data of compound event barrier coverage comes from different types of sensors. It will be subject to multiple constraints under complex conditions in real-world applications. The main objective of this paper is to design an efficient algorithm for complex conditions that can combine the compound event confidence. Moreover, a multiplier method based on an active-set strategy (ASMP) is proposed to optimize the multiple constraints in compound event barrier coverage. The algorithm can calculate the coverage ratio efficiently and allocate the sensor resources reasonably in compound event barrier coverage. The proposed algorithm can simplify complex problems to reduce the computational load of the network and improve the network efficiency. The simulation results demonstrate that the proposed algorithm is more effective and efficient than existing methods, especially in the allocation of sensor resources. PMID:28029118

Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds

NASA Astrophysics Data System (ADS)

Herper, H. C.; Ahmed, T.; Wills, J. M.; Di Marco, I.; Björkman, T.; Iuşan, D.; Balatsky, A. V.; Eriksson, O.

2017-08-01

Recent progress in materials informatics has opened up the possibility of a new approach to accessing properties of materials in which one assays the aggregate properties of a large set of materials within the same class in addition to a detailed investigation of each compound in that class. Here we present a large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic structure and 4 f -hybridization function of a large body of Ce compounds. We systematically study the electronic structure and 4 f -hybridization function of a large body of Ce compounds with the goal of elucidating the nature of the 4 f states and their interrelation with the measured Kondo energy in these compounds. The hybridization function has been analyzed for more than 350 data sets (being part of the IMS database) of cubic Ce compounds using electronic structure theory that relies on a full-potential approach. We demonstrate that the strength of the hybridization function, evaluated in this way, allows us to draw precise conclusions about the degree of localization of the 4 f states in these compounds. The theoretical results are entirely consistent with all experimental information, relevant to the degree of 4 f localization for all investigated materials. Furthermore, a more detailed analysis of the electronic structure and the hybridization function allows us to make precise statements about Kondo correlations in these systems. The calculated hybridization functions, together with the corresponding density of states, reproduce the expected exponential behavior of the observed Kondo temperatures and prove a consistent trend in real materials. This trend allows us to predict which systems may be correctly identified as Kondo systems. A strong anticorrelation between the size of the hybridization function and the volume of the systems has been observed. The information entropy for this set of systems is about 0.42. Our approach demonstrates the predictive power of materials informatics when a large number of materials is used to establish significant trends. This predictive power can be used to design new materials with desired properties. The applicability of this approach for other correlated electron systems is discussed.

Effect of hot air drying on volatile compounds of Flammulina velutipes detected by HS-SPME-GC-MS and electronic nose.

PubMed

Yang, Wenjian; Yu, Jie; Pei, Fei; Mariga, Alfred Mugambi; Ma, Ning; Fang, Yong; Hu, Qiuhui

2016-04-01

Volatile compounds are important factors that affect the flavor quality of Flammulina velutipes, but the changes occurring during hot air drying is still unclear. To clarify the dynamic changes of flavor components during hot air drying, comprehensive flavor characterization and volatile compounds of F. velutipes were evaluated using electronic nose technology and headspace solid phase micro-extraction combined with gas chromatography-mass spectrometry (HS-SPME-GC-MS), respectively. Results showed that volatile components in F. velutipes significantly changed during hot air drying according to the principal component analysis and radar fingerprint chart of electronic nose. Volatile compounds of fresh F. velutipes consisted mainly of ketones, aldehydes and alcohols, and 3-octanone was the dominant compound. Drying process could significantly decrease the relative content of ketones and promoted the generation of alcohols, acids, and esters, which became the main volatile compounds of dried F. velutipes. These may provide a theoretical basis for the formation mechanism of flavor substances in dried F. velutipes. Copyright © 2015 Elsevier Ltd. All rights reserved.

Computer predictions on Rh-based double perovskites with unusual electronic and magnetic properties

NASA Astrophysics Data System (ADS)

Halder, Anita; Nafday, Dhani; Sanyal, Prabuddha; Saha-Dasgupta, Tanusri

2018-03-01

In search for new magnetic materials, we make computer prediction of structural, electronic and magnetic properties of yet-to-be synthesized Rh-based double perovskite compounds, Sr(Ca)2BRhO6 (B=Cr, Mn, Fe). We use combination of evolutionary algorithm, density functional theory, and statistical-mechanical tool for this purpose. We find that the unusual valence of Rh5+ may be stabilized in these compounds through formation of oxygen ligand hole. Interestingly, while the Cr-Rh and Mn-Rh compounds are predicted to be ferromagnetic half-metals, the Fe-Rh compounds are found to be rare examples of antiferromagnetic and metallic transition-metal oxide with three-dimensional electronic structure. The computed magnetic transition temperatures of the predicted compounds, obtained from finite temperature Monte Carlo study of the first principles-derived model Hamiltonian, are found to be reasonably high. The prediction of favorable growth condition of the compounds, reported in our study, obtained through extensive thermodynamic analysis should be useful for future synthesize of this interesting class of materials with intriguing properties.

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

NASA Astrophysics Data System (ADS)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

NASA Astrophysics Data System (ADS)

Chibani, S.; Arbouche, O.; Zemouli, M.; Amara, K.; Benallou, Y.; Azzaz, Y.; Belgoumène, B.; Bentayeb, A.; Ameri, M.

2018-01-01

The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew-Burke and Ernzerhof used for calculation of the structural parameters and elastic properties of TiIrAs and TiIrSb denotes that the computed lattice constants were in excellent agreement with the available experimental data and previous theoretical works. Furthermore, the calculated elastic constants for both compounds satisfy the Born criteria indicating their mechanical stabilities. The modified Becke-Johnson potential (TB-mBJ) was used to provide a better description of the electronic structures, which indicate that both compounds are narrow-gap semiconductors. Additionally, the investigations of thermoelectric performance were carried out using the results of ab initio band-structure calculations and the semi-classical Boltzmann theory within the constant relaxation time approximations. The predicted values of the figure of merit ZT e are close to unity at room temperature. This reveals that TiIrAs and TiIrSb compounds are excellent candidates for practical applications in the thermoelectric devices.

Structural, electronic, elastic, thermoelectric and thermodynamic properties of the NbMSb half heusler (M=Fe, Ru, Os) compounds with first principle calculations

NASA Astrophysics Data System (ADS)

Abid, O. Miloud; Menouer, S.; Yakoubi, A.; Khachai, H.; Omran, S. Bin; Murtaza, G.; Prakash, Deo; Khenata, R.; Verma, K. D.

2016-05-01

The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb (M = Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized augmented plane wave (FP-LAPW) plus local orbital (lo) method, based on the density functional theory (DFT) was employed for the present study. The equilibrium lattice parameter results are in good compliance with the available experimental measurements. The electronic band structure and Boltzmann transport calculations indicated a narrow indirect energy band gap for the compound having electronic structure favorable for thermoelectric performance as well as with substantial thermopowers at temperature ranges from 300 K to 800 K. Furthermore, good potential for thermoelectric performance (thermopower S ≥ 500 μeV) was found at higher temperature. In addition, the analysis of the charge density, partial and total densities of states (DOS) of three compounds demonstrate their semiconducting, ionic and covalent characters. Conversely, the calculated values of the Poisson's ratio and the B/G ratio indicate their ductile makeup. The thermal properties of the compounds were calculated by quasi-harmonic Debye model as implemented in the GIBBS code.

Checklist Manifesto for Electronic Resources: Getting Ready for the Fiscal Year and Beyond

ERIC Educational Resources Information Center

England, Lenore; Fu, Li; Miller, Stephen

2011-01-01

Organization of electronic resources workflow is critical in the increasingly complicated and complex world of library management. A simple organizational tool that can be readily applied to electronic resources management (ERM) is the use of checklists. Based on the principles discussed in The Checklist Manifesto: How to Get Things Right, the…

Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

PubMed Central

2011-01-01

The cytochrome P450 (CYP) enzymes are important in many areas, including pharmaceutical development. Subtle changes in the electronic structure of the active species, Compound I, have been postulated previously to account partly for the experimentally observed differences in reactivity between isoforms. Current predictive models of CYP metabolism typically assume an identical Compound I in all isoforms. Here we present a method to calculate the electronic structure and to estimate the Fe–O bond enthalpy of Compound I, and apply it to several human and bacterial CYP isoforms. Conformational flexibility is accounted for by sampling large numbers of structures from molecular dynamics simulations, which are subsequently optimized with density functional theory (B3LYP) based quantum mechanics/molecular mechanics. The observed differences in Compound I between human isoforms are small: They are generally smaller than the spread of values obtained for the same isoform starting from different initial structures. Hence, it is unlikely that the variation in activity between human isoforms is due to differences in the electronic structure of Compound I. A larger difference in electronic structure is observed between the human isoforms and P450cam and may be explained by the slightly different hydrogen-bonding environment surrounding the cysteinyl sulfur. The presence of substrate in the active site of all isoforms studied appears to cause a slight decrease in the Fe–O bond enthalpy, apparently due to displacement of water out of the active site, suggesting that Compound I is less stable in the presence of substrate. PMID:21863858

Endohedral gallide cluster superconductors and superconductivity in ReGa5.

PubMed

Xie, Weiwei; Luo, Huixia; Phelan, Brendan F; Klimczuk, Tomasz; Cevallos, Francois Alexandre; Cava, Robert Joseph

2015-12-22

We present transition metal-embedded (T@Gan) endohedral Ga-clusters as a favorable structural motif for superconductivity and develop empirical, molecule-based, electron counting rules that govern the hierarchical architectures that the clusters assume in binary phases. Among the binary T@Gan endohedral cluster systems, Mo8Ga41, Mo6Ga31, Rh2Ga9, and Ir2Ga9 are all previously known superconductors. The well-known exotic superconductor PuCoGa5 and related phases are also members of this endohedral gallide cluster family. We show that electron-deficient compounds like Mo8Ga41 prefer architectures with vertex-sharing gallium clusters, whereas electron-rich compounds, like PdGa5, prefer edge-sharing cluster architectures. The superconducting transition temperatures are highest for the electron-poor, corner-sharing architectures. Based on this analysis, the previously unknown endohedral cluster compound ReGa5 is postulated to exist at an intermediate electron count and a mix of corner sharing and edge sharing cluster architectures. The empirical prediction is shown to be correct and leads to the discovery of superconductivity in ReGa5. The Fermi levels for endohedral gallide cluster compounds are located in deep pseudogaps in the electronic densities of states, an important factor in determining their chemical stability, while at the same time limiting their superconducting transition temperatures.

E-waste management and resources recovery in France.

PubMed

Vadoudi, Kiyan; Kim, Junbeum; Laratte, Bertrand; Lee, Seung-Jin; Troussier, Nadège

2015-10-01

There are various issues of concern regarding electronic waste management, such as the toxicity of hazardous materials and the collection, recycling and recovery of useful resources. To understand the fate of electronic waste after collection and recycling, a products and materials flow analysis should be performed. This is a critical need, as material resources are becoming increasingly scarce and recycling may be able to provide secondary sources for new materials in the future. In this study, we investigate electronic waste systems, specifically the resource recovery or recycling aspects, as well as mapping electronic waste flows based on collection data in France. Approximately 1,588,453 t of new electrical and electronic equipment were sold in the French market in 2010. Of this amount, 430,000 t of electronic waste were collected, with the remaining 1,128,444 t remaining in stock. Furthermore, the total recycled amounts were 354,106 t and 11,396 t, respectively. The main electronic waste materials were ferrous metals (37%), plastic (22%), aluminium (12%), copper (11%) and glass (7%). This study will contribute to developing sustainable electronic waste and resource recycling systems in France. © The Author(s) 2015.

18 CFR 390.1 - Electronic registration.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 18 Conservation of Power and Water Resources 1 2013-04-01 2013-04-01 false Electronic registration. 390.1 Section 390.1 Conservation of Power and Water Resources FEDERAL ENERGY REGULATORY COMMISSION, DEPARTMENT OF ENERGY PROCEDURAL RULES ELECTRONIC REGISTRATION § 390.1 Electronic registration. Any person who...

18 CFR 390.1 - Electronic registration.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 18 Conservation of Power and Water Resources 1 2011-04-01 2011-04-01 false Electronic registration. 390.1 Section 390.1 Conservation of Power and Water Resources FEDERAL ENERGY REGULATORY COMMISSION, DEPARTMENT OF ENERGY PROCEDURAL RULES ELECTRONIC REGISTRATION § 390.1 Electronic registration. Any person who...

18 CFR 390.1 - Electronic registration.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 18 Conservation of Power and Water Resources 1 2010-04-01 2010-04-01 false Electronic registration. 390.1 Section 390.1 Conservation of Power and Water Resources FEDERAL ENERGY REGULATORY COMMISSION, DEPARTMENT OF ENERGY PROCEDURAL RULES ELECTRONIC REGISTRATION § 390.1 Electronic registration. Any person who...

18 CFR 390.1 - Electronic registration.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 18 Conservation of Power and Water Resources 1 2014-04-01 2014-04-01 false Electronic registration. 390.1 Section 390.1 Conservation of Power and Water Resources FEDERAL ENERGY REGULATORY COMMISSION, DEPARTMENT OF ENERGY PROCEDURAL RULES ELECTRONIC REGISTRATION § 390.1 Electronic registration. Any person who...

18 CFR 390.1 - Electronic registration.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 18 Conservation of Power and Water Resources 1 2012-04-01 2012-04-01 false Electronic registration. 390.1 Section 390.1 Conservation of Power and Water Resources FEDERAL ENERGY REGULATORY COMMISSION, DEPARTMENT OF ENERGY PROCEDURAL RULES ELECTRONIC REGISTRATION § 390.1 Electronic registration. Any person who...

Electronic structure and thermoelectric properties of half-Heusler compounds with eight electron valence count—KScX (X = C and Ge)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ciftci, Yasemin O.; Mahanti, Subhendra D.

Electronic band structure and structural properties of two representative half-Heusler (HH) compounds with 8 electron valence count (VC), KScC and KScGe, have been studied using first principles methods within density functional theory and generalized gradient approximation. These systems differ from the well studied class of HH compounds like ZrNiSn and ZrCoSb which have VC = 18 because of the absence of d electrons of the transition metal atoms Ni and Co. Electronic transport properties such as Seebeck coefficient (S), electrical conductivity (σ), electronic thermal conductivity (κ{sub e}) (the latter two scaled by electronic relaxation time), and the power factor (S{sup 2}σ) havemore » been calculated using semi-classical Boltzmann transport theory within constant relaxation time approximation. Both the compounds are direct band gap semiconductors with band extrema at the X point. Their electronic structures show a mixture of heavy and light bands near the valance band maximum and highly anisotropic conduction and valence bands near the band extrema, desirable features of good thermoelectric. Optimal p- or n-type doping concentrations have been estimated based on thermopower and maximum power factors. The optimum room temperature values of S are ∼1.5 times larger than that of the best room temperature thermoelectric Bi{sub 2}Te{sub 3}. We also discuss the impact of the band structure on deviations from Weidemann-Franz law as one tunes the chemical potential across the band gap.« less

Striped lanthanum cobaltite films: how strain orders oxygen defects

NASA Astrophysics Data System (ADS)

Birenbaum, Axiel Yael; Biegalski, Michael D.; Qiao, Liang; Cooper, Valentino R.; Borisevich, Albina

Oxygen-deficient metal cobalt oxides have been widely studied for solid oxide fuel cell cathode applications. In order to predict atomic-scale transport pathways, a thorough understanding of its defect properties is crucial. Previous studies, including Scanning Transmission Electron Microscopy (STEM), demonstrate lanthanum cobaltite, grown as thin films on [100]pc oriented perovskites, spontaneously order its oxygen vacancies. In this work, we investigate the behavior of LaCoO3 - δ thin films grown on SrTiO3 [111] surface to determine if orientation can be used to shape the anisotropy of oxygen transport. For these films, STEM studies reveal ordered vacancy arrangements. We do so by establishing the structural and electronic properties of LaCoO3 - δ on SrTiO3, using ab initio electronic structure calculations. We then treat how epitaxial strain leads to oxygen vacancies forming these distinctive stripe patterns. The impact of different substrates is addressed. In addition, this leads to an opportunity to discuss the effect of reduced symmetry in oxygen deficient compounds on cobalt oxide behavior compared to the ideal perovskite environment. Research was sponsored by the US DoE, Office of Science, BES, MSED, and used resources at NERSC and OLCF.

Determining the level of awareness of the physicians in using the variety of electronic information resources and the effecting factors.

PubMed

Papi, Ahmad; Ghazavi, Roghayeh; Moradi, Salimeh

2015-01-01

Understanding of the medical society's from the types of information resources for quick and easy access to information is an imperative task in medical researches and management of the treatment. The present study was aimed to determine the level of awareness of the physicians in using various electronic information resources and the factors affecting it. This study was a descriptive survey. The data collection tool was a researcher-made questionnaire. The study population included all the physicians and specialty physicians of the teaching hospitals affiliated to Isfahan University of Medical Sciences and numbered 350. The sample size based on Morgan's formula was set at 180. The content validity of the tool was confirmed by the library and information professionals and the reliability was 95%. Descriptive statistics were used including the SPSS software version 19. On reviewing the need of the physicians to obtain the information on several occasions, the need for information in conducting the researches was reported by the maximum number of physicians (91.9%) and the usage of information resources, especially the electronic resources, formed 65.4% as the highest rate with regard to meeting the information needs of the physicians. Among the electronic information databases, the maximum awareness was related to Medline with 86.5%. Among the various electronic information resources, the highest awareness (43.3%) was related to the E-journals. The highest usage (36%) was also from the same source. The studied physicians considered the most effective deterrent in the use of electronic information resources as being too busy and lack of time. Despite the importance of electronic information resources for the physician's community, there was no comprehensive knowledge of these resources. This can lead to less usage of these resources. Therefore, careful planning is necessary in the hospital libraries in order to introduce the facilities and full capabilities of the mentioned resources and methods of information retrieval.

Spectroscopic Investigations of Catalase Compound II: Characterization of an Iron(IV) Hydroxide Intermediate in a Non-thiolate-Ligated Heme Enzyme

PubMed Central

Yosca, Timothy H.; Langston, Matthew C.; Krest, Courtney M.; Onderko, Elizabeth L.; Grove, Tyler L.; Livada, Jovan; Green, Michael T.

2018-01-01

We report on the protonation state of Helicobacter pylori catalase compound II. UV/visible, Mössbauer, and X-ray absorption spectroscopies have been used to examine the intermediate from pH 5 to 14. We have determined that HPC-II exists in an iron(IV) hydroxide state up to pH 11. Above this pH, the iron(IV) hydroxide complex transitions to a new species (pKa = 13.1) with Mössbauer parameters that are indicative of an iron(IV)-oxo intermediate. Recently, we discussed a role for an elevated compound II pKa in diminishing the compound I reduction potential. This has the effect of shifting the thermodynamic landscape toward the two-electron chemistry that is critical for catalase function. In catalase, a diminished potential would increase the selectivity for peroxide disproportionation over off-pathway one-electron chemistry, reducing the buildup of the inactive compound II state and reducing the need for energetically expensive electron donor molecules. PMID:27960340

BAC-MP4 predictions of thermochemistry for the gas-phase tin compounds in the Sn-H-C-Cl system.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Allendorf, Mark D.; Melius, Carl F.

2004-09-01

In this work, the BAC-MP4 method is extended for the first time to compounds in the fourth row of the periodic table, resulting in a self-consistent set of thermochemical data for 56 tin-containing molecules in the Sn-H-C-Cl system. The BAC-MP4 method combines ab initio electronic structure calculations with empirical corrections to obtain accurate heats of formation. To obtain electronic energies for tin-containing species, the standard 6-31G(d,p) basis set used in BAC-MP4 calculations is augmented with a relativistic effective core potential to describe the electronic structure of the tin atom. Both stable compounds and radical species are included in this study.more » Trends within homologous series and calculated bond dissociation energies are consistent with previous BAC-MP4 predictions for group 14 compounds and the limited data available from the literature, indicating that the method is performing well for these compounds.« less

Anti-methicillin Resistant Staphylococcus aureus Compound Isolation from Halophilic Bacillus amyloliquefaciens MHB1 and Determination of Its Mode of Action Using Electron Microscope and Flow Cytometry Analysis.

PubMed

Jeyanthi, Venkadapathi; Velusamy, Palaniyandi

2016-06-01

The aim of this study was to purify, characterize and evaluate the antibacterial activity of bioactive compound against methicillin-resistant Staphylococcus aureus (MRSA). The anti-MRSA compound was produced by a halophilic bacterial strain designated as MHB1. The MHB1 strain exhibited 99 % similarity to Bacillus amyloliquefaciens based on 16S rRNA gene analysis. The culture conditions of Bacillus amyloliquefaciens MHB1 were optimized using nutritional and environmental parameters for enhanced anti-MRSA compound production. The pure bioactive compound was isolated using silica gel column chromatography and Semi-preparative High-performance liquid chromatography (Semi-preparative HPLC). The Thin layer chromatography, Fourier transform infrared spectroscopy and proton NMR ((1)H NMR) analysis indicated the phenolic nature of the compound. The molecular mass of the purified compound was 507 Da as revealed by Liquid chromatography-mass spectrometry (LC-MS) analysis. The compound inhibited the growth of MRSA with minimum inhibitory concentration (MIC) of 62.5 µg mL(-1). MRSA bacteria exposed to 4× MIC of the compound and the cell viability was determined using flow cytometric analysis. Scanning electron microscope and Transmission electron microscope analysis was used to determine the ultrastructural changes in bacteria. This is the first report on isolation of anti-MRSA compound from halophilic B. amyloliquefaciens MHB1 and could act as a promising biocontrol agent.

The Relevancy of Graduate Curriculum to Human Resource Professionals' Electronic Communication.

ERIC Educational Resources Information Center

Hoell, Robert C.; Henry, Gordon O.

2003-01-01

Electronic communications of human resource professionals and the content of 23 university human resource management courses were categorized using the Human Resource Certification Institute's body of knowledge. Differences between proportion of topics discussed and topics covered in curricula suggest some topics are over- or undertaught.…

Energy gap formation mechanism through the interference phenomena of electrons in face-centered cubic elements and compounds with the emphasis on half-Heusler and Heusler compounds

NASA Astrophysics Data System (ADS)

Mizutani, U.; Sato, H.

2018-05-01

Many face-centred cubic elements and compounds with the number of atoms per unit cell N equal to 8, 12 and 16 are known to be stabilised by forming either a band gap or a pseudogap at the Fermi level. They are conveniently expressed as cF8, cF12 and cF16, respectively, in the Pearson symbol. From the cF8 family, we worked on three tetravalent elements C (diamond), Si and Ge, SZn-type AsGa compound and NaCl-type compounds like BiLu, AsSc, etc. From the cF12 family, more than 80 compounds were selected, with a particular emphasis on ABC- and half-Heusler-type ternary equiatomic compounds. Among cF16 compounds, both the Heusler compounds ABC2 and Zintl compounds were studied. We revealed that, regardless of whether or not the transition metal (TM) and/or rare-earth (RE) elements are involved as constituent elements, the energy gap formation mechanism for cF8, cF12 and cF16 compounds can be universally discussed in terms of interference phenomenon of itinerant electrons with set of reciprocal lattice planes with ? = 8, 11 and 12, where ? refers to square of the critical reciprocal of lattice vector of an fcc lattice. The number of itinerant electrons per unit cell, e/uc, for all these band gap/pseudogap-bearing compounds is found to fall on a universal line called "3/2-power law" when plotted against ? on a logarithmic scale. This proves the validity of the fulfilment of the interference condition ? in conformity with other pseudogap compounds with different crystal symmetries and different sizes of the unit cell reported in literature.

Structural stability and electronic structure of transition metal compound: HfN

NASA Astrophysics Data System (ADS)

Sarwan, Madhu; Shukoor, V. Abdul; Singh, Sadhna

2018-05-01

The structural stability of transition metal nitride (HfN) has been investigated using density functional theory (DFT) with the help of Quantum-espresso codes. Our calculations confirm that the hafnium nitride (HfN) is stable in zinc-blende (B3) and rock-salt (B1) type structure. We have also reported the structural and electronic properties of HfN compound. These structural properties have been compared with experimental and theoretical data available on this compound.

Simultaneous removal of perchlorate and energetic compounds in munitions wastewater by zero-valent iron and perchlorate-respiring bacteria.

PubMed

Ahn, Se Chang; Hubbard, Brian; Cha, Daniel K; Kim, Byung J

2014-01-01

Ammonium perchlorate is one of the main constituents in Army's insensitive melt-pour explosive, PAX-21 in addition to RDX and 2,4-dinitroanisole (DNAN). The objective of this study is to develop an innovative treatment process to remove both perchlorate and energetic compounds simultaneously from PAX-21 production wastewater. It was hypothesized that the pretreatment of PAX-21 wastewater with zero-valent iron (ZVI) would convert energetic compounds to products that are more amenable for biological oxidation and that these products serve as electron donors for perchlorate-reducing bacteria. Results of batch ZVI reduction experiments showed that DNAN was completely reduced to 2,4-diaminoanisole and RDX was completely reduced to formaldehyde. Anaerobic batch biodegradation experiments showed that perchlorate (30 mg L(-1)) in ZVI-treated PAX-21 wastewater was decreased to an undetectable level after 5 days. Batch biodegradation experiments also confirmed that formaldehyde in ZVI-treated wastewater was the primary electron donor for perchlorate-respiring bacteria. The integrated iron-anaerobic bioreactor system was effective in completely removing energetic compounds and perchlorate from the PAX-21 wastewater without adding an exogenous electron donor. This study demonstrated that ZVI pretreatment not only removed energetic compounds, but also transformed energetic compounds to products that can serve as the source of electrons for perchlorate-respiring bacteria.

Availability, Level of Use and Constraints to Use of Electronic Resources by Law Lecturers in Public Universities in Nigeria

ERIC Educational Resources Information Center

Amusa, Oyintola Isiaka; Atinmo, Morayo

2016-01-01

(Purpose) This study surveyed the level of availability, use and constraints to use of electronic resources among law lecturers in Nigeria. (Methodology) Five hundred and fifty-two law lecturers were surveyed and four hundred and forty-two responded. (Results) Data analysis revealed that the level of availability of electronic resources for the…

Effective Knowledge Development in Secondary Schools Educational Level in Contemporary Information Age: Assessment of Availability of Electronic Information Resources in Nigerian School Libraries

ERIC Educational Resources Information Center

Bello, Stephen Adeyemi; Ojo, Funmilayo Roseline; Ocheje, Charles Bala

2015-01-01

Relevant electronic information resources in contemporary information age are necessity to buttress teaching and learning for effective knowledge development in educational institutions. The purpose of the study is to know the state of availability of electronic information resources in government owned secondary school libraries in Ijumu Local…

Electronic, thermoelectric and transport properties of cesium cadmium trifluoride: A DFT study

NASA Astrophysics Data System (ADS)

Abraham, Jisha Annie; Pagare, G.; Sanyal, Sankar P.

2018-04-01

The full potential linearized augmented plane wave method based on density functional theory is employed to investigate the electronic structure of CsCdF3. The electronic properties of this compound have been studied from the band structure plot and density of states. The presence of indirect energy gap reveals its insulating nature. Using constant relaxation time, the electrical conductivity, electronic thermal conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory. We have also studied the temperature dependence of thermoelectric properties of this compound.

To survive or to slay

PubMed Central

2009-01-01

The ecological relevance of allelopathy is highly debated due to the lack of phytotoxic concentrations of allelochemical in natural field conditions. Most of the putative allelochemicals are exuded at low concentrations, and subsequently undergo rapid chemical and biological degradation in soil matrices. At sub-toxic concentrations, due to hormesis effect, these compounds could possibly have a stimulatory effect on plant growth. Many of the suggested allelopathic compounds are chelants and can complex-with and mobilize metal ions in soil. These complexation reactions will detoxify the compound, but will increase the chemical-nutrient-foraging ability of the donor plant. The concentration in which these compounds are exuded matches with other similar secondary metabolites facilitating plant nutrient acquisition. Irrespective of whether the implicated PSMs facilitate donor plant in chemical nutrient-foraging or in poisoning the neighbors, the conferred advantage translates in terms of resource availability—in first case the donor enjoys uncontested nutrient uptake efficiency, where as in the latter the donor gain an uncontested access to resources. This further reaffirms the notion that resource competition and allelopathy are inextricable. Since most of the secondary metabolites could mobilize nutrients from soil, along with its phytotoxic effect, complementary self-facilitation roles of these compounds should be investigated. PMID:19820349

Total-scattering pair-distribution function of organic material from powder electron diffraction data.

PubMed

Gorelik, Tatiana E; Schmidt, Martin U; Kolb, Ute; Billinge, Simon J L

2015-04-01

This paper shows that pair-distribution function (PDF) analyses can be carried out on organic and organometallic compounds from powder electron diffraction data. Different experimental setups are demonstrated, including selected area electron diffraction and nanodiffraction in transmission electron microscopy or nanodiffraction in scanning transmission electron microscopy modes. The methods were demonstrated on organometallic complexes (chlorinated and unchlorinated copper phthalocyanine) and on purely organic compounds (quinacridone). The PDF curves from powder electron diffraction data, called ePDF, are in good agreement with PDF curves determined from X-ray powder data demonstrating that the problems of obtaining kinematical scattering data and avoiding beam damage of the sample are possible to resolve.

Antiferromagnetic d-Electron Exchange via a Spin-Singlet π-Electron Ground State in an Organic Conductor

NASA Astrophysics Data System (ADS)

Tokumoto, T.; Brooks, J. S.; Oshima, Y.; Choi, E. S.; Brunel, L. C.; Akutsu, H.; Kaihatsu, T.; Yamada, J.; van Tol, J.

2008-04-01

Electron spin resonance reveals the spin behavior of conduction (π) and localized (d) electrons in β-(BDA-TTP)2MCl4 (M=Fe, Ga). Both the Ga3+(S=0) and Fe3+(S=5/2) compounds exhibit a metal-insulator transition at 113 K with the simultaneous formation of a spin-singlet ground state in the π electron system of the donor molecules. The behavior is consistent with charge ordering in β-(BDA-TTP)2MCl4 at the metal-insulator transition. At 5 K, the Fe3+ compound orders antiferromagnetically, even though the π electrons, which normally would facilitate magnetic exchange, are localized nonmagnetic singlets.

Use of traditional versus electronic medical-information resources by residents and interns.

PubMed

Phua, Jason; Lim, T K

2007-05-01

Little is known about the information-seeking behaviour of junior doctors, with regard to their use of traditional versus electronic sources of information. To evaluate the amount of time junior doctors spent using various medical-information resources and how useful they perceived these resources to be. A questionnaire study of all residents and interns in a tertiary teaching hospital in July and August 2004. In total, 134 doctors returned the completed questionnaires (response rate 79.8%). They spent the most time using traditional resources like teaching sessions and print textbooks, rating them as most useful. However, electronic resources like MEDLINE, UpToDate, and online review articles also ranked highly. Original research articles were less popular. Residents and interns prefer traditional sources of medical information. Meanwhile, though some electronic resources are rated highly, more work is required to remove the barriers to evidence-based medicine.

Exploring the potential of boron-doped nanographene as efficient charge transport and nonlinear optical material: A first-principles study.

PubMed

Irfan, Ahmad; Chaudhry, Aijaz Rasool; Muhammad, Shabbir; Al-Sehemi, Abdullah G

2017-08-01

Owing to their excellent electrochemical properties, graphenes found applications in several fields ranging from semiconductors, solar cells, field effect transistors, and nanoscale electronic devices as well as in nonlinear optical (NLO) applications. The structural features, electro-optical, charge transport and nonlinear optical properties of the boron-doped graphene (BG) compound 1 were studied using density functional theory methods The BG compound comprises a central electron deficient site of boron atoms, which can serve as electron acceptor while terminal alkoxy groups as donors leading to powerful donor-π-acceptor (D-π-A) configuration. The experimental crystal structure was successfully reproduced by optimized ground state geometry at PBE0/6-311G* level of theory for isolated molecule. The experimental lattice parameters, geometries, crystal presentation and alignment of molecules in the unit cells as well as their packing orientation of BG compound 1 was also efficiently reproduced by applying periodic boundary conditions (PBC) at PBE level. The comprehensive intramolecular charge transfer (CT) was realized from terminal rings of the HOMO to the electron deficient sites of boron atoms of the LUMO. The nature of BG compound 1 might be more towards hole transport even though its hole reorganization energy is twice than that of the electron one due to the significant higher hole transfer integral values. The superior hole transfer integrals and intrinsic mobility values of the BG compound 1 might lead remarkable hole transport contender as compared to many other organic materials. The narrow band gap, density of states profile, dielectric function, uniform conductivity functions and noteworthy electronic as well as CT properties revealed that the BG compound 1 might be proficient optoelectronic contestant having intermolecular CT as well as intramolecular CT with optimal stability. A comparison of static third-order polarizability <γ> of BG compound 1, as calculated in present investigation, was also performed with some standard NLO molecules as well as graphene nanoflakes. Moreover, longitudinal component γ zzzz of parent compound has been found 12 and 4 times larger than those of previously reported open-shell poly aromatic hydrocarbons (PAH). Interestingly, by increasing the donor ability, i.e., introduction of C 2 H 2 PhNH 2 groups in place of OC 4 H 9 groups (BG compound 3) at terminal positions boosts the <γ> amplitude∼8 times than that of its parent BG compound 1. Copyright © 2017 Elsevier Inc. All rights reserved.

One-dimensional mercury(II) halide coordination polymers of 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine ligand: Synthesis, crystal structure, spectroscopic and DFT studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saghatforoush, Lotfali, E-mail: saghatforoush@gmail.com; Khoshtarkib, Zeinab; Amani, Vahid

2016-01-15

Three new coordination polymers, [Hg(μ-bptz)X{sub 2}]{sub n} (X=Cl (1), Br (2)) and [Hg{sub 2}(μ-bptz)(μ-I){sub 2}I{sub 2}]{sub n} (3) (bptz=3,6-bis(2-pyridyl)-1,2,4,5-tetrazine) were synthesized. X-ray structural analysis indicated that compounds 1 and 2 are composed of one-dimensional (1D) linear chains while the compound 3 has 1D stair-stepped structure. The electronic band structure along with density of states (DOS) calculated by the DFT method indicates that compound 1 and 2 are direct band gap semiconductors; however, compound 3 is an indirect semiconductor. The linear optical properties of the compounds are also calculated by DFT method. According to the DFT calculations, the observed emission bandmore » of the compounds in solid state is due to electron transfer from an excited bptz-π* state (CBs) to the top of VBs. {sup 1}H NMR spectra of the compounds indicate that, in solution phase, the compounds don’t decompose completely. Thermal stability of the compounds is studied using TG, DTA methods. - Graphical abstract: Synthesis, crystal structure and emission spectra of [Hg(μ-bptz)X{sub 2}]{sub n} (X=Cl and Br) and [Hg{sub 2}(μ-bptz)(μ-I){sub 2}I{sub 2}]{sub n} are presented. The electronic band structure and linear optical properties of the compounds are calculated by the DFT method. - Highlights: • Three 1D Hg(II) halide coordination polymers with bptz ligand have been prepared. • The structures of the compounds are determined by single crystal XRD. • DFT calculations show that [Hg(μ-bptz)X{sub 2}]{sub n} (X=Cl and Br) have a direct band gap. • DFT calculations show that [Hg{sub 2}(μ-bptz)(μ-I){sub 2}I{sub 2}]{sub n} has an indirect band gap. • The compounds show an intraligand electron transfer emission band in solid state.« less

Sesquiterpenes with TRAIL-resistance overcoming activity from Xanthium strumarium.

PubMed

Karmakar, Utpal K; Ishikawa, Naoki; Toume, Kazufumi; Arai, Midori A; Sadhu, Samir K; Ahmed, Firoj; Ishibashi, Masami

2015-08-01

The ability of TRAIL to selectively induce apoptosis in cancer cells while sparing normal cells makes it an attractive target for the development of new cancer therapy. In search of bioactive natural products for overcoming TRAIL-resistance from natural resources, we previously reported a number of active compounds. In our screening program on natural resources targeting overcoming TRAIL-resistance, activity-guided fractionations of the extract of Xanthium strumarium led to the isolation of five sesquiterpene compounds (1-5). 11α,13-dihydroxanthinin (2) and 11α,13-dihydroxanthuminol (3) were first isolated from natural resources and xanthinosin (1), desacetylxanthanol (4), and lasidiol p-methoxybenzoate (5) were known compounds. All compounds (1-5) showed potent TRAIL-resistance overcoming activity at 8, 20, 20, 16, and 16 μM, respectively, in TRAIL-resistant AGS cells. Compounds 1 and 5 enhanced the levels of apoptosis inducing proteins DR4, DR5, p53, CHOP, Bax, cleaved caspase-3, cleaved caspase-8, and cleaved caspase-9 and also decreased the levels of cell survival protein Bcl-2 in TRAIL-resistant AGS cells in a dose-dependent manner. Compound 1 also enhanced the levels of DR4 and DR5 proteins in a time-dependent manner. Thus, compounds 1 and 5 were found to induce both extrinsic and intrinsic apoptotic cell death. Compound 1 also exhibit TRAIL-resistance overcoming activity in DLD1, DU145, HeLa, and MCF7 cells but did not decrease viability in non-cancer HEK293 cells up to 8 μM. Copyright © 2015 Elsevier Ltd. All rights reserved.

hERGCentral: a large database to store, retrieve, and analyze compound-human Ether-à-go-go related gene channel interactions to facilitate cardiotoxicity assessment in drug development.

PubMed

Du, Fang; Yu, Haibo; Zou, Beiyan; Babcock, Joseph; Long, Shunyou; Li, Min

2011-12-01

The unintended and often promiscous inhibition of the cardiac human Ether-à-go-go related gene (hERG) potassium channel is a common cause for either delay or removal of therapeutic compounds from development and withdrawal of marketed drugs. The clinical manifestion is prolongation of the duration between QRS complex and T-wave measured by surface electrocardiogram (ECG)-hence Long QT Syndrome. There are several useful online resources documenting hERG inhibition by known drugs and bioactives. However, their utilities remain somewhat limited because they are biased toward well-studied compounds and their number of data points tends to be much smaller than many commercial compound libraries. The hERGCentral ( www.hergcentral.org ) is mainly based on experimental data obtained from a primary screen by electrophysiology against more than 300,000 structurally diverse compounds. The system is aimed to display and combine three resources: primary electrophysiological data, literature, as well as online reports and chemical library collections. Currently, hERGCentral has annotated datasets of more than 300,000 compounds including structures and chemophysiological properties of compounds, raw traces, and biophysical properties. The system enables a variety of query formats, including searches for hERG effects according to either chemical structure or properties, and alternatively according to the specific biophysical properties of current changes caused by a compound. Therefore, the hERGCentral, as a unique and evolving resource, will facilitate investigation of chemically induced hERG inhibition and therefore drug development. © MARY ANN LIEBERT, INC.

hERGCentral: A Large Database to Store, Retrieve, and Analyze Compound-Human Ether-à-go-go Related Gene Channel Interactions to Facilitate Cardiotoxicity Assessment in Drug Development

PubMed Central

Du, Fang; Yu, Haibo; Zou, Beiyan; Babcock, Joseph; Long, Shunyou

2011-01-01

Abstract The unintended and often promiscous inhibition of the cardiac human Ether-à-go-go related gene (hERG) potassium channel is a common cause for either delay or removal of therapeutic compounds from development and withdrawal of marketed drugs. The clinical manifestion is prolongation of the duration between QRS complex and T-wave measured by surface electrocardiogram (ECG)—hence Long QT Syndrome. There are several useful online resources documenting hERG inhibition by known drugs and bioactives. However, their utilities remain somewhat limited because they are biased toward well-studied compounds and their number of data points tends to be much smaller than many commercial compound libraries. The hERGCentral (www.hergcentral.org) is mainly based on experimental data obtained from a primary screen by electrophysiology against more than 300,000 structurally diverse compounds. The system is aimed to display and combine three resources: primary electrophysiological data, literature, as well as online reports and chemical library collections. Currently, hERGCentral has annotated datasets of more than 300,000 compounds including structures and chemophysiological properties of compounds, raw traces, and biophysical properties. The system enables a variety of query formats, including searches for hERG effects according to either chemical structure or properties, and alternatively according to the specific biophysical properties of current changes caused by a compound. Therefore, the hERGCentral, as a unique and evolving resource, will facilitate investigation of chemically induced hERG inhibition and therefore drug development. PMID:22149888

Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

NASA Astrophysics Data System (ADS)

Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.

2018-02-01

The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.

You Have "How Many" Spreadsheets? Rethinking Electronic Resource Management

ERIC Educational Resources Information Center

Rux, Erika; Borchert, Theresa

2010-01-01

As libraries face a veritable explosion of electronic resources and as the interconnectedness of print and online resources becomes increasingly complicated, many librarians are challenged to find efficient and cost-friendly ways to manage these resources. In this article, the authors describe how a team of people from various library departments…

Powering microbes with electricity: direct electron transfer from electrodes to microbes.

PubMed

Lovley, Derek R

2011-02-01

The discovery of electrotrophs, microorganisms that can directly accept electrons from electrodes for the reduction of terminal electron acceptors, has spurred the investigation of a wide range of potential applications. To date, only a handful of pure cultures have been shown to be capable of electrotrophy, but this process has also been inferred in many studies with undefined consortia. Potential electron acceptors include: carbon dioxide, nitrate, metals, chlorinated compounds, organic acids, protons and oxygen. Direct electron transfer from electrodes to cells has many advantages over indirect electrical stimulation of microbial metabolism via electron shuttles or hydrogen production. Supplying electrons with electrodes for the bioremediation of chlorinated compounds, nitrate or toxic metals may be preferable to adding organic electron donors or hydrogen to the subsurface or bioreactors. The most transformative application of electrotrophy may be microbial electrosynthesis in which carbon dioxide and water are converted to multi-carbon organic compounds that are released extracellularly. Coupling photovoltaic technology with microbial electrosynthesis represents a novel photosynthesis strategy that avoids many of the drawbacks of biomass-based strategies for the production of transportation fuels and other organic chemicals. The mechanisms for direct electron transfer from electrodes to microorganisms warrant further investigation in order to optimize envisioned applications. © 2010 Society for Applied Microbiology and Blackwell Publishing Ltd.

Website creation and resource management: developing collaborative strategies for asynchronous interaction with library users.

PubMed

Hopkins, Mark E; Summers-Ables, Joy E; Clifton, Shari C; Coffman, Michael A

2011-06-01

To make electronic resources available to library users while effectively harnessing intellectual capital within the library, ultimately fostering the library's use of technology to interact asynchronously with its patrons (users). The methods used in the project included: (1) developing a new library website to facilitate the creation, management, accessibility, maintenance and dissemination of library resources; and (2) establishing ownership by those who participated in the project, while creating effective work allocation strategies through the implementation of a content management system that allowed the library to manage cost, complexity and interoperability. Preliminary results indicate that contributors to the system benefit from an increased understanding of the library's resources and add content valuable to library patrons. These strategies have helped promote the manageable creation and maintenance of electronic content in accomplishing the library's goal of interacting with its patrons. Establishment of a contributive system for adding to the library's electronic resources and electronic content has been successful. Further work will look at improving asynchronous interaction, particularly highlighting accessibility of electronic content and resources. © 2010 The authors. Health Information and Libraries Journal © 2010 Health Libraries Group.

Magnetic susceptibilities of actinide 3d-metal intermetallic compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Muniz, R.B.; d'Albuquerque e Castro, J.; Troper, A.

1988-04-15

We have numerically calculated the magnetic susceptibilities which appear in the Hartree--Fock instability criterion for actinide 3d transition-metal intermetallic compounds. This calculation is based on a previous tight-binding description of these actinide-based compounds (A. Troper and A. A. Gomes, Phys. Rev. B 34, 6487 (1986)). The parameters of the calculation, which starts from simple tight-binding d and f bands are (i) occupation numbers, (ii) ratio of d-f hybridization to d bandwidth, and (iii) electron-electron Coulomb-type interactions.

Geothrix fermentans Secretes Two Different Redox-Active Compounds To Utilize Electron Acceptors across a Wide Range of Redox Potentials

PubMed Central

Mehta-Kolte, Misha G.

2012-01-01

The current understanding of dissimilatory metal reduction is based primarily on isolates from the proteobacterial genera Geobacter and Shewanella. However, environments undergoing active Fe(III) reduction often harbor less-well-studied phyla that are equally abundant. In this work, electrochemical techniques were used to analyze respiratory electron transfer by the only known Fe(III)-reducing representative of the Acidobacteria, Geothrix fermentans. In contrast to previously characterized metal-reducing bacteria, which typically reach maximal rates of respiration at electron acceptor potentials of 0 V versus standard hydrogen electrode (SHE), G. fermentans required potentials as high as 0.55 V to respire at its maximum rate. In addition, G. fermentans secreted two different soluble redox-active electron shuttles with separate redox potentials (−0.2 V and 0.3 V). The compound with the lower midpoint potential, responsible for 20 to 30% of electron transfer activity, was riboflavin. The behavior of the higher-potential compound was consistent with hydrophilic UV-fluorescent molecules previously found in G. fermentans supernatants. Both electron shuttles were also produced when cultures were grown with Fe(III), but not when fumarate was the electron acceptor. This study reveals that Geothrix is able to take advantage of higher-redox-potential environments, demonstrates that secretion of flavin-based shuttles is not confined to Shewanella, and points to the existence of high-potential-redox-active compounds involved in extracellular electron transfer. Based on differences between the respiratory strategies of Geothrix and Geobacter, these two groups of bacteria could exist in distinctive environmental niches defined by redox potential. PMID:22843516

Theory versus experiment for a family of single-layer compounds with a similar atomic arrangement: (Tl,X )/Si(111 )√{3 }×√{3 }(X =Pb,Sn,Bi,Sb,Te,Se)

NASA Astrophysics Data System (ADS)

Matetskiy, A. V.; Kibirev, I. A.; Mihalyuk, A. N.; Eremeev, S. V.; Gruznev, D. V.; Bondarenko, L. V.; Tupchaya, A. Y.; Zotov, A. V.; Saranin, A. A.

2017-08-01

Two-dimensional compounds made of one monolayer of Tl and one-third monolayer of Pb, Bi, Te, or Se (but not of Sn or Sb) on Si(111) have been found to have a similar atomic arrangement which can be visualized as a √{3 }×√{3 } -periodic honeycomb network of chained Tl trimers with atoms of the second adsorbate occupying the centers of the honeycomb units. Structural and electronic properties of the compounds have been examined in detail theoretically using density functional theory (DFT) calculations and experimentally using low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and angle-resolved photoelectron spectroscopy (ARPES) observations. It has been found that though structural parameters of the compounds are very similar for all species, the only common feature of their band structure is a considerable spin-splitting of the surface-state bands, while other basic electronic properties vary greatly with a change of species. The Tl-Pb compound is strongly metallic with two metallic surface-state bands; the Tl-Bi compound is also metallic but with a single metallic band; the Tl-Te and Tl-Se compounds appear to be insulators.

Electronic band structure of LaCoO3/Y/Mn compounds

NASA Astrophysics Data System (ADS)

Rahnamaye Aliabad, H. A.; Hesam, V.; Ahmad, Iftikhar; Khan, Imad

2013-02-01

Spin polarization effects on electronic properties of pure LaCoO3 and doped compounds (La0.5Y0.5CoO3, LaCo0.5Mn0.5O3) in the rhombohedral phase have been studied. We have employed the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA+U) under density functional theory (DFT). The calculated band structures along with total as well as partial densities of states reveal that Y and Mn impurities have a significant effect on the structural and electronic properties of LaCoO3. It is found that Mn alters insulating behavior of this compound to the half metallic for spin up state. Obtained results show that the magnetic moment for the Co-3d state is near 3.12μB in LaCoO3 compound which increases and decreases with addition of Y and Mn dopants respectively.

Structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds

NASA Astrophysics Data System (ADS)

Liu, Yangzhen; Xing, Jiandong; Fu, Hanguang; Li, Yefei; Sun, Liang; Lv, Zheng

2017-08-01

The properties of sulfides are important in the design of new iron-steel materials. In this study, first-principles calculations were used to estimate the structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds. The results reveal that these XS binary compounds are thermodynamically stable, because their formation enthalpy is negative. The elastic constants, Cij, and moduli (B, G, E) were investigated using stress-strain and Voigt-Reuss-Hill approximation, respectively. The sulfide anisotropy was discussed from an anisotropic index and three-dimensional surface contours. The electronic structures reveal that the bonding characteristics of the XS compounds are a mixture of metallic and covalent bonds. Using a quasi-harmonic Debye approximation, the heat capacity at constant pressure and constant volume was estimated. NiS possesses the largest CP and CV of the sulfides.

Conduction mechanism of nitronyl-nitroxide molecular magnetic compounds

NASA Astrophysics Data System (ADS)

Dotti, N.; Heintze, E.; Slota, M.; Hübner, R.; Wang, F.; Nuss, J.; Dressel, M.; Bogani, L.

2016-04-01

We investigate the conduction mechanisms of nitronyl-nitroxide (NIT) molecular radicals, as useful for the creation of nanoscopic molecular spintronic devices, finding that it does not correspond to standard Mott behavior, as previously postulated. We provide a complete investigation using transport measurements, low-energy, sub-THz spectroscopy and introducing differently substituted phenyl appendages. We show that a nontrivial surface-charge-limited regime is present in addition to the standard low-voltage Ohmic conductance. Scaling analysis allows one to determine all the main transport parameters for the compounds and highlights the presence of charge-trapping effects. Comparison among the different compounds shows the relevance of intermolecular stacking between the aromatic ring of the phenyl appendix and the NIT motif in the creation of useful electron transport channels. The importance of intermolecular pathways is further highlighted by electronic structure calculations, which clarify the nature of the electronic channels and their effect on the Mott character of the compounds.

Use of electronic nose technology to identify cattle experimentally infected with Mycobacterium bovis: A pilot study

USDA-ARS?s Scientific Manuscript database

Electronic nose technology has historically been utilized for the detection of volatile organic compounds (VOCs) and semi-volatile compounds in air, soil, water, and for quality control in food, beverage and cosmetic industries. Breath analysis has been used experimentally in humans and animals to ...

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

Evolution of Taste Compounds of Dezhou-Braised Chicken During Cooking Evaluated by Chemical Analysis and an Electronic Tongue System.

PubMed

Liu, Dengyong; Li, Shengjie; Wang, Nan; Deng, Yajun; Sha, Lei; Gai, Shengmei; Liu, Huan; Xu, Xinglian

2017-05-01

This paper aimed to study the time course changes in taste compounds of Dezhou-braised chicken during the entire cooking process mainly consisting of deep-frying, high-temperature boiling, and low-temperature braising steps. For this purpose, meat samples at different processing stages were analyzed for 5'-nucleotides and free amino acids, and were also subjected to electronic tongue measurements. Results showed that IMP, Glu, Lys, and sodium chloride were the main compounds contributing to the taste attributes of the final product. IMP and Glu increased in the boiling step and remained unchanged in the following braising steps. Meanwhile, decrease in Lys content and increase in sodium chloride content were observed over time in both boiling and braising steps. Intensities for bitterness, saltiness, and Aftertaste-B obtained from the electronic tongue analysis were correlated with the concentrations of these above chemical compounds. Therefore, the electronic tongue system could be applied to evaluate the taste development of Dezhou-braised chicken during processing. © 2017 Institute of Food Technologists®.

Semiconducting compounds and devices incorporating same

DOEpatents

Marks, Tobin J; Facchetti, Antonio; Boudreault, Pierre-Luc; Miyauchi, Hiroyuki

2014-06-17

Disclosed are molecular and polymeric compounds having desirable properties as semiconducting materials. Such compounds can exhibit desirable electronic properties and possess processing advantages including solution-processability and/or good stability. Organic transistor and photovoltaic devices incorporating the present compounds as the active layer exhibit good device performance.

Semiconducting compounds and devices incorporating same

DOEpatents

Marks, Tobin J.; Facchetti, Antonio; Boudreault, Pierre-Luc; Miyauchi, Hiroyuki

2016-01-19

Disclosed are molecular and polymeric compounds having desirable properties as semiconducting materials. Such compounds can exhibit desirable electronic properties and possess processing advantages including solution-processability and/or good stability. Organic transistor and photovoltaic devices incorporating the present compounds as the active layer exhibit good device performance.

The adsorption properties of titanium dioxide

NASA Astrophysics Data System (ADS)

Lanin, S. N.; Vlasenko, E. V.; Kovaleva, N. V.; Zung, Fam Tien

2008-12-01

The adsorption properties of titanium dioxide were studied by gas chromatography. We used organic compounds from different classes, namely, n-alkanes, n-alkenes (C6-C8), and polar compounds (electron donors and acceptors) as test adsorbates. The differential heats of adsorption and the contributions of dispersion and specific intermolecular interaction energies were determined for the systems from the experimental retention data. The electron-donor and electron-acceptor characteristics of the ultimately hydroxylated surface of TiO2 were evaluated.

Electron beam induced deposition of silacyclohexane and dichlorosilacyclohexane: the role of dissociative ionization and dissociative electron attachment in the deposition process.

PubMed

P, Ragesh Kumar T; Hari, Sangeetha; Damodaran, Krishna K; Ingólfsson, Oddur; Hagen, Cornelis W

2017-01-01

We present first experiments on electron beam induced deposition of silacyclohexane (SCH) and dichlorosilacyclohexane (DCSCH) under a focused high-energy electron beam (FEBID). We compare the deposition dynamics observed when growing pillars of high aspect ratio from these compounds and we compare the proximity effect observed for these compounds. The two precursors show similar behaviour with regards to fragmentation through dissociative ionization in the gas phase under single-collision conditions. However, while DCSCH shows appreciable cross sections with regards to dissociative electron attachment, SCH is inert with respect to this process. We discuss our deposition experiments in context of the efficiency of these different electron-induced fragmentation processes. With regards to the deposition dynamics, we observe a substantially faster growth from DCSCH and a higher saturation diameter when growing pillars with high aspect ratio. However, both compounds show similar behaviour with regards to the proximity effect. With regards to the composition of the deposits, we observe that the C/Si ratio is similar for both compounds and in both cases close to the initial molecular stoichiometry. The oxygen content in the DCSCH deposits is about double that of the SCH deposits. Only marginal chlorine is observed in the deposits of from DCSCH. We discuss these observations in context of potential approaches for Si deposition.

Endohedral gallide cluster superconductors and superconductivity in ReGa5

PubMed Central

Xie, Weiwei; Luo, Huixia; Phelan, Brendan F.; Klimczuk, Tomasz; Cevallos, Francois Alexandre; Cava, Robert Joseph

2015-01-01

We present transition metal-embedded (T@Gan) endohedral Ga-clusters as a favorable structural motif for superconductivity and develop empirical, molecule-based, electron counting rules that govern the hierarchical architectures that the clusters assume in binary phases. Among the binary T@Gan endohedral cluster systems, Mo8Ga41, Mo6Ga31, Rh2Ga9, and Ir2Ga9 are all previously known superconductors. The well-known exotic superconductor PuCoGa5 and related phases are also members of this endohedral gallide cluster family. We show that electron-deficient compounds like Mo8Ga41 prefer architectures with vertex-sharing gallium clusters, whereas electron-rich compounds, like PdGa5, prefer edge-sharing cluster architectures. The superconducting transition temperatures are highest for the electron-poor, corner-sharing architectures. Based on this analysis, the previously unknown endohedral cluster compound ReGa5 is postulated to exist at an intermediate electron count and a mix of corner sharing and edge sharing cluster architectures. The empirical prediction is shown to be correct and leads to the discovery of superconductivity in ReGa5. The Fermi levels for endohedral gallide cluster compounds are located in deep pseudogaps in the electronic densities of states, an important factor in determining their chemical stability, while at the same time limiting their superconducting transition temperatures. PMID:26644566

Ab initio study on half-metallic, electronic and thermodynamic attributes of LaFeO3

NASA Astrophysics Data System (ADS)

Tariq, Saad; Saad, Saher; Jamil, M. Imran; Sohail Gilani, S. M.; Mahmood Ramay, Shahid; Mahmood, Asif

2018-03-01

By using the density functional theory (DFT) the systematic study of the structural, electronic and thermodynamic properties of lanthanum ferrite (LaFeO3) has been conducted. The elastic stability criterion and structural tolerance factor reveal that LaFeO3 exists in the cubic phase and is found to be stable under the ambient conditions. In electronic properties, the optical spectrum of the compound has been found to fall in the range of 488 to 688nm which has been calculated from the electronic band gap values by using the PBE-GGA and mBJ-GGA techniques. The light between 488 to 688nm would cause the valence electrons to jump in the conduction band showing the photoconductivity. The pronounced half-metallic character has been discussed by using the projected electronic density of states. The ferromagnetic response has been observed which may be attributed to the Fe-O bonding situation. The compound exhibits ductile, indirect band gap and half-metallic traits in the bulk phase. We expect the compound to be felicitous for the novel spintronic applications.

Impact of anion replacement on the optoelectronic and thermoelectric properties of CaMg2X2, X= (N, P, As, Sb, Bi) compounds

NASA Astrophysics Data System (ADS)

Khan, Abdul Ahad; Yaseen, M.; Laref, A.; Murtaza, G.

2018-07-01

The structural, electronic, optical and thermoelectric properties of ternary CaMg2X2 (X = N, P, As, Sb and Bi) compounds are investigated using all electrons full potential linearized augment plane wave method. By using generalized gradient approximation (GGA), unit cell volumes of the compounds are optimized. For calculations of optical and electronic properties the modified Becke Johnson exchange potential is used along with the GGA. The direct energy band gap decreases by replacing the pnictogen elements, while indirect bandgap also decreases except for CaMg2As2. The optical properties show a prominent variation over the change of anion from N to Bi. There is inverse variation between refractive index and the band gap. The refractive indices of these compounds are high in the visible region and sharply decreased in the ultraviolet region. The thermoelectric properties are also studied using Boltzmann statistics through BoltzTrap code. A positive non-zero value of Seebeck coefficient shows a P-type semiconducting behavior of these compounds. High figure of merits (ZT) and optical conductivity peaks for all compounds reveal that they are good candidates for the thermo-electric and optoelectronics devices.

Strongly-correlated crystal-field approach to heavy-fermion compounds and to 3d oxides

NASA Astrophysics Data System (ADS)

Radwanski, Ryszard; Ropka, Zofia

2005-03-01

The description of electronic and magnetic properties of real compounds like LaMnO3, LaCoO3, Na2V3O7, FeO, NdAl2 and ErNi5 as well as heavy-fermion superconductor UPd2Al3 and heavy-fermion metal YbRh2Si2, both zero-temperature ground state properties and thermodynamics, will be presented pointing out the existence of a discrete atomic-like low-energy, in the meV scale, electronic structure. This low-energy many-electron discrete atomic-like electronic structure is governed by very strong electron correlations, predominantly on-site, by the intra-atomic spin-orbit coupling and by details of the local surrounding (crystal-field interactions), but later is modified by inter-site interactions. Our studies indicate that there is the highest time to ``unquench'' the orbital moment in solid state physics in description of 3d-/4f-/5f-atom containing compounds and that heavy-fermion phenomena are of the relativistic origin.

Electron affinities and ionization energies of Cu and Ag delafossite compounds: A hybrid functional study

NASA Astrophysics Data System (ADS)

Miao, Mao-Sheng; Yarbro, Sam; Barton, Phillip T.; Seshadri, Ram

2014-01-01

Using density functional theory with a hybrid functional, we calculate the ionization energies and electron affinities of a series of delafossite compounds (AMO2: A =Cu, Ag; M =B, Al, Ga, In, Sc). The alignments of the valence band maximum and the conduction band minimum, which directly relate to the ionization energies and electron affinities, were obtained by calculations of supercell slab models constructed in a nonpolar orientation. Our calculations reveal that the ionization energy decreases with an increasing atomic number of group-III elements, and thus suggest an improved p-type doping propensity for heavier compounds. For keeping both a low ionization energy and a band gap of sufficient size, CuScO2 is superior to the Cu-based group-III delafossites. By analyzing the electronic structures, we demonstrate that the compositional trend of the ionization energies and electron affinities is the result of a combined effect of d-band broadening due to Cu(Ag)-Cu(Ag) coupling and a repositioning of the d-band center.

Analysis of the structural, electronic and optic properties of Ni doped MgSiP{sub 2} semiconductor chalcopyrite compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kocak, Belgin, E-mail: koakbelgin@gmail.com; Ciftci, Yasemin Oztekin, E-mail: yasemin@gazi.edu.tr

2016-03-25

The structural, electronic band structure and optic properties of the Ni doped MgSiP{sub 2} chalcopyrite compound have been performed by using first-principles method in the density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) is used for the exchange and correlation functional. The present lattice constant (a) follows generally the Vegard’s law. The electronic band structure, total and partial density of states (DOS and PDOS) are calculated. We present data for the frequency dependence of imaginary and real parts of dielectric functions ofmore » Ni doped MgSiP{sub 2}. For further investigation of the optical properties the reflectivity, refractive index, extinction coefficient and electron energy loss function are also predicted. Our obtained results indicate that the lattice constants, electronic band structure and optical properties of this compound are dependent on the substitution concentration of Ni.« less

Autophagic compound database: A resource connecting autophagy-modulating compounds, their potential targets and relevant diseases.

PubMed

Deng, Yiqi; Zhu, Lingjuan; Cai, Haoyang; Wang, Guan; Liu, Bo

2018-06-01

Autophagy, a highly conserved lysosomal degradation process in eukaryotic cells, can digest long-lived proteins and damaged organelles through vesicular trafficking pathways. Nowadays, mechanisms of autophagy have been gradually elucidated and thus the discovery of small-molecule drugs targeting autophagy has always been drawing much attention. So far, some autophagy-related web servers have been available online to facilitate scientists to obtain the information relevant to autophagy conveniently, such as HADb, CTLPScanner, iLIR server and ncRDeathDB. However, to the best of our knowledge, there is not any web server available about the autophagy-modulating compounds. According to published articles, all the compounds and their relations with autophagy were anatomized. Subsequently, an online Autophagic Compound Database (ACDB) (http://www.acdbliulab.com/) was constructed, which contained information of 357 compounds with 164 corresponding signalling pathways and potential targets in different diseases. We achieved a great deal of information of autophagy-modulating compounds, including compounds, targets/pathways and diseases. ACDB is a valuable resource for users to access to more than 300 curated small-molecule compounds correlated with autophagy. Autophagic compound database will facilitate to the discovery of more novel therapeutic drugs in the near future. © 2017 John Wiley & Sons Ltd.

The Michigan Electronic Library.

ERIC Educational Resources Information Center

Davidsen, Susanna L.

1997-01-01

Describes the Michigan Electronic Library (MEL), the largest evaluated and organized Web-based library of Internet resources, that was designed to provide a library of electronic information resources selected by librarians. MEL's partnership is explained, the collection is described, and future developments are considered. (LRW)

Total-scattering pair-distribution function of organic material from powder electron diffraction data

DOE PAGES

Gorelik, Tatiana E.; Billinge, Simon J. L.; Schmidt, Martin U.; ...

2015-04-01

This paper shows for the first time that pair-distribution function analyses can be carried out on organic and organo-metallic compounds from powder electron diffraction data. Different experimental setups are demonstrated, including selected area electron diffraction (SAED) and nanodiffraction in transmission electron microscopy (TEM) or nanodiffraction in scanning transmission electron microscopy (STEM) modes. The methods were demonstrated on organo-metallic complexes (chlorinated and unchlorinated copper-phthalocyanine) and on purely organic compounds (quinacridone). The PDF curves from powder electron diffraction data, called ePDF, are in good agreement with PDF curves determined from X-ray powder data demonstrating that the problems of obtaining kinematical scattering datamore » and avoiding beam-damage of the sample are possible to resolve.« less

Deduction of the chemical state and the electronic structure of Nd{sub 2}Fe{sub 14}B compound from X-ray photoelectron spectroscopy core-level and valence-band spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Jing; Liang, Le; Zhang, Lanting, E-mail: lantingzh@sjtu.edu.cn, E-mail: lmsun@sjtu.edu.cn

2014-10-28

Characterization of chemical state and electronic structure of the technologically important Nd{sub 2}Fe{sub 14}B compound is attractive for understanding the physical nature of its excellent magnetic properties. X-ray photoelectron spectroscopy (XPS) study of such rare-earth compound is important and also challenging due to the easy oxidation of surface and small photoelectron cross-sections of rare-earth 4f electrons and B 2p electrons, etc. Here, we reported an investigation based on XPS spectra of Nd{sub 2}Fe{sub 14}B compound as a function of Ar ion sputtering time. The chemical state of Fe and that of B in Nd{sub 2}Fe{sub 14}B compound can be clearlymore » determined to be 0 and −3, respectively. The Nd in Nd{sub 2}Fe{sub 14}B compound is found to have the chemical state of close to +3 instead of +3 as compared with the Nd in Nd{sub 2}O{sub 3}. In addition, by comparing the valence-band spectrum of Nd{sub 2}Fe{sub 14}B compound to that of the pure Fe, the contributions from Nd, Fe, and B to the valence-band structure of Nd{sub 2}Fe{sub 14}B compound is made more clear. The B 2p states and B 2s states are identified to be at ∼11.2 eV and ∼24.6 eV, respectively, which is reported for the first time. The contribution from Nd 4f states can be identified both in XPS core-level spectrum and XPS valence-band spectrum. Although Nd 4f states partially hybridize with Fe 3d states, Nd 4f states are mainly localized in Nd{sub 2}Fe{sub 14}B compound.« less

A review on chemistry of a powerful organic electron acceptor 7, 7, 8, 8, tetracynoquinodimethane (TCNQ)

NASA Astrophysics Data System (ADS)

Singh, Yadunath

2018-05-01

Organic semiconductors have so far found extensive practical applications similar to inorganic semiconductors. Interest in these compounds has been stimulated by the synthesis of several powerful electron acceptors, such as tetracynoethylene (TCNE), 7, 7, 8, 8, tetracynoquinodimethane (TCNQ) and cyno-p-benzoquinone. In this connection TCNQ is of particular interest, due to presence of four powerful electron accepting groups in its molecule. Nucleophillic addition reactions, which are rarely encountered among unsaturated compounds, as well as addition reactions proceeding via a one electron transfer stage are characteristic of this substance.

Electroactive materials for organic electronics: preparation strategies, structural aspects and characterization techniques.

PubMed

Pron, Adam; Gawrys, Pawel; Zagorska, Malgorzata; Djurado, David; Demadrille, Renaud

2010-07-01

This critical review discusses specific chemical and physicochemical requirements which must be met for organic compounds to be considered as promising materials for applications in organic electronics. Although emphasis is put on molecules and macromolecules suitable for fabrication of field effect transistors (FETs), a large fraction of the discussed compounds can also be applied in other organic or hybrid (organic-inorganic) electronic devices such as photodiodes, light emitting diodes, photovoltaic cells, etc. It should be of interest to chemists, physicists, material scientists and electrical engineers working in the domain of organic electronics (423 references).

Fused thiophene and its periphery fluorinated substitution derivatives: a theoretical study for organic semiconductors

NASA Astrophysics Data System (ADS)

Wei, Hui-Ling; Shi, Ya-Rui; Liu, Yu-Fang

2015-06-01

A series of phenyl end-capped derivatives of benzo[d,d‧]thieno[3,2-b4,5- b‧]dithiophene (BTDT) with periphery-fluorinated substitutions (PFS) were systematically investigated by using density functional theory (DFT) combined with the Marcus-Hush electron transfer theory. The substituting effects of PFS were discussed. Compared with the original compounds, (i) the PFS compounds have a relatively higher efficiency of charge transport, lower barriers of electron injection, and larger HOMO-LUMO gaps; (ii) the air-stability and the device performance are enhanced by PFS; and (iii) the HOMO-LUMO transitions in the absorption spectrum of the PFS compounds show an obvious blue-shift trend. The perfluorophenylbisbenzo[d, d‧]thieno[3,2-b4,5-b‧]dithiophene (BpF-BTDT) is found to be the most stable and most effective compound in charge transport among the investigated compounds, and it is suggested as an ambipolar semiconducting material. The results of electronic coupling of the bisbenzo[d, d‧]thieno[3,2-b 4,5- b‧]dithiophene (BBTDT) derivatives show that the orbital interaction is mainly contributed by the neighboring molecule in the two dimensional (2D) layer. The PFS compounds have lower oxidization potential, ionization potential, and electron affinity values than the corresponding original ones, which suggest that fluorination can enhance the performance of the thiophene-based organic solar cells. These findings provide a better understanding of the PFS effects on organic semiconductors and may help to design high-performance semiconductor materials.

Crystal structures, spectroscopic and theoretical study of novel Schiff bases of 2-(methylthiomethyl)anilines.

PubMed

Olalekan, Temitope E; Adejoro, Isaiah A; VanBrecht, Bernardus; Watkins, Gareth M

2015-03-15

New Schiff bases derived from p-methoxysalicylaldehyde and 2-(methylthiomethyl)anilines (substituted with methyl, methoxy, nitro) were synthesized and characterized by elemental analyses, FT-IR, NMR, electronic spectra and quantum chemical calculations. X-ray crystallography of two compounds showed the solid structures are stabilized by intramolecular and intermolecular H-bonds. The effect of OH⋯N interaction between the phenolic hydrogen and imine nitrogen on the proton and carbon NMR shifts, and the role of CH⋯O and CH⋯S contacts are discussed. The bond lengths and angles, (1)H and (13)C NMR data, E(LUMO-HOMO), dipole moments and polarizability of the compounds were predicted by density functional theory, DFT (B3LYP/6-31G∗∗) method. The experimental geometric parameters and the NMR shifts were compared with the calculated values, which gave good correlations. The electronic effects of aryl ring substituents (methyl, methoxy and nitro) on the properties of the resulting compounds, such as the color, NMR shifts, electronic spectra and the calculated energy band gaps, dipole moments and polarizability are discussed. Increase in electron density shifted the phenolic proton resonance to lower fields. The methoxy-substituted compound has a small dipole moment and subsequent large polarizability value. Highest polarity was indicated by the nitro compound which also showed high polarizability due to its larger size. The energy gaps obtained from E(LUMO-HOMO) calculations suggest these compounds may have applications as organic semiconducting materials. Copyright © 2014 Elsevier B.V. All rights reserved.

Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe, Co, Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (θD). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.

Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study.

PubMed

Gao, Xionghou; Geng, Wei; Zhang, Haitao; Zhao, Xuefei; Yao, Xiaojun

2013-11-01

We have theoretically investigated the adsorption of thiophene, benzothiophene, dibenzothiophene on Na(I)Y and rare earth exchanged La(III)Y, Ce(III)Y, Pr(III)Y Nd(III)Y zeolites by density functional theory calculations. The calculated results show that except benzothiophene adsorbed on Na(I)Y with a stand configuration, the stable adsorption structures of other thiophenic compounds on zeolites exhibit lying configurations. Adsorption energies of thiophenic compounds on the Na(I)Y are very low, and decrease with the increase of the number of benzene rings in thiophenic compounds. All rare earth exchanged zeolites exhibit strong interaction with thiophene. La(III)Y and Nd(III)Y zeolites are found to show enhanced adsorption energies to benzothiophene and Pr(III)Y zeolites are favorable for dibenzothiophene adsorption. The analysis of the electronic total charge density and electron orbital overlaps show that the thiophenic compounds interact with zeolites by π-electrons of thiophene ring and exchanged metal atom. Mulliken charge populations analysis reveals that adsorption energies are strongly dependent on the charge transfer of thiophenic molecule and exchanged metal atom.

Reductive precipitation of metals photosensitized by tin and antimony porphyrins

DOEpatents

Shelnutt, John A.; Gong, Weiliang; Abdelouas, Abdesselam; Lutze, Werner

2003-09-30

A method for reducing metals using a tin or antimony porphyrin by forming an aqueous solution of a tin or antimony porphyrin, an electron donor, such as ethylenediaminetetraaceticacid, triethylamine, triethanolamine, and sodium nitrite, and at least one metal compound selected from a uranium-containing compound, a mercury-containing compound, a copper-containing compound, a lead-containing compound, a gold-containing compound, a silver-containing compound, and a platinum-containing compound through irradiating the aqueous solution with light.

Differential Mobility Spectrometry: Preliminary Findings on Determination of Fundamental Constants

NASA Technical Reports Server (NTRS)

Limero, Thomas; Cheng, Patti; Boyd, John

2007-01-01

The electron capture detector (ECD) has been used for 40+ years (1) to derive fundamental constants such as a compound's electron affinity. Given this historical perspective, it is not surprising that differential mobility spectrometry (DMS) might be used in a like manner. This paper will present data from a gas chromatography (GC)-DMS instrument that illustrates the potential capability of this device to derive fundamental constants for electron-capturing compounds. Potential energy curves will be used to provide possible explanation of the data.

Soft X-ray spectroscopy of transition metal compounds: a theoretical perspective

NASA Astrophysics Data System (ADS)

Bokarev, S. I.; Hilal, R.; Aziz, S. G.; Kühn, O.

2017-01-01

To date, X-ray spectroscopy has become a routine tool that can reveal highly local and element-specific information on the electronic structure of atoms in complex environments. Here, we report on the development of an efficient and versatile theoretical methodology for the treatment of soft X-ray spectra of transition metal compounds based on the multi-configurational self-consistent field electronic structure theory. A special focus is put on the L-edge photon-in/photon-out and photon-in/electron-out processes, i.e. X-ray absorption, resonant inelastic scattering, partial fluorescence yield, and photoelectron spectroscopy, all treated on the same theoretical footing. The investigated systems range from small prototypical coordination compounds and catalysts to aggregates of biomolecules.

The Contribution of Buckwheat Genetic Resources to Health and Dietary Diversity

PubMed Central

Sytar, Oksana; Brestic, Marian; Zivcak, Marek; Tran, Lam-Son Phan

2016-01-01

Despite several reports on the beneficial effects of buckwheat in prevention of human diseases, little attention has been devoted to the variability of biochemical and physiological traits in different buckwheat genetic resources. This review describes the biochemical evaluation of buckwheat genetic resources and the identification of elite genotypes for plant breeding and exploitation. The various types of bioactive compounds present in different varieties provide basic background information needed for the efficient production of buckwheat foods with added value. In this review, we will provide an integrated view of the biochemistry of bioactive compounds of buckwheat plants of different origin, especially of fagopyrin, proteins and amino acids, as well as of other phenolic compounds including rutin and chlorogenic acid. In addition to the genetic background, the effect of different growth conditions is discussed. The health effects of fagopyrin, phenolic acids, specific proteins and rutin are also presented. PMID:27252586

Experimental and DFT Studies of the Electron-Withdrawing Ability of Perfluoroalkyl (R F) Groups: Electron Affinities of PAH(R F) n Increase Significantly with Increasing R F Chain Length

DOE Office of Scientific and Technical Information (OSTI.GOV)

San, Long K.; Spisak, Sarah N.; Dubceac, Cristina

Two series of aromatic compounds with perfluoroalkyl (RF) groups of increasing length, 1,3,5,7-naphthalene(RF)4 and 1,3,5,7,9-corannulene(RF)5, have been prepared and their electronic properties studied by low-temperature PES (i.e., gas-phase electron affinity (EA) measurements). These and many related compounds were also studied by DFT calculations. The data demonstrate unambiguously that the electron-withdrawing ability of RF substituents increases significantly and uniformly from CF3 to C2F5 to n-C3F7 to n-C4F9.

Experimental and DFT Studies of the Electron-Withdrawing Ability of Perfluoroalkyl (R-F) Groups: Electron Affinities of PAH(R-F)(n) Increase Significantly with Increasing R-F Chain Length

DOE Office of Scientific and Technical Information (OSTI.GOV)

San, Long K.; Spisak, Sarah N.; Dubceac, Cristina

2018-01-26

Two series of aromatic compounds with perfluoroalkyl (RF) groups of increasing length, 1,3,5,7-naphthalene(RF)4 and 1,3,5,7,9-corannulene(RF)5, have been prepared and their electronic properties studied by low-temperature PES (i.e., gas-phase electron affinity (EA) measurements). These and many related compounds were also studied by DFT calculations. The data demonstrate unambiguously that the electron-withdrawing ability of RF substituents increases significantly and uniformly from CF3 to C2F5 to n-C3F7 to n-C4F9.

Light-induced catalytic and cytotoxic properties of phosphorescent transition metal compounds with a d8 electronic configuration.

PubMed

To, Wai-Pong; Zou, Taotao; Sun, Raymond Wai-Yin; Che, Chi-Ming

2013-07-28

Transition metal compounds are well documented to have diverse applications such as in catalysis, light-emitting materials and therapeutics. In the areas of photocatalysis and photodynamic therapy, metal compounds of heavy transition metals are highly sought after because they can give rise to triplet excited states upon photoexcitation. The long lifetimes (more than 1 μs) of the triplet states of transition metal compounds allow for bimolecular reactions/processes such as energy transfer and/or electron transfer to occur. Reactions of triplet excited states of luminescent metal compounds with oxygen in cells may generate reactive oxygen species and/or induce damage to DNA, leading to cell death. This article recaps the recent findings on photochemical and phototoxic properties of luminescent platinum(II) and gold(III) compounds both from the literature and experimental results from our group.

Strategic Planning for Electronic Resources Management: A Case Study at Gustavus Adolphus College

ERIC Educational Resources Information Center

Hulseberg, Anna; Monson, Sarah

2009-01-01

Electronic resources, the tools we use to manage them, and the needs and expectations of our users are constantly evolving; at the same time, the roles, responsibilities, and workflow of the library staff who manage e-resources are also in flux. Recognizing a need to be more intentional and proactive about how we manage e-resources, the…

ERM Ideas and Innovations: Digital Repository Management as ERM

ERIC Educational Resources Information Center

Pinkas, María M.; Lin, Na

2014-01-01

This article describes the application of electronic resources management (ERM) to digital repository management at the Health Sciences and Human Services Library at the University of Maryland, Baltimore. The authors discuss electronic resources management techniques, through the application of "Techniques for Electronic Management,"…

Investigating the Structural, Thermal, and Electronic Properties of the Zircon-Type ZrSiO4, ZrGeO4 and HfSiO4 Compounds

NASA Astrophysics Data System (ADS)

Chiker, Fafa; Boukabrine, Fatiha; Khachai, H.; Khenata, R.; Mathieu, C.; Bin Omran, S.; Syrotyuk, S. V.; Ahmed, W. K.; Murtaza, G.

2016-11-01

In the present study, the structural, thermal, and electronic properties of some important orthosilicate dielectrics, such as the ZrSiO4, ZrGeO4, and HfSiO4 compounds, have been investigated theoretically with the use of first-principle calculations. We attribute the application of the modified Becke-Johnson exchange potential, which is basically an improvement over the local density approximation and the Perdew-Burke-Ernzerhof exchange-correlation functional, for a better description of the band gaps of the compounds. This resulted in a good agreement with our estimated values in comparison with the reported experimental data, specifically for the ZrSiO4, and HfSiO4 compounds. Conversely, for the ZrGeO4 compound, the calculated electronic band structure shows a direct band gap at the Γ point with the value of 5.79 eV. Furthermore, our evaluated thermal properties that are calculated by using the quasi-harmonic Debye model indicated that the volume variation with temperature is higher in the ZrGeO4 compound as compared to both the ZrSiO4 and HfSiO4 compounds, which is ascribed to the difference between the electron shells of the Si and Ge atoms. Therefore, these results also indicate that while the entropy ( S) and enthalpy ( U) parameters increase monotonically, the free energy ( G), in contrast, decreases monotonically with increasing temperature, respectively. Moreover, the pressure and temperature dependencies of the Debye temperature Θ, thermal expansion coefficient, and heat capacities C V were also predicted in our study.

Managing Tradeoffs in the Electronic Age.

ERIC Educational Resources Information Center

Wagner, A. Ben

2003-01-01

Provides an overview of the development of electronic resources over the past three decades, discussing key features, disadvantages, and benefits of traditional online databases and CD-ROM and Web-based resources. Considers the decision to shift collections and resources toward purely digital formats, ownership of content, licensing, and user…

Electronic spectra and DFT calculations of some pyrimido[1,2-a]benzimidazole derivatives

NASA Astrophysics Data System (ADS)

Elshakre, Mohamed E.; Moustafa, H.; Hassaneen, Huwaida. M. E.; Moussa, Abdelrahim. Z.

2015-06-01

Ground state properties of 2,4-diphenyl-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine, compound 1, and its derivatives are investigated experimentally and theoretically in Dioxane and DMF. The calculations show that all the studied compounds (1-7) are non-planar, resulting in a significant impact on the electronic and structural properties. The ground state properties of compounds 1-7 at B3LYP/6-311G (d, p) show that compound 5 has the lowest EHOMO, ELUMO, and ΔE indicating highest reactivity. Compound 7 is found to have the highest polarity. The observed UV spectra in Dioxane and DMF of compounds 1-4 show 2 bands, while compounds 5-7 show 4 bands in both solvents. Band maxima (λmax) and intensities of the spectra are found to have solvent dependence reflected as blue and red shifts. The theoretical spectra computed at TD-B3LYP/6-311G (d, p) in gas phase, Dioxane and DMF indicate a good agreement with the observed spectra.

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds.

PubMed

Mounet, Nicolas; Gibertini, Marco; Schwaller, Philippe; Campi, Davide; Merkys, Andrius; Marrazzo, Antimo; Sohier, Thibault; Castelli, Ivano Eligio; Cepellotti, Andrea; Pizzi, Giovanni; Marzari, Nicola

2018-03-01

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials have been successfully synthesized or exfoliated. Here, we search for 2D materials that can be easily exfoliated from their parent compounds. Starting from 108,423 unique, experimentally known 3D compounds, we identify a subset of 5,619 compounds that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van der Waals density functional theory, validated against experimental structural data and calculated random phase approximation binding energies, further allowed the identification of 1,825 compounds that are either easily or potentially exfoliable. In particular, the subset of 1,036 easily exfoliable cases provides novel structural prototypes and simple ternary compounds as well as a large portfolio of materials to search from for optimal properties. For a subset of 258 compounds, we explore vibrational, electronic, magnetic and topological properties, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors.

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

NASA Astrophysics Data System (ADS)

Mounet, Nicolas; Gibertini, Marco; Schwaller, Philippe; Campi, Davide; Merkys, Andrius; Marrazzo, Antimo; Sohier, Thibault; Castelli, Ivano Eligio; Cepellotti, Andrea; Pizzi, Giovanni; Marzari, Nicola

2018-02-01

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials have been successfully synthesized or exfoliated. Here, we search for 2D materials that can be easily exfoliated from their parent compounds. Starting from 108,423 unique, experimentally known 3D compounds, we identify a subset of 5,619 compounds that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van der Waals density functional theory, validated against experimental structural data and calculated random phase approximation binding energies, further allowed the identification of 1,825 compounds that are either easily or potentially exfoliable. In particular, the subset of 1,036 easily exfoliable cases provides novel structural prototypes and simple ternary compounds as well as a large portfolio of materials to search from for optimal properties. For a subset of 258 compounds, we explore vibrational, electronic, magnetic and topological properties, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors.

Sensitivity of energy-packed compounds based on superfine and nanoporous silicon to pulsed electrical treatments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zegrya, G. G.; Savenkov, G. G.; Morozov, V. A.

2017-04-15

The sensitivity of an energy-packed compound based on nanoporous silicon and calcium perchlorate to a high-current electron beam is studied. The initiation of explosive transformations in a mixture of potassium picrate with a highly dispersed powder of boron-doped silicon by means of a high-voltage discharge is examined. It is shown that explosive transformation modes (combustion and explosion) appear in the energy-packed compound under study upon its treatment with an electron beam. A relationship is established between the explosive transformation modes and the density of the energy-packed compound and between the breakdown (initiation) voltage and the mass fraction of the siliconmore » powder.« less

Curie temperature behavior in half-metallic ferromagnetic double perovskites within the electronic correlation picture

NASA Astrophysics Data System (ADS)

Estrada, F.; Guzmán, E. J.; Navarro, O.; Avignon, M.

2018-05-01

The half-metallic ferromagnetic compound Sr2FeMoO6 is considered a fundamental material to understand the role of electronic parameters controlling the half-metallic ground state and high Curie temperature in double perovskite. We present an electronic approach using the Green's function technique and the renormalization perturbation expansion method to study the thermodynamical properties of double perovskites. The model is based on a correlated electron picture with localized Fe spins and conduction electrons interacting with the local spins via a double-exchange-type mechanism. Electron correlations within the conduction band are also included in order to study the Curie temperature TC. Our results show an increases of TC by increasing the carrier density in La-doped Sr2FeMoO6 compounds in contrast to the case of uncorrelated itinerant electrons.

Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector.

PubMed

van Genderen, E; Clabbers, M T B; Das, P P; Stewart, A; Nederlof, I; Barentsen, K C; Portillo, Q; Pannu, N S; Nicolopoulos, S; Gruene, T; Abrahams, J P

2016-03-01

Until recently, structure determination by transmission electron microscopy of beam-sensitive three-dimensional nanocrystals required electron diffraction tomography data collection at liquid-nitrogen temperature, in order to reduce radiation damage. Here it is shown that the novel Timepix detector combines a high dynamic range with a very high signal-to-noise ratio and single-electron sensitivity, enabling ab initio phasing of beam-sensitive organic compounds. Low-dose electron diffraction data (∼ 0.013 e(-) Å(-2) s(-1)) were collected at room temperature with the rotation method. It was ascertained that the data were of sufficient quality for structure solution using direct methods using software developed for X-ray crystallography (XDS, SHELX) and for electron crystallography (ADT3D/PETS, SIR2014).

Characterization of Catalyst Materials for Production of Aerospace Fuels

NASA Technical Reports Server (NTRS)

Best, Lauren M.; De La Ree, Ana B.; Hepp, Aloysius F.

2012-01-01

Due to environmental, economic, and security issues, there is a greater need for cleaner alternative fuels. There will undoubtedly be a shift from crude oil to non-petroleum sources as a feedstock for aviation (and other transportation) fuels. Additionally, efforts are concentrated on reducing costs coupled with fuel production from non-conventional sources. One solution to this issue is Fischer-Tropsch gas-to-liquid technology. Fischer-Tropsch processing of synthesis gas (CO/H2) produces a complex product stream of paraffins, olefins, and oxygenated compounds such as alcohols and aldehydes. The Fisher-Tropsch process can produce a cleaner diesel oil fraction with a high cetane number (typically above 70) without any sulfur or aromatic compounds. This process is most commonly catalyzed by heterogeneous (in this case, silver and platinum) catalysts composed of cobalt supported on alumina or unsupported alloyed iron powders. Physisorption, chemisorptions, scanning electron microscopy (SEM), and energy dispersive spectroscopy (EDS) are described to better understand the potential performance of Fischer-Tropsch cobalt on alumina catalysts promoted with silver and platinum. The overall goal is to preferentially produce C8 to C18 paraffin compounds for use as aerospace fuels. Progress towards this goal will eventually be updated and achieved by a more thorough understanding of the characterization of catalyst materials. This work was supported by NASA s Subsonic Fixed Wing and In-situ Resource Utilization projects.

Characterization of Catalyst Materials for Production of Aerospace Fuels

NASA Technical Reports Server (NTRS)

DeLaRee, Ana B.; Hepp, Aloysius F.

2011-01-01

Due to environmental, economic, and security issues, there is a greater need for cleaner alternative fuels. There will undoubtedly be a shift from crude oil to non-petroleum sources as a feedstock for aviation (and other transportation) fuels. Additionally, efforts are concentrated on reducing costs coupled with fuel production from non-conventional sources. One solution to this issue is Fischer-Tropsch gas-to-liquid technology. Fischer-Tropsch processing of synthesis gas (CO/H2) produces a complex product stream of paraffins, olefins, and oxygenated compounds such as alcohols and aldehydes. The Fisher-Tropsch process can produce a cleaner diesel oil fraction with a high cetane number (typically above 70) without any sulfur or aromatic compounds. This process is most commonly catalyzed by heterogeneous (in this case, silver and platinum) catalysts composed of cobalt supported on alumina or unsupported alloyed iron powders. Physisorption, chemisorptions, scanning electron microscopy (SEM), and energy dispersive spectroscopy (EDS) are described to better understand the potential performance of Fischer-Tropsch cobalt on alumina catalysts promoted with silver and platinum. The overall goal is to preferentially produce C8 to C18 paraffin compounds for use as aerospace fuels. Progress towards this goal will eventually be updated and achieved by a more thorough understanding of the characterization of catalyst materials. This work was supported by NASA s Subsonic Fixed Wing and In-situ Resource Utilization projects.

Ligand-bridged dinuclear cyclometalated Ir(III) complexes: from metallamacrocycles to discrete dimers.

PubMed

Chandrasekhar, Vadapalli; Hajra, Tanima; Bera, Jitendra K; Rahaman, S M Wahidur; Satumtira, Nisa; Elbjeirami, Oussama; Omary, Mohammad A

2012-02-06

Metallamacrocycles 1, 2, and 3 of the general formula [{Ir(ppy)(2)}(2)(μ-BL)(2)](OTf)(2) (ppyH = 2-phenyl pyridine; BL = 1,2-bis(4-pyridyl)ethane (bpa) (1), 1,3-bis(4-pyridyl)propane (bpp) (2), and trans-1,2-bis(4-pyridyl)ethylene (bpe) (3)) have been synthesized by the reaction of [{(ppy)(2)Ir}(2)(μ-Cl)(2)], first with AgOTf to effect dechlorination and later with various bridging ligands. Open-frame dimers [{Ir(ppy)(2)}(2)(μ-BL)](OTf)(2) were obtained in a similar manner by utilizing N,N'-bis(2-pyridyl)methylene-hydrazine (abp) and N,N'-(bis(2-pyridyl)formylidene)ethane-1,2-diamine (bpfd) (for compounds 4 and 5, respectively) as bridging ligands. Molecular structures of 1, 3, 4, and 5 were established by X-ray crystallography. Cyclic voltammetry experiments reveal weakly interacting "Ir(ppy)(2)" units bridged by ethylene-linked bpe ligand in 3; on the contrary the metal centers are electronically isolated in 1 and 2 where the bridging ligands are based on ethane and propane linkers. The dimer 4 exhibits two accessible reversible reduction couples separated by 570 mV indicating the stability of the one-electron reduced species located on the diimine-based bridge abp. The "Ir(ppy)(2)" units in compound 5 are noninteracting as the electronic conduit is truncated by the ethane spacer in the bpfd bridge. The dinuclear compounds 1-5 show ligand centered (LC) transitions involving ppy ligands and mixed metal to ligand/ligand to ligand charge transfer (MLCT/LLCT) transitions involving both the cyclometalating ppy and bridging ligands (BL) in the UV-vis spectra. For the conjugated bridge bpe in compound 3 and abp in compound 4, the lowest-energy charge-transfer absorptions are red-shifted with enhanced intensity. In accordance with their similar electronic structures, compounds 1 and 2 exhibit identical emissions. The presence of vibronic structures in these compounds indicates a predominantly (3)LC excited states. On the contrary, broad and unstructured phosphorescence bands in compounds 3-5 strongly suggest emissive states of mixed (3)MLCT/(3)LLCT character. Density functional theory (DFT) calculations have been carried out to gain insight on the frontier orbitals, and to rationalize the electrochemical and photophysical properties of the compounds based on their electronic structures.

The Internet School of Medicine: use of electronic resources by medical trainees and the reliability of those resources.

PubMed

Egle, Jonathan P; Smeenge, David M; Kassem, Kamal M; Mittal, Vijay K

2015-01-01

Electronic sources of medical information are plentiful, and numerous studies have demonstrated the use of the Internet by patients and the variable reliability of these sources. Studies have investigated neither the use of web-based resources by residents, nor the reliability of the information available on these websites. A web-based survey was distributed to surgical residents in Michigan and third- and fourth-year medical students at an American allopathic and osteopathic medical school and a Caribbean allopathic school regarding their preferred sources of medical information in various situations. A set of 254 queries simulating those faced by medical trainees on rounds, on a written examination, or during patient care was developed. The top 5 electronic resources cited by the trainees were evaluated for their ability to answer these questions accurately, using standard textbooks as the point of reference. The respondents reported a wide variety of overall preferred resources. Most of the 73 responding medical trainees favored textbooks or board review books for prolonged studying, but electronic resources are frequently used for quick studying, clinical decision-making questions, and medication queries. The most commonly used electronic resources were UpToDate, Google, Medscape, Wikipedia, and Epocrates. UpToDate and Epocrates had the highest percentage of correct answers (47%) and Wikipedia had the lowest (26%). Epocrates also had the highest percentage of wrong answers (30%), whereas Google had the lowest percentage (18%). All resources had a significant number of questions that they were unable to answer. Though hardcopy books have not been completely replaced by electronic resources, more than half of medical students and nearly half of residents prefer web-based sources of information. For quick questions and studying, both groups prefer Internet sources. However, the most commonly used electronic resources fail to answer clinical queries more than half of the time and have an alarmingly high rate of inaccurate information. Copyright © 2014 Association of Program Directors in Surgery. Published by Elsevier Inc. All rights reserved.

JSC earth resources data analysis capabilities available to EOD revision B

NASA Technical Reports Server (NTRS)

1974-01-01

A list and summary description of all Johnson Space Center electronic laboratory and photographic laboratory capabilities available to earth resources division personnel for processing earth resources data are provided. The electronic capabilities pertain to those facilities and systems that use electronic and/or photographic products as output. The photographic capabilities pertain to equipment that uses photographic images as input and electronic and/or table summarizes processing steps. A general hardware description is presented for each of the data processing systems, and the titles of computer programs are used to identify the capabilities and data flow.

Artemisinin Inhibits Chloroplast Electron Transport Activity: Mode of Action

PubMed Central

Bharati, Adyasha; Kar, Monaranjan; Sabat, Surendra Chandra

2012-01-01

Artemisinin, a secondary metabolite produced in Artemisia plant species, besides having antimalarial properties is also phytotoxic. Although, the phytotoxic activity of the compound has been long recognized, no information is available on the mechanism of action of the compound on photosynthetic activity of the plant. In this report, we have evaluated the effect of artemisinin on photoelectron transport activity of chloroplast thylakoid membrane. The inhibitory effect of the compound, under in vitro condition, was pronounced in loosely and fully coupled thylakoids; being strong in the former. The extent of inhibition was drastically reduced in the presence of uncouplers like ammonium chloride or gramicidin; a characteristic feature described for energy transfer inhibitors. The compound, on the other hand, when applied to plants (in vivo), behaved as a potent inhibitor of photosynthetic electron transport. The major site of its action was identified to be the QB; the secondary quinone moiety of photosystemII complex. Analysis of photoreduction kinetics of para-benzoquinone and duroquinone suggest that the inhibition leads to formation of low pool of plastoquinol, which becomes limiting for electron flow through photosystemI. Further it was ascertained that the in vivo inhibitory effect appeared as a consequence of the formation of an unidentified artemisinin-metabolite rather than by the interaction of the compound per se. The putative metabolite of artemisinin is highly reactive in instituting the inhibition of photosynthetic electron flow eventually reducing the plant growth. PMID:22719995

30 CFR 1210.54 - Must I submit this royalty report electronically?

Code of Federal Regulations, 2011 CFR

2011-07-01

... 30 Mineral Resources 3 2011-07-01 2011-07-01 false Must I submit this royalty report electronically? 1210.54 Section 1210.54 Mineral Resources OFFICE OF SURFACE MINING RECLAMATION AND ENFORCEMENT, DEPARTMENT OF THE INTERIOR Natural Resources Revenue FORMS AND REPORTS Royalty Reports-Oil, Gas, and...

Model for Presenting Resources in Scholar's Portal

ERIC Educational Resources Information Center

Feeney, Mary; Newby, Jill

2005-01-01

Presenting electronic resources to users through a federated search engine introduces unique opportunities and challenges to libraries. This article reports on the decision-making tools and processes used for selecting collections of electronic resources by a project team at the University of Arizona (UA) Libraries for the Association of Research…

Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification.

PubMed

Allen, Felicity; Pon, Allison; Greiner, Russ; Wishart, David

2016-08-02

We describe a tool, competitive fragmentation modeling for electron ionization (CFM-EI) that, given a chemical structure (e.g., in SMILES or InChI format), computationally predicts an electron ionization mass spectrum (EI-MS) (i.e., the type of mass spectrum commonly generated by gas chromatography mass spectrometry). The predicted spectra produced by this tool can be used for putative compound identification, complementing measured spectra in reference databases by expanding the range of compounds able to be considered when availability of measured spectra is limited. The tool extends CFM-ESI, a recently developed method for computational prediction of electrospray tandem mass spectra (ESI-MS/MS), but unlike CFM-ESI, CFM-EI can handle odd-electron ions and isotopes and incorporates an artificial neural network. Tests on EI-MS data from the NIST database demonstrate that CFM-EI is able to model fragmentation likelihoods in low-resolution EI-MS data, producing predicted spectra whose dot product scores are significantly better than full enumeration "bar-code" spectra. CFM-EI also outperformed previously reported results for MetFrag, MOLGEN-MS, and Mass Frontier on one compound identification task. It also outperformed MetFrag in a range of other compound identification tasks involving a much larger data set, containing both derivatized and nonderivatized compounds. While replicate EI-MS measurements of chemical standards are still a more accurate point of comparison, CFM-EI's predictions provide a much-needed alternative when no reference standard is available for measurement. CFM-EI is available at https://sourceforge.net/projects/cfm-id/ for download and http://cfmid.wishartlab.com as a web service.

Generation of multicomponent ion beams by a vacuum arc ion source with compound cathode.

PubMed

Savkin, K P; Yushkov, Yu G; Nikolaev, A G; Oks, E M; Yushkov, G Yu

2010-02-01

This paper presents the results of time-of-flight mass spectrometry studies of the elemental and mass-to-charge state compositions of metal ion beams produced by a vacuum arc ion source with compound cathode (WC-Co(0.5), Cu-Cr(0.25), Ti-Cu(0.1)). We found that the ion beam composition agrees well with the stoichiometric composition of the cathode material from which the beam is derived, and the maximum ion charge state of the different plasma components is determined by the ionization capability of electrons within the cathode spot plasma, which is common to all components. The beam mass-to-charge state spectrum from a compound cathode features a greater fraction of multiply charged ions for those materials with lower electron temperature in the vacuum arc cathode spot, and a smaller fraction for those with higher electron temperature within the spot. We propose a potential diagram method for determination of attainable ion charge states for all components of the compound cathodes.

Oxidative decomposition of aromatic hydrocarbons by electron beam irradiation

NASA Astrophysics Data System (ADS)

Han, Do-Hung; Stuchinskaya, Tatiana; Won, Yang-Soo; Park, Wan-Sik; Lim, Jae-Kyong

2003-05-01

Decomposition of aromatic volatile organic compounds (VOCs) under electron beam irradiation was studied in order to examine the kinetics of the process, to characterize the reaction product distribution and to develop a process of waste gas control technology. Toluene, ethylbenzene, o-, m-, p-xylenes and chlorobenzene were used as target materials. The experiments were carried out at doses ranging from 0.5 to 10 kGy, using a flow reactor utilized under electron beam irradiation. Maximum degrees of decomposition carried out at 10 kGy in air environment were 55-65% for “non-chlorinated” aromatic VOC and 85% for chlorobenzene. It was found that a combination of aromatic pollutants with chlorobenzene would considerably increase the degradation value up to nearly 50% compared to the same compounds in the absence of chlorine groups. Based on our experimental observation, the degradation mechanism of the aromatic compounds combined with chloro-compound suggests that a chlorine radical, formed from EB irradiation, induces a chain reaction, resulting in an accelerating oxidative destruction of aromatic VOCs.

Electronic Reference Works and Library Budgeting Dilemma

ERIC Educational Resources Information Center

Lawal, Ibironke O.

2007-01-01

The number of electronic resources has climbed up steadily in recent times. Some of these e-resources are reference sources, mostly in Science, Technology and Medicine (STM), which publishers convert to electronic for obvious reasons. The library budgets for materials usually have two main lines, budget for one time purchase (monographs) and…

Electronic Information Resources in Undergraduate Education: An Exploratory Study of Opportunities for Student Learning and Independence.

ERIC Educational Resources Information Center

McDowell, Liz

2002-01-01

This qualitative interview-based study examines lecturer perspectives on the roles of electronic information resources in undergraduate education. Highlights include electronic academic libraries; changes toward more constructivist approaches to learning; information quality on the Web; plagiarism; information use; information literacy; and…

[Exploring New Drug Targets through the Identification of Target Molecules of Bioactive Natural Products].

PubMed

Arai, Masayoshi

2016-01-01

With the development of cell biology and microbiology, it has become easy to culture many types of animal cells and microbes, and they are frequently used for phenotypic screening to explore medicinal seeds. On the other hand, it is recognized that cells and pathogenic microbes present in pathologic sites and infected regions of the human body display unique properties different from those under general culture conditions. We isolated several bioactive compounds from marine medicinal resources using constructed bioassay-guided separation focusing on the unique changes in the characteristics of cells and pathogenic microbes (Mycobacterium spp.) in the human body under disease conditions. In addition, we also carried out identification studies of target molecules of the bioactive compounds by methods utilizing the gene expression profile, transformants of cells or microbes, synthetic probe molecules of the isolated compounds, etc., since bioactive compounds isolated from the phenotypic screening system often target new molecules. This review presents our phenotypic screening systems, isolation of bioactive compounds from marine medicinal resources, and target identification of bioactive compounds.

FilTer BaSe: A web accessible chemical database for small compound libraries.

PubMed

Kolte, Baban S; Londhe, Sanjay R; Solanki, Bhushan R; Gacche, Rajesh N; Meshram, Rohan J

2018-03-01

Finding novel chemical agents for targeting disease associated drug targets often requires screening of large number of new chemical libraries. In silico methods are generally implemented at initial stages for virtual screening. Filtering of such compound libraries on physicochemical and substructure ground is done to ensure elimination of compounds with undesired chemical properties. Filtering procedure, is redundant, time consuming and requires efficient bioinformatics/computer manpower along with high end software involving huge capital investment that forms a major obstacle in drug discovery projects in academic setup. We present an open source resource, FilTer BaSe- a chemoinformatics platform (http://bioinfo.net.in/filterbase/) that host fully filtered, ready to use compound libraries with workable size. The resource also hosts a database that enables efficient searching the chemical space of around 348,000 compounds on the basis of physicochemical and substructure properties. Ready to use compound libraries and database presented here is expected to aid a helping hand for new drug developers and medicinal chemists. Copyright © 2017 Elsevier Inc. All rights reserved.

Theoretical and experimental study of electron-deficient core substitution effect of diketopyrrolopyrrole derivatives on optoelectrical and charge transport properties

NASA Astrophysics Data System (ADS)

Ding, Guodong; Mahmood, Asif; Tang, Ailing; Chen, Fan; Zhou, Erjun

2018-01-01

Three new diketopyrrolopyrrole based compounds with Acceptor-Donor-Acceptor-Donor-Acceptor (A-D-A-D-A) skeletons were designed and synthesized through varying the electron-deficient core from diphenylquinoxaline (DP-Qx), thieno[3,4-c]pyrrole-4,6-dione (DP-TPD) to 2-dodecyl-6,7-diphenyl-2H-[1,2,3]triazole[4,5-g]quinoxaline (DP-TQx). We have calculated and studied the effect of central acceptor units on electronic, optical and non-optical properties. As well as, we have predicted the charge transport properties. Results indicate that change of central acceptor unit remarkably affects the molecular electronic, optical and non-optical properties. And the molecular band gap and UV/vis adsorption spectra are significantly changed. It should be noted that Compound 3 with 2-dodecyl-6,7-diphenyl-2H-[1,2,3]triazole[4,5-g]quinoxaline as core show superior non-optical properties as compare to other compounds. Our study here indicate that inserting the strong electron-deficient moieties improves intramolecular charge transfer (ICT) and charge transport properties dramatically.

Ultralow Thermal Conductivity in Full Heusler Semiconductors.

PubMed

He, Jiangang; Amsler, Maximilian; Xia, Yi; Naghavi, S Shahab; Hegde, Vinay I; Hao, Shiqiang; Goedecker, Stefan; Ozoliņš, Vidvuds; Wolverton, Chris

2016-07-22

Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full Heusler compounds with ten valence electrons (X_{2}YZ, X=Ca, Sr, and Ba; Y=Au and Hg; Z=Sn, Pb, As, Sb, and Bi) through high-throughput ab initio screening. These new compounds exhibit ultralow lattice thermal conductivity κ_{L} close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.

Electronic Topological Transitions in CuNiMnAl and CuNiMnSn under pressure from first principles study

NASA Astrophysics Data System (ADS)

Rambabu, P.; Kanchana, V.

2018-06-01

A detailed study on quaternary ordered full Heusler alloys CuNiMnAl and CuNiMnSn at ambient and under different compressions is presented using first principles electronic structure calculations. Both the compounds are found to possess ferromagnetic nature at ambient with magnetic moment of Mn being 3.14 μB and 3.35 μB respectively in CuNiMnAl and CuNiMnSn. The total magnetic moment for both the compounds is found to decrease under compression. Fermi surface (FS) topology change is observed in both compounds under pressure at V/V0 = 0.90, further leading to Electronic Topological Transitions (ETTs) and is evidenced by the anomalies visualized in density of states and elastic constants under compression.

Opening a Can of wERMS: Texas A&M University's Experiences in Implementing Two Electronic Resource Management Systems

ERIC Educational Resources Information Center

Hartnett, Eric; Price, Apryl; Smith, Jane; Barrett, Michael

2010-01-01

Over the past few years, Texas A&M University (TAMU) has searched for a way to administer its electronic subscriptions as well as the electronic subscriptions shared among the TAMU System. In this article, we address our attempts to implement an effective electronic resource management system (ERMS), both for subscriptions on the main campus…

Can Baird's and Clar's Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4nπ- and (4n + 2)π-Rings?

PubMed

Ayub, Rabia; Bakouri, Ouissam El; Jorner, Kjell; Solà, Miquel; Ottosson, Henrik

2017-06-16

Compounds that can be labeled as "aromatic chameleons" are π-conjugated compounds that are able to adjust their π-electron distributions so as to comply with the different rules of aromaticity in different electronic states. We used quantum chemical calculations to explore how the fusion of benzene rings onto aromatic chameleonic units represented by biphenylene, dibenzocyclooctatetraene, and dibenzo[a,e]pentalene modifies the first triplet excited states (T 1 ) of the compounds. Decreases in T 1 energies are observed when going from isomers with linear connectivity of the fused benzene rings to those with cis- or trans-bent connectivities. The T 1 energies decreased down to those of the parent (isolated) 4nπ-electron units. Simultaneously, we observe an increased influence of triplet state aromaticity of the central 4n ring as given by Baird's rule and evidenced by geometric, magnetic, and electron density based aromaticity indices (HOMA, NICS-XY, ACID, and FLU). Because of an influence of triplet state aromaticity in the central 4nπ-electron units, the most stabilized compounds retain the triplet excitation in Baird π-quartets or octets, enabling the outer benzene rings to adapt closed-shell singlet Clar π-sextet character. Interestingly, the T 1 energies go down as the total number of aromatic cycles within a molecule in the T 1 state increases.

Geometry dependence of electron donating or accepting abilities of amine groups in 4,4‧-disulfanediylbis(methylene)dithiazol-2-amine: Pyramidal versus planar

NASA Astrophysics Data System (ADS)

Karabıyık, Hasan; Kırılmış, Cumhur; Karabıyık, Hande

2017-08-01

The molecular and crystal structure of the title compound in which two thiazole-2-amine rings are linked to each other by disulfide bridge (sbnd Csbnd Ssbnd Ssbnd Csbnd) were studied by single-crystal X-ray diffraction, FT-IR, NMR spectroscopy, quantum chemical calculations and topological analyses on the electron density. A novel synthesis route for the compounds having symmetrical disulfide bridge is reported. The most important result regarding the compound is about electron donating or accepting properties of the terminal amine groups. Planar amine group acts as an electron-donating group, while pyramidal amine behaves as electron-accepting group. This inference was confirmed by scrutiny of crystallographic geometry and quantum chemical studies. To ascertain underlying reasons for this fact, intermolecular interactions (Nsbnd H⋯N type H-bonds and Csbnd H···π interactions) were studied. These interactions involving aromatic thiazole rings are verified by topological electron density and Hirshfeld surface analyses. Intermolecular interactions do not have an effect on the differentiation in electron donating or accepting ability of amine groups, because both amine groups are involved in Nsbnd H⋯N type H-bonds. In methodological sense, it has been understood that Ehrenfest forces acting on electron density are useful theoretical probe to analyze intra-molecular charge transfer processes.

Topology of the electron density of d0 transition metal compounds at subatomic resolution.

PubMed

Batke, Kilian; Eickerling, Georg

2013-11-14

Accurate X-ray diffraction experiments allow for a reconstruction of the electron density distribution of solids and molecules in a crystal. The basis for the reconstruction of the electron density is in many cases a multipolar expansion of the X-ray scattering factors in terms of spherical harmonics, a so-called multipolar model. This commonly used ansatz splits the total electron density of each pseudoatom in the crystal into (i) a spherical core, (ii) a spherical valence, and (iii) a nonspherical valence contribution. Previous studies, for example, on diamond and α-silicon have already shown that this approximation is no longer valid when ultrahigh-resolution diffraction data is taken into account. We report here the results of an analysis of the calculated electron density distribution in the d(0) transition metal compounds [TMCH3](2+) (TM = Sc, Y, and La) at subatomic resolution. By a detailed molecular orbital analysis, it is demonstrated that due to the radial nodal structure of the 3d, 4d, and 5d orbitals involved in the TM-C bond formation a significant polarization of the electron density in the inner electronic shells of the TM atoms is observed. We further show that these polarizations have to be taken into account by an extended multipolar model in order to recover accurate electron density distributions from high-resolution structure factors calculated for the title compounds.

Method of isotope separation by chemi-ionization

DOEpatents

Wexler, Sol; Young, Charles E.

1977-05-17

A method for separating specific isotopes present in an isotopic mixture by aerodynamically accelerating a gaseous compound to form a jet of molecules, and passing the jet through a stream of electron donor atoms whereby an electron transfer takes place, thus forming negative ions of the molecules. The molecular ions are then passed through a radiofrequency quadrupole mass filter to separate the specific isotopes. This method may be used for any compounds having a sufficiently high electron affinity to permit negative ion formation, and is especially useful for the separation of plutonium and uranium isotopes.

Ferrocene- and Biferrocene-Containing Macrocycles towards Single-Molecule Electronics.

PubMed

Wilson, Lucy E; Hassenrück, Christopher; Winter, Rainer F; White, Andrew J P; Albrecht, Tim; Long, Nicholas J

2017-06-06

Cyclic multiredox centered systems are currently of great interest, with new compounds being reported and developments made in understanding their behavior. Efficient, elegant, and high-yielding (for macrocyclic species) synthetic routes to two novel alkynyl-conjugated multiple ferrocene- and biferrocene-containing cyclic compounds are presented. The electronic interactions between the individual ferrocene units have been investigated through electrochemistry, spectroelectrochemistry, density functional theory (DFT), and crystallography to understand the effect of cyclization on the electronic properties and structure. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chemistry WebBook

National Institute of Standards and Technology Data Gateway

SRD 69 NIST Chemistry WebBook (Web, free access)   The NIST Chemistry WebBook contains: Thermochemical data for over 7000 organic and small inorganic compounds; thermochemistry data for over 8000 reactions; IR spectra for over 16,000 compounds; mass spectra for over 33,000 compounds; UV/Vis spectra for over 1600 compounds; electronic and vibrational spectra for over 5000 compounds; constants of diatomic molecules(spectroscopic data) for over 600 compounds; ion energetics data for over 16,000 compounds; thermophysical property data for 74 fluids.

A modified model for calculating lattice thermal expansion of I{sub 2}-IV-VI{sub 3} and I{sub 3}-V-VI{sub 4} tetrahedral compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Omar, M.S.

2007-05-03

A general empirical formula was found for calculating lattice thermal expansion for compounds having their properties extended for compound groups having different mean ionicity as well as more than one type of cation atoms with that of different numbers of them such as I{sub 2}-IV-VI{sub 3} and I{sub 3}-V-VI{sub 4}. The difference in the valence electrons for cations and anions in the compound was used to correlate the deviations caused by the compound ionicity. The ionicity effects, which are due to their different numbers for their types, were also added to the correlation equation. In general, the lattice thermal expansionmore » for a compound semiconductor can be calculated from a relation containing melting point, mean atomic distance and number of valence electrons for the atoms forming the compound. The mean ionicity for the group compounds forming I{sub 2}-IV-VI{sub 3} was found to be 0.323 and 0.785 for the ternary group compounds of I{sub 3}-V-VI{sub 4}.« less

Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector

PubMed Central

van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.

2016-01-01

Until recently, structure determination by transmission electron microscopy of beam-sensitive three-dimensional nanocrystals required electron diffraction tomography data collection at liquid-nitrogen temperature, in order to reduce radiation damage. Here it is shown that the novel Timepix detector combines a high dynamic range with a very high signal-to-noise ratio and single-electron sensitivity, enabling ab initio phasing of beam-sensitive organic compounds. Low-dose electron diffraction data (∼0.013 e− Å−2 s−1) were collected at room temperature with the rotation method. It was ascertained that the data were of sufficient quality for structure solution using direct methods using software developed for X-ray crystallography (XDS, SHELX) and for electron crystallography (ADT3D/PETS, SIR2014). PMID:26919375

An Evaluation of Electronic Product Design Education Using Hypermedia-Resourced Learning Environments

ERIC Educational Resources Information Center

Page, Tom; Thorsteinsson, Gisli

2006-01-01

The work outlined here provides a comprehensive report and formative observations of the development and implementation of hypermedia resources for learning and teaching used in conjunction with a managed learning environment (MLE). These resources are used to enhance teaching and learning of an electronics module in product design at final year…

Impact of Knowledge Resources Linked to an Electronic Health Record on Frequency of Unnecessary Tests and Treatments

ERIC Educational Resources Information Center

Goodman, Kenneth; Grad, Roland; Pluye, Pierre; Nowacki, Amy; Hickner, John

2012-01-01

Introduction: Electronic knowledge resources have the potential to rapidly provide answers to clinicians' questions. We sought to determine clinicians' reasons for searching these resources, the rate of finding relevant information, and the perceived clinical impact of the information they retrieved. Methods: We asked general internists, family…

E-Resources Management: How We Positioned Our Organization to Implement an Electronic Resources Management System

ERIC Educational Resources Information Center

White, Marilyn; Sanders, Susan

2009-01-01

The Information Services Division (ISD) of the National Institute of Standards and Technology (NIST) positioned itself to successfully implement an electronic resources management system. This article highlights the ISD's unique ability to "team" across the organization to realize a common goal, develop leadership qualities in support of…

Energetic Limitations on Microbial Respiration of Organic Compounds using Aqueous Fe(III) Complexes

NASA Astrophysics Data System (ADS)

Naughton, H.; Fendorf, S. E.

2015-12-01

Soil organic matter constitutes up to 75% of the terrestrial carbon stock. Microorganisms mediate the breakdown of organic compounds and the return of carbon to the atmosphere, predominantly through respiration. Microbial respiration requires an electron acceptor and an electron donor such as small fatty acids, organic acids, alcohols, sugars, and other molecules that differ in oxidation state of carbon. Carbon redox state affects how much energy is required to oxidize a molecule through respiration. Therefore, different organic compounds should offer a spectrum of energies to respiring microorganisms. However, microbial respiration has traditionally focused on the availability and reduction potential of electron acceptors, ignoring the organic electron donor. We found through incubation experiments that the organic compound serving as electron donor determined how rapidly Shewanella putrefaciens CN32 respires organic substrate and the extent of reduction of the electron acceptor. We simulated a range of energetically favorable to unfavorable electron acceptors using organic chelators bound to Fe(III) with equilibrium stability constants ranging from log(K) of 11.5 to 25.0 for the 1:1 complex, where more stable complexes are less favorable for microbial respiration. Organic substrates varied in nominal oxidation state of carbon from +2 to -2. The most energetically favorable substrate, lactate, promoted up to 30x more rapid increase in percent Fe(II) compared to less favorable substrates such as formate. This increased respiration on lactate was more substantial with less stable Fe(III)-chelate complexes. Intriguingly, this pattern contradicts respiration rate predicted by nominal oxidation state of carbon. Our results suggest that organic substrates will be consumed so long as the energetic toll corresponding to the electron donor half reaction is counterbalanced by the energy available from the electron accepting half reaction. We propose using the chemical structure of organic matter, elucidated with techniques such as FT-ICR MS, to improve microbial decomposition and carbon cycling models by incorporating energetic limitations due to carbon oxidation.

Lattice stability and thermal properties of Fe2VAl and Fe2TiSn Heusler compounds

NASA Astrophysics Data System (ADS)

Shastri, Shivprasad S.; Pandey, Sudhir K.

2018-04-01

Fe2VAl and Fe2TiSn are two full-Heusler compounds with non-magnetic ground states. They have application as potential thermoelectric materials. Along with first-principles electronic structure calculations, phonon calculation is one of the important tools in condensed matter physics and material science. Phonon calculations are important in understanding mechanical properties, thermal properties and phase transitions of periodic solids. A combination of electronic structure code and phonon calculation code - phonopy is employed in this work. The vibrational spectra, phonon DOS and thermal properties are studied for these two Heusler compounds. Two compounds are found to be dynamically stable with absence of negative frequencies (energy) in the phonon band structure.

High Field Transport of Free Carriers at the SI-SIO2 Interface.

DTIC Science & Technology

1983-10-27

nuotbor) - Investigations of interface transport, ballistic transport and generally speaking high field transport in silicon and III-V compounds are...Tang and K. Hess, "Energy Diffusion Equation for an Electron Gas Interacting with Polar Optical Phonons: Non- Parabolic Case," Solid State...deformation potential electron-phonon scattering coeffi- cents is preented for elemental and compound semiconductors. Explesions for t acoustical defonoation

Harnessing redox activity for the formation of uranium tris(imido) compounds

NASA Astrophysics Data System (ADS)

Anderson, Nickolas H.; Odoh, Samuel O.; Yao, Yiyi; Williams, Ursula J.; Schaefer, Brian A.; Kiernicki, John J.; Lewis, Andrew J.; Goshert, Mitchell D.; Fanwick, Phillip E.; Schelter, Eric J.; Walensky, Justin R.; Gagliardi, Laura; Bart, Suzanne C.

2014-10-01

Classically, late transition-metal organometallic compounds promote multielectron processes solely through the change in oxidation state of the metal centre. In contrast, uranium typically undergoes single-electron chemistry. However, using redox-active ligands can engage multielectron reactivity at this metal in analogy to transition metals. Here we show that a redox-flexible pyridine(diimine) ligand can stabilize a series of highly reduced uranium coordination complexes by storing one, two or three electrons in the ligand. These species reduce organoazides easily to form uranium-nitrogen multiple bonds with the release of dinitrogen. The extent of ligand reduction dictates the formation of uranium mono-, bis- and tris(imido) products. Spectroscopic and structural characterization of these compounds supports the idea that electrons are stored in the ligand framework and used in subsequent reactivity. Computational analyses of the uranium imido products probed their molecular and electronic structures, which facilitated a comparison between the bonding in the tris(imido) structure and its tris(oxo) analogue.

Electronic transport properties of intermediately coupled superconductors: PdTe2 and Cu0.04PdTe2

NASA Astrophysics Data System (ADS)

Hooda, M. K.; Yadav, C. S.

2018-01-01

We have investigated the electrical resistivity (1.8-480 K), Seebeck coefficient (2.5-300 K) and thermal conductivity (2.5-300 K) of PdTe2 and 4% Cu intercalated PdTe2 compounds. The electrical resistivity for the compounds shows a Bloch-Gruneisen-type linear temperature (T) dependence for 100 \\text{K}, and Fermi liquid behavior (ρ (T) \\propto T2) for T<50 \\text{K} . Seebeck coefficient data exhibit a strong competition between Normal (N) and Umklapp (U) scattering processes at low T. The low-T, thermal conductivity (κ) of the compounds is strongly dominated by the electronic contribution, and exhibits a rare linear T-dependence below 10 K. However, high-T, κ (T) shows the usual 1/T -dependence, dominated by the U-scattering process. The electron-phonon coupling parameters, estimated from the low-T, specific-heat data and first-principle electronic structure calculations suggest that PdTe2 and Cu0.04PdTe2 are intermediately coupled superconductors.

Composition Formulas of Inorganic Compounds in Terms of Cluster Plus Glue Atom Model.

PubMed

Ma, Yanping; Dong, Dandan; Wu, Aimin; Dong, Chuang

2018-01-16

The present paper attempts to identify the molecule-like structural units in inorganic compounds, by applying the so-called "cluster plus glue atom model". This model, originating from metallic glasses and quasi-crystals, describes any structure in terms of a nearest-neighbor cluster and a few outer-shell glue atoms, expressed in the cluster formula [cluster](glue atoms). Similar to the case for normal molecules where the charge transfer occurs within the molecule to meet the commonly known octet electron rule, the octet state is reached after matching the nearest-neighbor cluster with certain outer-shell glue atoms. These kinds of structural units contain information on local atomic configuration, chemical composition, and electron numbers, just as for normal molecules. It is shown that the formulas of typical inorganic compounds, such as fluorides, oxides, and nitrides, satisfy a similar octet electron rule, with the total number of valence electrons per unit formula being multiples of eight.

NASA Parts Selection List (NPSL) WWW Site http://nepp.nasa.gov/npsl

NASA Technical Reports Server (NTRS)

Brusse, Jay

2000-01-01

The NASA Parts Selection List (NPSL) is an on-line resource for electronic parts selection tailored for use by spaceflight projects. The NPSL provides a list of commonly used electronic parts that have a history of satisfactory use in spaceflight applications. The objective of this www site is to provide NASA projects, contractors, university experimenters, et al with an easy to use resource that provides a baseline of electronic parts from which designers are encouraged to select. The NPSL is an ongoing resource produced by Code 562 in support of the NASA HQ funded NASA Electronic Parts and Packaging (NEPP) Program. The NPSL is produced as an electronic format deliverable made available via the referenced www site administered by Code 562. The NPSL does not provide information pertaining to patented or proprietary information. All of the information contained in the NPSL is available through various other public domain resources such as US Military procurement specifications for electronic parts, NASA GSFC's Preferred Parts List (PPL-21), and NASA's Standard Parts List (MIL-STD975).

The Effects of Molecular Properties on Ready Biodegradation of Aromatic Compounds in the OECD 301B CO2 Evolution Test.

PubMed

He, Mei; Mei, Cheng-Fang; Sun, Guo-Ping; Li, Hai-Bei; Liu, Lei; Xu, Mei-Ying

2016-07-01

Ready biodegradation is the primary biodegradability of a compound, which is used for discriminating whether a compound could be rapidly and readily biodegraded in the natural ecosystems in a short period and has been applied extensively in the environmental risk assessment of many chemicals. In this study, the effects of 24 molecular properties (including 2 physicochemical parameters, 10 geometrical parameters, 6 topological parameters, and 6 electronic parameters) on the ready biodegradation of 24 kinds of synthetic aromatic compounds were investigated using the OECD 301B CO2 Evolution test. The relationship between molecular properties and ready biodegradation of these aromatic compounds varied with molecular properties. A significant inverse correlation was found for the topological parameter TD, five geometrical parameters (Rad, CAA, CMA, CSEV, and N c), and the physicochemical parameter K ow, and a positive correlation for two topological parameters TC and TVC, whereas no significant correlation was observed for any of the electronic parameters. Based on the correlations between molecular properties and ready biodegradation of these aromatic compounds, the importance of molecular properties was demonstrated as follows: geometrical properties > topological properties > physicochemical properties > electronic properties. Our study first demonstrated the effects of molecular properties on ready biodegradation by a number of experiment data under the same experimental conditions, which should be taken into account to better guide the ready biodegradation tests and understand the mechanisms of the ready biodegradation of aromatic compounds.

Comparison and Analysis of Toxcast Data with In Vivo Data for Food-Relevant Compounds Using The Risk21 Approach

EPA Science Inventory

The ToxCast program has generated a great wealth of in vitro high throughput screening (HTS) data on a large number of compounds, providing a unique resource of information on the bioactivity of these compounds. However, analysis of these data are ongoing, and interpretation and ...

Mediagraphy: Print and Nonprint Resources.

ERIC Educational Resources Information Center

Educational Media and Technology Yearbook, 1998

1998-01-01

Lists educational media-related journals, books, ERIC documents, journal articles, and nonprint resources classified by Artificial Intelligence, Robotics, Electronic Performance Support Systems; Computer-Assisted Instruction; Distance Education; Educational Research; Educational Technology; Electronic Publishing; Information Science and…

Redox chromophore compounds and electrodes of metal containing substituted bipyridines

DOEpatents

Elliott, Cecil M.; Redepenning, Jody G.

1986-01-01

Chromophoric compounds, each having a wide range of distinct color changes in response to changes in the oxidation states thereof, are provided in the form of polymerizable monomers, and polymers thereof, of certain metal containing, and electron group substituted, 2,2'-bipyridine compounds.

Microstructure and tribological properties of TiAg intermetallic compound coating

NASA Astrophysics Data System (ADS)

Guo, Chun; Chen, Jianmin; Zhou, Jiansong; Zhao, Jierong; Wang, Linqian; Yu, Youjun; Zhou, Huidi

2011-10-01

TiAg intermetallic compound coating has been in situ synthesized successfully on pure Ti substrate by laser cladding using Ag powder as the precursor. It has been found that the prepared coating mainly comprised TiAg and Ti phases. The high resolution transmission electron microscopy results further conform the existence of TiAg intermetallic compound in the prepared coating. The magnified high resolution transmission electron microscopy images shown that the laser cladding coating contains TiAg nanocrystalline with the size of about 4 nm. Tribological properties of the prepared TiAg intermetallic compound coating were systematically evaluated. It was found that the friction coefficient and wear rate was closely related to the normal load and sliding speed, i.e., the friction coefficient of the prepared TiAg intermetallic compound coating decreased with increasing normal load and sliding speed. The wear rate of the TiAg intermetallic compound coating decreased rapidly with increasing sliding speed, while the wear rate increased as the normal load increased.

Freely Accessible Chemical Database Resources of Compounds for in Silico Drug Discovery.

PubMed

Yang, JingFang; Wang, Di; Jia, Chenyang; Wang, Mengyao; Hao, GeFei; Yang, GuangFu

2018-05-07

In silico drug discovery has been proved to be a solidly established key component in early drug discovery. However, this task is hampered by the limitation of quantity and quality of compound databases for screening. In order to overcome these obstacles, freely accessible database resources of compounds have bloomed in recent years. Nevertheless, how to choose appropriate tools to treat these freely accessible databases are crucial. To the best of our knowledge, this is the first systematic review on this issue. The existed advantages and drawbacks of chemical databases were analyzed and summarized based on the collected six categories of freely accessible chemical databases from literature in this review. Suggestions on how and in which conditions the usage of these databases could be reasonable were provided. Tools and procedures for building 3D structure chemical libraries were also introduced. In this review, we described the freely accessible chemical database resources for in silico drug discovery. In particular, the chemical information for building chemical database appears as attractive resources for drug design to alleviate experimental pressure. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Study of photoirradiation for YBa 2Cu 3O 6+ x compounds and the electron structure by positron experiment

NASA Astrophysics Data System (ADS)

Guosheng, Cheng; Jiaxiang, Shang; Xigui, Li; xianqi, Dai; Xizhong, Wang; Jincang, Zhang

1997-08-01

We present positron lifetime data of YBa 2Cu 3O 6+ x (x=0.92, 0.43) compounds for different photo-irradiation time. It is given that change of the local electron density and vacancy concentration with photoirradiation time. It is found that there is transform at the electronic structure of CuO chains. We also have discussed the effect of photoirradiations time on the electronic structure of YBa 2Cu 3O 6+ x systems and their charge reservoir layer and CuO 2 plane conduction.layer. The positron experimental results support the model of photoinduced oxygen-diffusion mechanism.

TiO2-V2O5 nanocomposites as alternative energy storage substances for photocatalysts.

PubMed

Ngaotrakanwiwat, Pailin; Meeyoo, Vissanu

2012-01-01

TiO2-V2O5 was prepared and evaluated as an energy storage material for photocatalysts with high capacity and initial charging rate. The compound was successfully obtained by sol-gel technique and effects of compound composition and calcination temperature on the energy storage ability were investigated. The synthesized compounds were characterized by means of X-ray powder diffraction (XRD), scanning electron microscopy equipped with energy-dispersive X-ray analysis (SEM-EDX) and transmission electron microscopy (TEM). The results reveals that the compound of Ti:V molar ratio equal to 1:0.11 calcined at 550 degrees C exhibited superior energy storage ability than parent substances and 1.7-times higher capacity and 2.3-times higher initial charging rate compared to WO3, indicating that the compound is a remarkable alternative to conventional energy storage substances.

Cytotoxic 2',5'-dihydroxychalcones with unexpected antiangiogenic activity.

PubMed

Nam, Nguyen-Hai; Kim, Yong; You, Young-Jae; Hong, Dong-Ho; Kim, Hwan-Mook; Ahn, Byung-Zun

2003-02-01

A series of 2',5'-dihydroxychalcones were synthesized and evaluated for cytotoxicity against tumor cell lines and human umbilical venous endothelial cells (HUVEC). It was found that chalcones with electron-withdrawing substituents on the B ring exhibited potent cytotoxicity against a variety of tumor cell lines while compounds with electron-releasing groups were less potent in general. Those compounds with B ring replaced by extended or heteroaromatic rings exhibited significant bioactivity. Several compounds were shown to have marked cytotoxic selectivity towards HUVECs. Especially, among the synthesized compounds, 2-chloro-2',5'-dihydroxychalcone (2-3) showed the highest selectivity index up to 66 in comparison to HCT116 cells. This compound also exhibited strong inhibitory effects on the HUVEC tube formation in an in vitro model. When administered into BDF1 mice bearing Lewis lung carcinoma cells at 50 mg kg(-1) day(-1), 2-3 was found to inhibit the growth of tumor mass by 60.5%.

Anti-inflammatory Flavanones and Flavanols from the Roots of Pongamia pinnata.

PubMed

Wen, Ran; Lv, Haining; Jiang, Yong; Tu, Pengfei

2018-05-18

A phytochemical study of the roots of Pongamia pinnata afforded 29 flavanones and flavanols, including 7 previously undescribed compounds. The structures of the isolated compounds were determined by 1D and 2D NMR and mass spectroscopy data. The absolute configurations of the compounds were assigned via analysis of the specific rotations and electronic circular dichroism spectra, application of Mosher's method, and by comparing the calculated and experimental electronic circular dichroism spectra. The isolates were evaluated for their inhibitory effects on nitric oxide production in lipopolysaccharide-stimulated BV-2 microglial cells. All of the isolated compounds exhibited inhibitory effects against nitric oxide production, and most of them showed obvious anti-inflammatory activities (IC 50 < 20 µM), among which 26: was the most active compound with an IC 50 of 9.6 µM. Georg Thieme Verlag KG Stuttgart · New York.

One Way to Design a Valence-Skip Compound.

PubMed

Hase, I; Yanagisawa, T; Kawashima, K

2017-12-01

Valence-skip compound is a good candidate with high T c and low anisotropy because it has a large attractive interaction at the site of valence-skip atom. However, it is not easy to synthesize such compound because of (i) the instability of the skipping valence state, (ii) the competing charge order, and (iii) that formal valence may not be true in some compounds. In the present study, we show several examples of the valence-skip compounds and discuss how we can design them by first principles calculations. Furthermore, we calculated the electronic structure of a promising candidate of valence skipping compound RbTlCl 3 from first principles. We confirmed that the charge-density wave (CDW) is formed in this compound, and the Tl atoms in two crystallographic different sites take the valence Tl 1+ and Tl 3+ . Structure optimization study reveals that this CDW is stable at the ambient pressure, while this CDW gap can be collapsed when we apply pressure with several gigapascals. In this metallic phase, we can expect a large charge fluctuation and a large electron-phonon interaction.

Carbonyl compounds generated from electronic cigarettes.

PubMed

Bekki, Kanae; Uchiyama, Shigehisa; Ohta, Kazushi; Inaba, Yohei; Nakagome, Hideki; Kunugita, Naoki

2014-10-28

Electronic cigarettes (e-cigarettes) are advertised as being safer than tobacco cigarettes products as the chemical compounds inhaled from e-cigarettes are believed to be fewer and less toxic than those from tobacco cigarettes. Therefore, continuous careful monitoring and risk management of e-cigarettes should be implemented, with the aim of protecting and promoting public health worldwide. Moreover, basic scientific data are required for the regulation of e-cigarette. To date, there have been reports of many hazardous chemical compounds generated from e-cigarettes, particularly carbonyl compounds such as formaldehyde, acetaldehyde, acrolein, and glyoxal, which are often found in e-cigarette aerosols. These carbonyl compounds are incidentally generated by the oxidation of e-liquid (liquid in e-cigarette; glycerol and glycols) when the liquid comes in contact with the heated nichrome wire. The compositions and concentrations of these compounds vary depending on the type of e-liquid and the battery voltage. In some cases, extremely high concentrations of these carbonyl compounds are generated, and may contribute to various health effects. Suppliers, risk management organizations, and users of e-cigarettes should be aware of this phenomenon.

Electronic and optical properties of the LiCdX (X = N, P, As and Sb) filled-tetrahedral compounds with the Tran–Blaha modified Becke–Johnson density functional

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr; Bin-Omran, S.; Department of Physics, Faculty of Science & Humanitarian Studies, Salman Bin Abdalaziz University, Alkharj 11942

Highlights: • Electronic and optical properties of the LiCdX compounds have been predicted. • Tran–Blaha-modified Becke–Johnson functional significantly improves the band gap. • We predict a direct band gap in all of the considered LiCdX compounds. • Origin of the peaks in the optical spectra is determined. - Abstract: The structural, electronic and optical properties of the LiCdN, LiCdP, LiCdAs and LiCdSb filled-tetrahedral compounds have been explored from first-principles. The calculated structural parameters are consistent with the available experimental results. Since DFT with the common LDA and GGA underestimates the band gap, we use a new developed functional able tomore » accurately describe the electronic structure of semiconductors, namely the Tran–Blaha-modified Becke–Johnson potential. The four investigated compounds demonstrate semiconducting behavior with direct band gap ranging from about 0.32 to 1.65 eV. The charge-carrier effective masses are evaluated at the topmost valence band and at the bottommost conduction band. The evolution of the value and nature of the energy band gap under pressure effect is also investigated. The frequency-dependent complex dielectric function and some macroscopic optical constants are estimated. The microscopic origins of the structures in the optical spectra are determined in terms of the calculated energy band structures.« less

Relevance of 4f-3d exchange to finite-temperature magnetism of rare-earth permanent magnets: An ab-initio-based spin model approach for NdFe{sub 12}N

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matsumoto, Munehisa; Akai, Hisazumi; Doi, Shotaro

2016-06-07

A classical spin model derived ab initio for rare-earth-based permanent magnet compounds is presented. Our target compound, NdFe{sub 12}N, is a material that goes beyond today's champion magnet compound Nd{sub 2}Fe{sub 14}B in its intrinsic magnetic properties with a simpler crystal structure. Calculated temperature dependence of the magnetization and the anisotropy field agrees with the latest experimental results in the leading order. Having put the realistic observables under our numerical control, we propose that engineering 5d-electron-mediated indirect exchange coupling between 4f-electrons in Nd and 3d-electrons from Fe would most critically help enhance the material's utility over the operation-temperature range.

Video Killed the Radio Star: Language Students' Use of Electronic Resources-Reading or Viewing?

ERIC Educational Resources Information Center

Kiliçkaya, Ferit

2016-01-01

The current study aimed to investigate language students' use of print and electronic resources for their research papers required in research techniques class, focusing on which reading strategies they used while reading these resources. The participants of the study were 90 sophomore students enrolled in the research techniques class offered at…

Managing Selection for Electronic Resources: Kent State University Develops a New System to Automate Selection

ERIC Educational Resources Information Center

Downey, Kay

2012-01-01

Kent State University has developed a centralized system that manages the communication and work related to the review and selection of commercially available electronic resources. It is an automated system that tracks the review process, provides selectors with price and trial information, and compiles reviewers' feedback about the resource. It…

Electron Impact Ionization: A New Parameterization for 100 eV to 1 MeV Electrons

NASA Technical Reports Server (NTRS)

Fang, Xiaohua; Randall, Cora E.; Lummerzheim, Dirk; Solomon, Stanley C.; Mills, Michael J.; Marsh, Daniel; Jackman, Charles H.; Wang, Wenbin; Lu, Gang

2008-01-01

Low, medium and high energy electrons can penetrate to the thermosphere (90-400 km; 55-240 miles) and mesosphere (50-90 km; 30-55 miles). These precipitating electrons ionize that region of the atmosphere, creating positively charged atoms and molecules and knocking off other negatively charged electrons. The precipitating electrons also create nitrogen-containing compounds along with other constituents. Since the electron precipitation amounts change within minutes, it is necessary to have a rapid method of computing the ionization and production of nitrogen-containing compounds for inclusion in computationally-demanding global models. A new methodology has been developed, which has parameterized a more detailed model computation of the ionizing impact of precipitating electrons over the very large range of 100 eV up to 1,000,000 eV. This new parameterization method is more accurate than a previous parameterization scheme, when compared with the more detailed model computation. Global models at the National Center for Atmospheric Research will use this new parameterization method in the near future.

Stability and Elastic, Electronic, and Thermodynamic Properties of Fe2TiSi1- x Sn x Compounds

NASA Astrophysics Data System (ADS)

Jong, Ju-Yong; Yan, Jihong; Zhu, Jingchuan; Kim, Chol-Jin

2017-10-01

We have systematically studied the structural, phase, and mechanical stability and elastic, electronic, and thermodynamic properties of Fe2TiSi1- x Sn x ( x = 0, 0.25, 0.5, 0.75, 1) compounds using first-principles calculations. The structural and phase stability and elastic properties of Fe2TiSi1- x Sn x ( x = 0, 0.25, 0.5, 0.75, 1) indicated that all of the compounds are thermodynamically and mechanically stable. The shear modulus, bulk modulus, Young's modulus, Poisson's ratio, electronic band structure, density of states, Debye temperature, and Grüneisen parameter of all the substituted compounds were studied. The results show that Sn substitution in Fe2TiSi enhances its stability and mechanical and thermoelectric properties. The Fe2TiSi1- x Sn x compounds have narrow bandgap from 0.144 eV and 0.472 eV for Sn substitution from 0 to 1. The calculated band structure and density of states (DOS) of Fe2TiSi1- x Sn x show that the thermoelectric properties can be improved at substituent concentration x of 0.75. The lattice thermal conductivity was significantly decreased in the Sn-substituted compounds, and all the results indicate that Fe2TiSi0.25Sn0.75 could be a new candidate high-performance thermoelectric material.

Expanding the analyte set of the JPL Electronic Nose to include inorganic compounds

NASA Technical Reports Server (NTRS)

Ryan, M. A.; Homer, M. L.; Zhou, H.; Mannat, K.; Manfreda, A.; Kisor, A.; Shevade, A.; Yen, S. P. S.

2005-01-01

An array-based sensing system based on 32 polymer/carbon composite conductometric sensors is under development at JPL. Until the present phase of development, the analyte set has focuses on organic compounds and a few selected inorganic compounds, notably ammonia and hydrazine.

The electronic nose as a rapid sensor for volatile compounds in treated domestic wastewater.

PubMed

Dewettinck, T; Van Hege, K; Verstraete, W

2001-07-01

An electronic nose consisting of 12 metal oxide sensors was used to monitor volatile compounds in effluent of a domestic wastewater treatment plant. Effluent and reference (deionized water) samples were heated to 60 and 90 degrees C to promote the volatilization and to increase the sensitivity. An effluent measuring campaign of 12 weeks was conducted and the repeatability and reproducibility of the procedure and the apparatus were determined. Processing the obtained fingerprints with principal component analysis (PCA) allowed interpretation and differentiation of the samples in terms of origin and quality, relative to the reference. To minimize the variance due to sensitivity fluctuations of the apparatus and to detect effluents with deviating qualities, two new concepts were defined, i.e. the relative sensorial odour perception (in short: rSOP) and the relative fingerprint. Correlations between the relative overall electronic nose output, expressed as rSOP, and selected routine parameters were weak except for the parameter "volatile suspended solids" (VSS), indicating adsorption of volatile organic compounds (VOCs) onto the organic particles. The results clearly demonstrate the possibility to use the electronic nose as a rapid alarm generator towards volatile compounds, e.g. in specific advanced treatment processes to produce reclaimed water from effluent of the domestic wastewater treatment plant under scrutiny.

Lattice constant changes leading to significant changes of the spin-gapless features and physical nature in a inverse Heusler compound Zr2MnGa

NASA Astrophysics Data System (ADS)

Wang, Xiaotian; Cheng, Zhenxiang; Khenata, Rabah; Wu, Yang; Wang, Liying; Liu, Guodong

2017-12-01

The spin-gapless semiconductors with parabolic energy dispersions [1-3] have been recently proposed as a new class of materials for potential applications in spintronic devices. In this work, according to the Slater-Pauling rule, we report the fully-compensated ferrimagnetic (FCF) behavior and spin-gapless semiconducting (SGS) properties for a new inverse Heusler compound Zr2MnGa by means of the plane-wave pseudo-potential method based on density functional theory. With the help of GGA-PBE, the electronic structures and the magnetism of Zr2MnGa compound at its equilibrium and strained lattice constants are systematically studied. The calculated results show that the Zr2MnGa is a new SGS at its equilibrium lattice constant: there is an energy gap between the conduction and valence bands for both the majority and minority electrons, while there is no gap between the majority electrons in the valence band and the minority electrons in the conduction band. Remarkably, not only a diverse physical nature transition, but also different types of spin-gapless features can be observed with the change of the lattice constants. Our calculated results of Zr2MnGa compound indicate that this material has great application potential in spintronic devices.

Tuning of electronic band gaps and optoelectronic properties of binary strontium chalcogenides by means of doping of magnesium atom(s)- a first principles based theoretical initiative with mBJ, B3LYP and WC-GGA functionals

NASA Astrophysics Data System (ADS)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

First principle based theoretical initiative is taken to tune the optoelectronic properties of binary strontium chalcogenide semiconductors by doping magnesium atom(s) into their rock-salt unit cells at specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and such tuning is established by studying structural, electronic and optical properties of designed binary compounds and ternary alloys employing WC-GGA, B3LYP and mBJ exchange-correlation functionals. Band structure of each compound is constructed and respective band gaps under all the potential schemes are measured. The band gap bowing and its microscopic origin are calculated using quadratic fit and Zunger's approach, respectively. The atomic and orbital origins of electronic states in the band structure of any compound are explored from its density of states. The nature of chemical bonds between the constituent atoms in each compound is explored from the valence electron density contour plots. Optical properties of any specimen are explored from the computed spectra of its dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity optical absorption and energy loss function. Several calculated results are compared with available experimental and earlier theoretical data.

Dual passivation of intrinsic defects at the compound semiconductor/oxide interface using an oxidant and a reductant.

PubMed

Kent, Tyler; Chagarov, Evgeniy; Edmonds, Mary; Droopad, Ravi; Kummel, Andrew C

2015-05-26

Studies have shown that metal oxide semiconductor field-effect transistors fabricated utilizing compound semiconductors as the channel are limited in their electrical performance. This is attributed to imperfections at the semiconductor/oxide interface which cause electronic trap states, resulting in inefficient modulation of the Fermi level. The physical origin of these states is still debated mainly because of the difficulty in assigning a particular electronic state to a specific physical defect. To gain insight into the exact source of the electronic trap states, density functional theory was employed to model the intrinsic physical defects on the InGaAs (2 × 4) surface and to model the effective passivation of these defects by utilizing both an oxidant and a reductant to eliminate metallic bonds and dangling-bond-induced strain at the interface. Scanning tunneling microscopy and spectroscopy were employed to experimentally determine the physical and electronic defects and to verify the effectiveness of dual passivation with an oxidant and a reductant. While subsurface chemisorption of oxidants on compound semiconductor substrates can be detrimental, it has been shown theoretically and experimentally that oxidants are critical to removing metallic defects at oxide/compound semiconductor interfaces present in nanoscale channels, oxides, and other nanostructures.

Connecting Print and Electronic Titles: An Integrated Approach at the University of Nebraska-Lincoln

ERIC Educational Resources Information Center

Wolfe, Judith; Konecky, Joan Latta; Boden, Dana W. R.

2011-01-01

Libraries make heavy investments in electronic resources, with many of these resources reflecting title changes, bundled subsets, or content changes of formerly print material. These changes can distance the electronic format from its print origins, creating discovery and access issues. A task force was formed to explore the enhancement of catalog…

Library Instruction in the Electronic Library: The University of Arizona's Electronic Library Education Centers.

ERIC Educational Resources Information Center

Glogoff, Stuart

1995-01-01

Discusses two Electronic Library Education Centers (ELECs) created at the University of Arizona to improve library instruction in the use of online resources. Examines costs of developing ELECs; technical changes experienced; and benefits to users and librarians. A sidebar by Abbie J. Basile identifies Internet resources for planning and/or…

Synthesis and fungicidal activity of novel 2,5-disubstituted-1,3,4- thiadiazole derivatives containing 5-phenyl-2-furan

NASA Astrophysics Data System (ADS)

Cui, Zi-Ning; Li, Ya-Sheng; Hu, De-Kun; Tian, Hao; Jiang, Jia-Zhen; Wang, Yuan; Yan, Xiao-Jing

2016-01-01

A series of 2,5-disubstituted-1,3,4-thiadiazoles were synthesized using Lawesson’s reagent by an efficient approach under microwave irradiation in good yields. Their structures were characterized by MS, IR, 1H NMR, 13C NMR, and elemental analysis. Their in vitro and in vivo fungicidal activities revealed that the title compounds exhibited considerable activity against five selected fungi, especially to Phytophthora infestans. In order to illustrate the mechanism of title compounds against P. infestans, scanning electron micrographs (SEM) and transmission electron micrographs (TEM) were applied. The morphological and ultrastructural studies demonstrated that compound I18 led to swelling of hyphae, thickening and proliferating multilayer cell walls, excessive septation and accumulation of dense bodies. The bioassay results indicated compound I18 might act on cell wall biosynthesis, and blocked the nutrition transportation and led to cells senescence and death. Meanwhile, compound I18 had broad fungicidal activity against other twenty different kinds of fungi. These results suggested that title compounds were eligible to be development candidates and compound I18 as a promising lead compound was worthy to be further discovery, especially against P. infestans.

Continuing fascination of exploration in natural substances from microorganisms.

PubMed

Takahashi, Yoko

2017-01-01

In the search for novel organic compounds, I think it is of paramount importance not to overlook the pursuit of microorganism diversity and the abilities those microorganisms hold as a resource. In commemoration of Professor Satoshi Ōmura's Nobel Prize in Physiology or Medicine, I will briefly describe the microorganism that produces avermectin and then discuss how innovating isolation methods and pioneering isolation sources have opened the door to numerous new microorganism resources. Furthermore, as exploratory research of substances views the world from many different angles-from biological activity to a compound's physiochemical properties-it is possible to discover a novel compound from a well-known microorganism. Based on this, I will discuss the future prospects of exploratory research.

Correlation between valence electronic structure and magnetic properties in RCo5 (R = rare earth) intermetallic compound

NASA Astrophysics Data System (ADS)

Zhi-Qin, Xue; Yong-Quan, Guo

2016-06-01

The magnetisms of RCo5 (R = rare earth) intermetallics are systematically studied with the empirical electron theory of solids and molecules (EET). The theoretical moments and Curie temperatures agree well with experimental ones. The calculated results show strong correlations between the valence electronic structure and the magnetic properties in RCo5 intermetallic compounds. The moments of RCo5 intermetallics originate mainly from the 3d electrons of Co atoms and 4f electrons of rare earth, and the s electrons also affect the magnetic moments by the hybridization of d and s electrons. It is found that moment of Co atom at 2c site is higher than that at 3g site due to the fact that the bonding effect between R and Co is associated with an electron transformation from 3d electrons into covalence electrons. In the heavy rare-earth-based RCo5 intermetallics, the contribution to magnetic moment originates from the 3d and 4f electrons. The covalence electrons and lattice electrons also affect the Curie temperature, which is proportional to the average moment along the various bonds. Project supported by the National Natural Science Foundation of China (Grant No. 11274110).

Library use and information-seeking behavior of veterinary medical students revisited in the electronic environment.

PubMed

Pelzer, N L; Wiese, W H; Leysen, J M

1998-07-01

Veterinary medical students at Iowa State University were surveyed in January of 1997 to determine their general use of the Veterinary Medical Library and how they sought information in an electronic environment. Comparisons were made between this study and one conducted a decade ago to determine the effect of the growth in electronic resources on student library use and information-seeking behavior. The basic patterns of student activities in the library, resources used to find current information, and resources anticipated for future education needs remained unchanged. The 1997 students used the library most frequently for photocopying, office supplies, and studying coursework; they preferred textbooks and handouts as sources of current information. However, when these students went beyond textbooks and handouts to seek current information, a major shift was seen from the use of print indexes and abstracts in 1987 towards the use of computerized indexes and other electronic resources in 1997. Almost 60% of the students reported using the Internet for locating current information. Overall use of electronic materials was highest among a group of students receiving the problem-based learning method of instruction. Most of the students surveyed in 1997 indicated that electronic resources would have some degree of importance to them for future education needs. The electronic environment has provided new opportunities for information professionals to help prepare future veterinarians, some of whom will be practicing in remote geographical locations, to access the wealth of information and services available on the Internet and Web.

Investigation of thermoelectricity in KScSn half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Acharya, Nikita; Sanyal, Sankar P.

2018-05-01

The electronic and transport properties of KScSn half-Heusler (HH) compound have been investigated using first-principles density functional theory and semi classical Boltzmann transport theory. The electronic band structure and density of states (total and partial) show semiconducting nature of KScSn with band gap 0.48 eV which agree well with previously reported results. The transport coefficient such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity and power factor as a function of chemical potential are evaluated. KScSn has high power factor for p-type doping and is a potential candidate for thermoelectric applications.

Dynamical and electronic properties of rare-earth aluminides

NASA Astrophysics Data System (ADS)

Sharma, Ramesh; Sharma, Yamini

2018-04-01

Rare-earth dialuminides belong to a large family of compounds that stabilize in cubic MgCu2 structure. A large number of these compounds are superconducting, amongst these YAl2, LaAl2 and LuAl2 have been chosen as reference materials for studying 4f-electron systems. In order to understand the role of the RE atoms, we have applied the FPLAPW and PAW methods within the density functional theory (DFT). Our results show that the contribution of RE atoms is dominant in both electronic structure and phonon dispersion. The anomalous behavior of superconducting LaAl2 is well explained from an analysis of the electron localization function (ELF), Bader charge analysis, density of electronic states as well as the dynamical phonon vibrational modes. The interaction of phonon modes contributed by low frequency vibrations of La atoms with the high density La 5d-states at EF in LaAl2 lead to strong electron-phonon coupling.

Observations of compound sawteeth in ion cyclotron resonant heating plasma using ECE imaging on experimental advanced superconducting tokamak

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hussain, Azam; Zhao, Zhenling; Xie, Jinlin, E-mail: jlxie@ustc.edu.cn

The spatial and temporal evolutions of compound sawteeth were directly observed using 2D electron cyclotron emission imaging on experimental advanced superconducting tokamak. The compound sawtooth consists of partial and full collapses. After partial collapse, the hot core survives as only a small amount of heat disperses outwards, whereas in the following full collapse a large amount of heat is released and the hot core dissipates. The presence of two q = 1 surfaces was not observed. Instead, the compound sawtooth occurs mainly at the beginning of an ion cyclotron resonant frequency heating pulse and during the L-H transition phase, which may bemore » related to heat transport suppression caused by a decrease in electron heat diffusivity.« less

Temperature and pressure dependences of Sm valence in intermediate valence compound SmB6

NASA Astrophysics Data System (ADS)

Emi, N.; Mito, T.; Kawamura, N.; Mizumaki, M.; Ishimatsu, N.; Pristáš, G.; Kagayama, T.; Shimizu, K.; Osanai, Y.; Iga, F.

2018-05-01

We report the results of the X-ray absorption spectroscopy (XAS) on the intermediate valence compound SmB6. The XAS measurements were performed near the nonmagnetic-magnetic phase boundary. Mean Sm valence vSm was estimated from absorption spectra, and we found that vSm near the boundary (P ≥ 10 GPa and T ∼ 12 K) is far below a trivalent state with magnetic characteristics. Although the result is markedly different from the cases of pressure induced magnetic orders in Yb and Ce compounds, it is likely that the large deviation from the trivalent state seems to be common in some Sm compounds which possess electronic configuration between 4f5 and 4f6 with multi 4 f electrons.

Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics

DOE PAGES

Isaacs, Eric B.; Wolverton, Chris

2018-02-26

Electronic band structure contains a wealth of information on the electronic properties of a solid and is routinely computed. However, the more difficult problem of designing a solid with a desired band structure is an outstanding challenge. In order to address this inverse band structure design problem, we devise an approach using materials database screening with materials attributes based on the constituent elements, nominal electron count, crystal structure, and thermodynamics. Our strategy is tested in the context of thermoelectric materials, for which a targeted band structure containing both flat and dispersive components with respect to crystal momentum is highly desirable.more » We screen for thermodynamically stable or metastable compounds containing d 8 transition metals coordinated by anions in a square planar geometry in order to mimic the properties of recently identified oxide thermoelectrics with such a band structure. In doing so, we identify 157 compounds out of a total of over half a million candidates. After further screening based on electronic band gap and structural anisotropy, we explicitly compute the band structures for the several of the candidates in order to validate the approach. We successfully find two new oxide systems that achieve the targeted band structure. Electronic transport calculations on these two compounds, Ba 2PdO 3 and La 4PdO 7, confirm promising thermoelectric power factor behavior for the compounds. This methodology is easily adapted to other targeted band structures and should be widely applicable to a variety of design problems.« less

Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Isaacs, Eric B.; Wolverton, Chris

Electronic band structure contains a wealth of information on the electronic properties of a solid and is routinely computed. However, the more difficult problem of designing a solid with a desired band structure is an outstanding challenge. In order to address this inverse band structure design problem, we devise an approach using materials database screening with materials attributes based on the constituent elements, nominal electron count, crystal structure, and thermodynamics. Our strategy is tested in the context of thermoelectric materials, for which a targeted band structure containing both flat and dispersive components with respect to crystal momentum is highly desirable.more » We screen for thermodynamically stable or metastable compounds containing d 8 transition metals coordinated by anions in a square planar geometry in order to mimic the properties of recently identified oxide thermoelectrics with such a band structure. In doing so, we identify 157 compounds out of a total of over half a million candidates. After further screening based on electronic band gap and structural anisotropy, we explicitly compute the band structures for the several of the candidates in order to validate the approach. We successfully find two new oxide systems that achieve the targeted band structure. Electronic transport calculations on these two compounds, Ba 2PdO 3 and La 4PdO 7, confirm promising thermoelectric power factor behavior for the compounds. This methodology is easily adapted to other targeted band structures and should be widely applicable to a variety of design problems.« less

Potential of derived lunar volatiles for life support

NASA Technical Reports Server (NTRS)

Bula, R. J.; Wittenberg, L. J.; Tibbitts, T. W.; Kulcinski, G. L.

1992-01-01

The lunar regolith contains small quantities of solar wind implanted volatile compounds that have vital, basic uses for maintaining life support systems of lunar or space settlements. Recent proposals to utilize the helium-3 isotope (He-3) derived from the lunar regolith as a fuel for fusion reactors would result in the availability of large quantities of other lunar volatile compounds. The quantities obtained would provide the annual life support replacement requirements of 1150 to 23,000 inhabitants per ton of He-3 recovered, depending on the volatile compound. Utilization of the lunar volatile compounds for life support depends on the costs, in terms of materials and energy, associated with their extraction from the lunar regolith as compared to the delivery costs of these compounds from Earth resources. Considering today's conservative estimated transportation costs ($10,000 dollars per kilogram) and regolith mining costs ($5 dollars per ton), the life support replacement requirements could be more economically supplied by recovering the lunar volatile compounds than transporting these materials from Earth resources, even before He-3 will be utilized as a fusion fuel. In addition, availability of lunar volatile compounds could have a significant cost impact on maintaining the life support systems of the space station and a Mars base.

Phase stability and electronic structure of UMo2Al20: A first-principles study

NASA Astrophysics Data System (ADS)

Liu, Peng-Chuang; Xian, Ya-Jiang; Wang, Xin; Zhang, Yu-Ting; Zhang, Peng-Cheng

2017-09-01

In this paper, the phase stability of UMo2Al20 was explored using cluster formula in combination with first-principles calculations. Cluster formula analysis uncovered that the compound was composed of two principal clusters, i.e. [Mo-Al12] and [U-Al16]. The electronic interactions between U, Mo and Al atoms in this compound were discussed using elastic property, Bader charges and energy-resolved local bonding analysis, as well as the electronic interactions between Mo and Al atoms in [Mo-Al12] cluster and between U and Al atoms in [U-Al16] cluster. It revealed that UMo2Al20 satisfied the mechanical stability criterion for cubic system, and exhibited near ionic bonding character with weak bonding directionality. The calculations within both standard DFT and HSE frameworks demonstrated that U and Al atoms acted as an electron donor while Mo atoms acted as electron acceptor. The intrinsic stability of UMo2Al20 mainly stemmed from the bonding states of Mo-Al bonds and Al-Al bonds in [Mo-Al12] cluster. These calculations provide a further insight on the CeCr2Al20-type ternary compounds.

Identification of "Known Unknowns" Utilizing Accurate Mass Data and ChemSpider

NASA Astrophysics Data System (ADS)

Little, James L.; Williams, Antony J.; Pshenichnov, Alexey; Tkachenko, Valery

2012-01-01

In many cases, an unknown to an investigator is actually known in the chemical literature, a reference database, or an internet resource. We refer to these types of compounds as "known unknowns." ChemSpider is a very valuable internet database of known compounds useful in the identification of these types of compounds in commercial, environmental, forensic, and natural product samples. The database contains over 26 million entries from hundreds of data sources and is provided as a free resource to the community. Accurate mass mass spectrometry data is used to query the database by either elemental composition or a monoisotopic mass. Searching by elemental composition is the preferred approach. However, it is often difficult to determine a unique elemental composition for compounds with molecular weights greater than 600 Da. In these cases, searching by the monoisotopic mass is advantageous. In either case, the search results are refined by sorting the number of references associated with each compound in descending order. This raises the most useful candidates to the top of the list for further evaluation. These approaches were shown to be successful in identifying "known unknowns" noted in our laboratory and for compounds of interest to others.

Content of polyphenol compound in mangrove and macroalga extracts

NASA Astrophysics Data System (ADS)

Takarina, N. D.; Patria, M. P.

2017-07-01

Polyphenol or phenolic are compounds containing one or more hydroxyl group of the aromatic ring [1]. These compounds have some activities like antibacterial, antiseptic, and antioxidants. Natural resources like mangrove and macroalga were known containing these compounds. The purpose of the research was to investigate polyphenol content in mangrove and macroalga. Materials used in this research were mangrove (Avicennia sp.) leaves and the whole part of macroalga (Caulerpa racemosa). Samples were dried for 5 days then macerated in order to get an extract. Maceration were done using methanol for 48 hours (first) and 24 hours (second) continously. Polyphenol content was determined using phytochemical screening on both extracts. The quantitative test was carried out to determine catechin and tannin as polyphenol compound. The result showed that catechin was observed in both extracts while tannin in mangrove extract only. According to quantitative test, mangrove has a higher content of catechin and tannin which were 12.37-13.44 % compared to macroalga which was 2.57-4.58 %. Those indicated that both materials can be the source of polyphenol compound with higher content on mangrove. Moreover, according to this result, these resources can be utilized for advanced studies and human needs like medical drug.

Abnormal thermal expansion, multiple transitions, magnetocaloric effect, and electronic structure of Gd{sub 6}Co{sub 4.85}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jiliang; Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716; Zheng, Zhigang

2015-10-07

The structure of known Gd{sub 4}Co{sub 3} compound is re-determined as Gd{sub 6}Co{sub 4.85}, adopting the Gd{sub 6}Co{sub 1.67}Si{sub 3} structure type, which is characterized by two disorder Co sites filling the Gd octahedral and a short Gd-Gd distance within the octahedra. The compound shows uniaxial negative thermal expansion in paramagnetic state, significant negative expansion in ferromagnetic state, and positive expansion below ca. 140 K. It also exhibits large magnetocaloric effect, with an entropy change of −6.4 J kg{sup −1} K{sup −1} at 50 kOe. In the lattice of the compound, Co atoms at different sites show different spin states. It was confirmed by themore » X-ray photoelectron spectra and calculation of electronic structure and shed lights on the abnormal thermal expansion. The stability of such compound and the origin of its magnetism are also discussed based on measured and calculated electronic structures.« less

Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co)

NASA Astrophysics Data System (ADS)

Bhatt, Samir; Ahuja, Ushma; Kumar, Kishor; Heda, N. L.

2018-05-01

We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included.

The Thermochemical Stability of Ionic Noble Gas Compounds.

ERIC Educational Resources Information Center

Purser, Gordon H.

1988-01-01

Presents calculations that suggest stoichiometric, ionic, and noble gas-metal compounds may be stable. Bases calculations on estimated values of electron affinity, anionic radius for the noble gases and for the Born exponents of resulting crystals. Suggests the desirability of experiments designed to prepare compounds containing anionic,…

A comprehensive study of the optoelectronic properties of donor-acceptor based derivatives of 1,3,4-oxadiazole

NASA Astrophysics Data System (ADS)

Joshi, Ankita; Ramachandran, C. N.

2017-07-01

A variety of 1,3,4-oxadiazole derivatives based on electron- donor pyrrole and -acceptor nitro groups are modelled. Various isomers of pyrole-oxadiazole-nitro unit and its dimer linked to substituted and unsubstituted phenyl group are studied using the dispersion corrected density functional theoretical method. The electron density distribution in frontier orbitals of the phenyl-spacer compounds bearing amino and phenylamino groups indicates the possibility of intramolecular charge transfer. The isomers of phenyl-spacer compounds absorb in visible region of electromagnetic spectrum. The compounds show high values of light harvesting efficiency, despite the weak anchoring nature of nitro groups.

An electro-conductive organic coating for scanning electron microscopy (déjà vu)

NASA Astrophysics Data System (ADS)

Burnett, Bryan R.

2014-09-01

An organic compound, originally marketed as an antistatic, can form an extremely thin electro-conductive coating upon drying. A scanning electron microscope (SEM) application for this compound was first explored in the late 1960s. A coating of this compound eliminates the need for carbon or gold coating in some applications. It is well suited for the viewing of fabric samples and associated gunshot residue (GSR) in the SEM and makes it possible to quickly analyze fabric bullet wipe and bore wipe GSR. Fabric samples can also be examined for GSR from intermediate-range shots to estimate muzzle-target distances. Scanning

15 CFR 990.63 - Discounting and compounding.

Code of Federal Regulations, 2010 CFR

2010-01-01

... NATURAL RESOURCE DAMAGE ASSESSMENTS Restoration Implementation Phase § 990.63 Discounting and compounding. (a) Estimated future restoration costs. When determining estimated future costs of implementing a Final Restoration Plan, trustees must discount such future costs back to the date the demand is...

Realizing what's essential: a case study on integrating electronic journal management into a print-centric technical services department.

PubMed

Dollar, Daniel M; Gallagher, John; Glover, Janis; Marone, Regina Kenny; Crooker, Cynthia

2007-04-01

To support migration from print to electronic resources, the Cushing/Whitney Medical Library at Yale University reorganized its Technical Services Department to focus on managing electronic resources. The library hired consultants to help plan the changes and to present recommendations for integrating electronic resource management into every position. The library task force decided to focus initial efforts on the periodical collection. To free staff time to devote to electronic journals, most of the print subscriptions were switched to online only and new workflows were developed for e-journals. Staff learned new responsibilities such as activating e-journals, maintaining accurate holdings information in the online public access catalog and e-journals database ("electronic shelf reading"), updating the link resolver knowledgebase, and troubleshooting. All of the serials team members now spend significant amounts of time managing e-journals. The serials staff now spends its time managing the materials most important to the library's clientele (e-journals and databases). The team's proactive approach to maintenance work and rapid response to reported problems should improve patrons' experiences using e-journals. The library is taking advantage of new technologies such as an electronic resource management system, and library workflows and procedures will continue to evolve as technology changes.

Realizing what's essential: a case study on integrating electronic journal management into a print-centric technicalservices department

PubMed Central

Dollar, Daniel M.; Gallagher, John; Glover, Janis; Marone, Regina Kenny; Crooker, Cynthia

2007-01-01

Objective: To support migration from print to electronic resources, the Cushing/Whitney Medical Library at Yale University reorganized its Technical Services Department to focus on managing electronic resources. Methods: The library hired consultants to help plan the changes and to present recommendations for integrating electronic resource management into every position. The library task force decided to focus initial efforts on the periodical collection. To free staff time to devote to electronic journals, most of the print subscriptions were switched to online only and new workflows were developed for e-journals. Results: Staff learned new responsibilities such as activating e-journals, maintaining accurate holdings information in the online public access catalog and e-journals database (“electronic shelf reading”), updating the link resolver knowledgebase, and troubleshooting. All of the serials team members now spend significant amounts of time managing e-journals. Conclusions: The serials staff now spends its time managing the materials most important to the library's clientele (e-journals and databases). The team's proactive approach to maintenance work and rapid response to reported problems should improve patrons' experiences using e-journals. The library is taking advantage of new technologies such as an electronic resource management system, and library workflows and procedures will continue to evolve as technology changes. PMID:17443247

Microwave remediation of electronic circuitry waste and the resulting gaseous emissions

NASA Astrophysics Data System (ADS)

Schulz, Rebecca L.

The global community has become increasingly dependent on computer and electronic technology. As a result, society is faced with an increasing amount of obsolete equipment and electronic circuitry waste. Electronic waste is generally disposed of in landfills. While convenient, this action causes a substantial loss of finite resources and poses an environmental threat as the circuit board components breakdown and are exposed to the elements. Hazardous compounds such as lead, mercury and cadmium may leach from the circuitry and find their way into the groundwater supply. For this dissertation, a microwave waste remediation system was developed. The system was designed to remove the organic components from a wide variety of electronic circuitry. Upon additional heating of the resulting ash material in an industrial microwave, a glass and metal product can be recovered. Analysis of the metal reveals the presence of precious metals (gold, silver) that can be sold to provide a return on investment. a glass and metal product can be recovered. Analysis of the metal reveals the presence of precious metals (gold, silver) that can be sold to provide a return on investment. Gaseous organic compounds that were generated as a result of organic removal were treated in a microwave off gas system that effectively reduced the concentration of the products emitted by several orders of magnitude, and in some cases completely destroying the waste gas. Upon further heating in an industrial microwave, a glass and metal product were recovered. In order to better understand the effects of processing parameters on the efficiency of the off-gas system, a parametric study was developed. The study tested the microwave system at 3 flow rates (10, 30, and 50 ft 3/min) and three temperatures (400, 700 and 1000°C. In order to test the effects of microwave energy, the experiments were repeated using a conventional furnace. While microwave energy is widely used, the mechanisms of interaction with materials is not well understood. In an effort to better understand how microwaves couple with materials, a newly developed molecular orbital model was investigated. The model proposed an interaction mechanism associated with the development of coupled oscillators upon application of microwave energy. The model was used to model several of the waste gases that appear in the waste stream. Results from experimentation support the data generated thus far.

Incipient class II mixed valency in a plutonium solid-state compound

NASA Astrophysics Data System (ADS)

Cary, Samantha K.; Galley, Shane S.; Marsh, Matthew L.; Hobart, David L.; Baumbach, Ryan E.; Cross, Justin N.; Stritzinger, Jared T.; Polinski, Matthew J.; Maron, Laurent; Albrecht-Schmitt, Thomas E.

2017-09-01

Electron transfer in mixed-valent transition-metal complexes, clusters and materials is ubiquitous in both natural and synthetic systems. The degree to which intervalence charge transfer (IVCT) occurs, dependent on the degree of delocalization, places these within class II or III of the Robin-Day system. In contrast to the d-block, compounds of f-block elements typically exhibit class I behaviour (no IVCT) because of localization of the valence electrons and poor spatial overlap between metal and ligand orbitals. Here, we report experimental and computational evidence for delocalization of 5f electrons in the mixed-valent PuIII/PuIV solid-state compound, Pu3(DPA)5(H2O)2 (DPA = 2,6-pyridinedicarboxylate). The properties of this compound are benchmarked by the pure PuIII and PuIV dipicolinate complexes, [PuIII(DPA)(H2O)4]Br and PuIV(DPA)2(H2O)3·3H2O, as well as by a second mixed-valent compound, PuIII[PuIV(DPA)3H0.5]2, that falls into class I instead. Metal-to-ligand charge transfer is involved in both the formation of Pu3(DPA)5(H2O)2 and in the IVCT.

Electronic cigarette solutions and resultant aerosol profiles.

PubMed

Herrington, Jason S; Myers, Colton

2015-10-30

Electronic cigarettes (e-cigarettes) are growing in popularity exponentially. Despite their ever-growing acceptance, their aerosol has not been fully characterized. The current study focused on evaluating e-cigarette solutions and their resultant aerosol for potential differences. A simple sampling device was developed to draw e-cigarette aerosol into a multi-sorbent thermal desorption (TD) tube, which was then thermally extracted and analyzed via a gas chromatography (GC) mass spectrometry (GC-MS) method. This novel application provided detectable levels of over one hundred fifteen volatile organic compounds (VOCs) and semivolatile organic compounds (SVOCs) from a single 40mL puff. The aerosol profiles from four commercially available e-cigarettes were compared to their respective solution profiles with the same GC-MS method. Solution profiles produced upwards of sixty four unidentified and identified (some only tentatively) constituents and aerosol profiles produced upwards of eighty two compounds. Results demonstrated distinct analyte profiles between liquid and aerosol samples. Most notably, formaldehyde, acetaldehyde, acrolein, and siloxanes were found in the aerosol profiles; however, these compounds were never present in the solutions. These results implicate the aerosolization process in the formation of compounds not found in solutions; have potential implications for human health; and stress the need for an emphasis on electronic cigarette aerosol testing. Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

Selection of Electronic Resources.

ERIC Educational Resources Information Center

Weathers, Barbara

1998-01-01

Discusses the impact of electronic resources on collection development; selection of CD-ROMs, (platform, speed, video and sound, networking capability, installation and maintenance); selection of laser disks; and Internet evaluation (accuracy of content, authority, objectivity, currency, technical characteristics). Lists Web sites for evaluating…

Two-photon or higher-order absorbing optical materials and methods of use

NASA Technical Reports Server (NTRS)

Marder, Seth (Inventor); Perry, Joseph (Inventor)

2012-01-01

Compositions capable of simultaneous two-photon absorption and higher order absorptivities are provided. Compounds having a donor-pi-donor or acceptor-pi-acceptor structure are of particular interest, where the donor is an electron donating group, acceptor is an electron accepting group, and pi is a pi bridge linking the donor and/or acceptor groups. The pi bridge may additionally be substituted with electron donating or withdrawing groups to alter the absorptive wavelength of the structure. Also disclosed are methods of generating an excited state of such compounds through optical stimulation with light using simultaneous absorption of photons of energies individually insufficient to achieve an excited state of the compound, but capable of doing so upon simultaneous absorption of two or more such photons. Applications employing such methods are also provided, including controlled polymerization achieved through focusing of the light source(s) used.

Quantum mechanical and spectroscopic (FT-IR, 13C, 1H NMR and UV) investigations of 2-(5-(4-Chlorophenyl)-3-(pyridin-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole by DFT method

NASA Astrophysics Data System (ADS)

Diwaker

2014-07-01

The electronic, NMR, vibrational, structural properties of a new pyrazoline derivative: 2-(5-(4-Chlorophenyl)-3-(pyridine-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole has been studied using Gaussian 09 software package. Using VEDA 4 program we have reported the PED potential energy distribution of normal mode of vibrations of the title compound. We have also reported the 1H and 13C NMR chemical shifts of the title compound using B3LYP level of theory with 6-311++G(2d,2p) basis set. Using time dependent (TD-DFT) approach electronic properties such as HOMO and LUMO energies, electronic spectrum of the title compound has been studied and reported. NBO analysis and MEP surface mapping has also been calculated and reported using ab initio methods.

Studies on effective atomic numbers, electron densities from mass attenuation coefficients near the K edge in some samarium compounds.

PubMed

Akman, F; Durak, R; Turhan, M F; Kaçal, M R

2015-07-01

The effective atomic numbers and electron densities of some samarium compounds were determined using the experimental total mass attenuation coefficient values near the K edge in the X-ray energy range from 36.847 up to 57.142 keV. The measurements, in the region from 36.847 to 57.142 keV, were done in a transmission geometry utilizing the Kα2, Kα1, Kβ1 and Kβ2 X-rays from different secondary source targets excited by the 59.54 keV gamma-photons from an Am-241 annular source. This paper presents the first measurement of the effective atomic numbers and electron densities for some samarium compounds near the K edge. The results of the study showed that the measured values were in good agreement with the theoretically calculated ones. Copyright © 2015 Elsevier Ltd. All rights reserved.

Theoretical study of thermopower behavior of LaFeO3 compound in high temperature region

NASA Astrophysics Data System (ADS)

Singh, Saurabh; Shastri, Shivprasad S.; Pandey, Sudhir K.

2018-04-01

The electronic structure and thermopower (α) behavior of LaFeO3 compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on G-type anti-ferromagnetic (AFM) configuration gives an energy gap of ˜2 eV, which is very close to the experimentally reported energy gap. The calculated values of effective mass of holes (mh*) in valance band (VB) are found ˜4 times that of the effective mass of electrons (me*) in conduction band (CB). The large effective masses of holes are responsible for the large and positive thermopower exhibited by this compound. The calculated values of α using BoltzTraP code are found to be large and positive in the 300-1200 K temperature range, which is in agreement with the experimentally reported data.

Synthesis, characterization, and photophysical properties of a series of supramolecular mixed-valence compounds.

PubMed

Pfennig, B W; Fritchman, V A; Hayman, K A

2001-01-15

The synthesis and characterization of 10 cyano-bridged trinuclear mixed-valence compounds of the form [(NH3)5M-NC-FeII(CN)4-CN-M'(NH3)5]n+ (M = RuIII, OsIII, CrIII, or PtIV; n = 2, 3, or 4) is reported. The electronic spectra of these supramolecular compounds exhibit a single intervalent (IT) absorption band for each nondegenerate Fe-->M/M' transition. The redox potential of the Fe(II) center is shifted more positive with the addition of each coordinated metal complex, while the redox potentials of the pendant metals vary only slightly from their dinuclear counterparts. As a result, the Fe-->M IT bands are blue-shifted from those in the corresponding dinuclear mixed-valence compounds. The energies of these IT bands show a linear correlation with the ground-state thermodynamic driving force, as predicted by classical electron transfer theory. Estimates of the degree of electronic coupling (Hab) between the metal centers using a theoretical analysis of the IT band shapes indicate that most of these values are similar to those for the corresponding dinuclear species. Notable exceptions occur for the Fe-->M IT transitions in Os-Fe-M (M = Cr or Pt). The enhanced electronic coupling in these two species can be explained as a result of excited state mixing between electron transfer and/or ligand-based charge transfer states and an intensity-borrowing mechanism. Additionally, the possibility of electronic coupling between the remote metal centers in the Ru-Fe-Ru species is discussed in order to explain the observation of two closely spaced redox waves for the degenerate Ru(III) acceptors.

Biodegradation of munitions compounds by a sulfate reducing bacterial enrichment culture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boopathy, R.; Manning, J.

1997-08-01

The degradation of several munitions compounds was studied. The compounds included 2,4,6-trinitrotoluene (TNT), hexahydro-1,3,5-trinitro-1,3,5-triazine, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocine, 2,4,6-trinitrobenzene (TNB), and 2,4-dinitrotoluene. All of the compounds studied were degraded by the sulfate reducing bacterial (SRB) enrichment culture. The SRB culture did not use the munitions compounds as their sole source of carbon. However, all the munitions compounds tested served as the sole source of nitrogen for the SRB culture. Degradation of munitions compounds was achieved by a co-metabolic process. The SRB culture used a variety of carbon sources including pyruvate, ethanol, formate, lactate, and H{sub 2}-CO{sub 2}. The SRB culture was an incompletemore » oxidizer, unable to carry out the terminal oxidation of organic substrates to CO{sub 2} as the sole product, and it did not use acetate or methanol as a carbon source. In addition to serving as nitrogen sources, the munitions compounds also served as electron acceptors in the absence of sulfate. A soil slurry experiment with 5% and 10% munitions compounds-contaminated soil showed that the contaminant TNT was metabolized by the SRB culture in the presence of pyruvate as electron donor. This culture may be useful in decontaminating munitions compounds-contaminated soil and water under anaerobic conditions.« less

Use of poisons information resources and satisfaction with electronic products by Victorian emergency department staff.

PubMed

Luke, Stephen; Fountain, John S; Reith, David M; Braitberg, George; Cruickshank, Jaycen

2014-10-01

ED staff use a range of poisons information resources of varying type and quality. The present study aims to identify those resources utilised in the state of Victoria, Australia, and assess opinion of the most used electronic products. A previously validated self-administered survey was conducted in 15 EDs, with 10 questionnaires sent to each. The survey was then repeated following the provision of a 4-month period of access to Toxinz™, an Internet poisons information product novel to the region. The study was conducted from December 2010 to August 2011. There were 117 (78%) and 48 (32%) responses received from the first and second surveys, respectively, a 55% overall response rate. No statistically significant differences in professional group, numbers of poisoned patients seen or resource type accessed were identified between studies. The electronic resource most used in the first survey was Poisindex® (48.68%) and Toxinz™ (64.1%) in the second. There were statistically significant (P < 0.01) improvements in satisfaction in 26 of 42 questions between surveys, and no decrements. Although the majority of responders possessed mobile devices, less than half used them for poisons information but would do so if a reputable product was available. The order of poisons information sources most utilised was: consultation with a colleague, in-house protocols and electronic resources. There was a significant difference in satisfaction with electronic poisons information resources and a movement away from existing sources when choice was provided. Interest in increased use of mobile solutions was identified. © 2014 Australasian College for Emergency Medicine and Australasian Society for Emergency Medicine.

A Study on Developing Evaluation Criteria for Electronic Resources in Evaluation Indicators of Libraries

ERIC Educational Resources Information Center

Noh, Younghee

2010-01-01

This study aimed to improve the current state of electronic resource evaluation in libraries. While the use of Web DB, e-book, e-journal, and other e-resources such as CD-ROM, DVD, and micro materials is increasing in libraries, their use is not comprehensively factored into the general evaluation of libraries and may diminish the reliability of…

The pharmacokinetics and health benefits of orange peel compounds

USDA-ARS?s Scientific Manuscript database

Orange peel is a resource rich in phenolic antioxidants, including several classes of flavonoids and hydroxycinnamates. These compounds have been extensively studied for their biological actions particularly against chronic diseases in humans. Yet, full development of these materials as new, commerc...

Flavins contained in yeast extract are exploited for anodic electron transfer by Lactococcus lactis.

PubMed

Masuda, Masaki; Freguia, Stefano; Wang, Yung-Fu; Tsujimura, Seiya; Kano, Kenji

2010-06-01

Cyclic voltammograms of yeast extract-containing medium exhibit a clear redox peak around -0.4V vs. Ag|AgCl. Fermentative bacterium Lactococcus lactis was hereby shown to exploit this redox compound for extracellular electron transfer towards a graphite anode using glucose as an electron donor. High performance liquid chromatography revealed that this may be a flavin-type compound. The ability of L. lactis to exploit exogenous flavins for anodic glucose oxidation was confirmed by tests where flavin-type compounds were supplied to the bacterium in well defined media. Based on its mid-point potential, riboflavin can be regarded as a near-optimal mediator for microbially catalyzed anodic electron transfer. Riboflavin derivative flavin mononucleotide (FMN) was also exploited by L. lactis as a redox shuttle, unlike flavin adenine dinucleotide (FAD), possibly due to the absence of a specific transporter for the latter. The use of yeast extract in microbial fuel cell media is herein discouraged based on the related unwanted artificial addition of redox mediators which may distort experimental results. Copyright 2009 Elsevier B.V. All rights reserved.

Decomposition of PCBs in transformer oil using an electron beam accelerator

NASA Astrophysics Data System (ADS)

Jung, In-Ha; Lee, Myun-Joo; Mah, Yoon-Jung

2012-07-01

Decomposition of PCBs in commercially used transformer oil used for more than 30 years has been carried out at normal temperature and pressure without any additives using an electron beam accelerator. The experiments were carried out in two ways: batch and continuous pilot plant with 1.5 MeV of energy, a 50 mA current, and 75 kW of power in a commercial scale accelerator. The electron beam irradiation seemed to transform large molecular weight compounds into lower ones, but the impact was considered too small on the physical properties of oil. Residual concentrations of PCBs after irradiation depend on the absorption dose of the electron beam energy, but aliphatic chloride compounds were produced at higher doses of irradiation. As the results from FT-NMR, chloride ions decomposed from the PCBs are likely to react with aliphatic hydro carbon compounds rather than existing as free radical ions in the transformer oil. Since this is a dry process, treated oil can be used as cutting oil or machine oil for heavy equipment without any additional treatments.

Structural, bonding, and electronic properties of the hexagonal ferroelectric and paraelectric phases of LuMnO{sub 3} compound: A density functional theory study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sousa, A. M.; Coutinho, W. S.; Lima, A. F.

2015-02-21

We have investigated the structural, bonding, and electronic properties of both ferroelectric (FE) and paraelectric (PE) phases of the hexagonal LuMnO{sub 3} compound using calculations based on density functional theory. The structural properties have been determined by employing the generalized gradient approximation with Perdew-Burke-Ernzerhof and Wu-Cohen parameterization. The bonding and electronic properties have been treated by recently developed modified Becke-Johnson exchange potential, which succeeded to open a band gap for both PE and FE phases, in agreement with experimental predictions. The Bader’s topological analysis of electronic density showed that the character of the Lu–O axial bonds changes when the crystalmore » exhibits the PE → FE structural transition. This fact is in agreement with experimental findings. The covalent character of the Lu–O bond significantly increases due to orbital hybridization between the Lu 5d{sub z}{sup 2} and O 2p{sub z}-states. This bonding mechanism causes the ferroelectricity in the hexagonal LuMnO{sub 3} compound.« less

Nanowire Electron Scattering Spectroscopy

NASA Technical Reports Server (NTRS)

Hunt, Brian; Bronikowsky, Michael; Wong, Eric; VonAllmen, Paul; Oyafuso, Fablano

2009-01-01

Nanowire electron scattering spectroscopy (NESS) has been proposed as the basis of a class of ultra-small, ultralow-power sensors that could be used to detect and identify chemical compounds present in extremely small quantities. State-of-the-art nanowire chemical sensors have already been demonstrated to be capable of detecting a variety of compounds in femtomolar quantities. However, to date, chemically specific sensing of molecules using these sensors has required the use of chemically functionalized nanowires with receptors tailored to individual molecules of interest. While potentially effective, this functionalization requires labor-intensive treatment of many nanowires to sense a broad spectrum of molecules. In contrast, NESS would eliminate the need for chemical functionalization of nanowires and would enable the use of the same sensor to detect and identify multiple compounds. NESS is analogous to Raman spectroscopy, the main difference being that in NESS, one would utilize inelastic scattering of electrons instead of photons to determine molecular vibrational energy levels. More specifically, in NESS, one would exploit inelastic scattering of electrons by low-lying vibrational quantum states of molecules attached to a nanowire or nanotube.

Lattice and Valence Electronic Structures of Crystalline Octahedral Molybdenum Halide Clusters-Based Compounds, Cs2[Mo6X14] (X = Cl, Br, I), Studied by Density Functional Theory Calculations.

PubMed

Saito, Norio; Cordier, Stéphane; Lemoine, Pierric; Ohsawa, Takeo; Wada, Yoshiki; Grasset, Fabien; Cross, Jeffrey S; Ohashi, Naoki

2017-06-05

The electronic and crystal structures of Cs 2 [Mo 6 X 14 ] (X = Cl, Br, I) cluster-based compounds were investigated by density functional theory (DFT) simulations and experimental methods such as powder X-ray diffraction, ultraviolet-visible spectroscopy, and X-ray photoemission spectroscopy (XPS). The experimentally determined lattice parameters were in good agreement with theoretically optimized ones, indicating the usefulness of DFT calculations for the structural investigation of these clusters. The calculated band gaps of these compounds reproduced those experimentally determined by UV-vis reflectance within an error of a few tenths of an eV. Core-level XPS and effective charge analyses indicated bonding states of the halogens changed according to their sites. The XPS valence spectra were fairly well reproduced by simulations based on the projected electron density of states weighted with cross sections of Al K α , suggesting that DFT calculations can predict the electronic properties of metal-cluster-based crystals with good accuracy.

Features of the electronic structure of FeTe compounds

NASA Astrophysics Data System (ADS)

Grechnev, G. E.; Lyogenkaya, A. A.; Panfilov, A. S.; Logosha, A. V.; Kotlyar, O. V.; Gnezdilov, V. P.; Makarova, I. P.; Chareev, D. A.; Mitrofanova, E. S.

2015-12-01

A theoretical and experimental study of the electronic structure and nature of the chemical bonds in FeTe compounds in antiferromagnetic (AFM) and paramagnetic phases was carried out. It is established that the nature of the chemical bonds is mainly metallic, and the presence of covalent bonds Fe-Te and Te-Te helps to stabilize the structural distortions of the tetragonal phase of FeTe in the low-temperature region. It is found that the bicollinear AFM structure corresponds to the ground state of the FeTe compound and the calculated value of the magnetic moment MFe = -2.4μB is in good agreement with the data from neutron diffraction measurements. At the same time, the Fermi surface (FS) of the low-temperature AFM phase is radically different from the FS of the paramagnetic FeTe. Reconstructing the FS can lead to a sign change of the Hall coefficient observed in FeTe. The calculation results serve as evidence of the fact that the electronic structures and magnetic properties of FeTe are well-described by the model of itinerant d-electrons and the density functional theory (DFT-GGA).

Electronic Commerce Resource Centers. An Industry--University Partnership.

ERIC Educational Resources Information Center

Gulledge, Thomas R.; Sommer, Rainer; Tarimcilar, M. Murat

1999-01-01

Electronic Commerce Resource Centers focus on transferring emerging technologies to small businesses through university/industry partnerships. Successful implementation hinges on a strategic operating plan, creation of measurable value for customers, investment in customer-targeted training, and measurement of performance outputs. (SK)

Investigation of metal-dithiolate fold angle effects: implications for molybdenum and tungsten enzymes.

PubMed

Joshi, Hemant K; Cooney, J Jon A; Inscore, Frank E; Gruhn, Nadine E; Lichtenberger, Dennis L; Enemark, John H

2003-04-01

Gas-phase photoelectron spectroscopy and density functional theory have been used to investigate the interactions between the sulfur pi-orbitals of arene dithiolates and high-valent transition metals as minimum molecular models of the active site features of pyranopterin MoW enzymes. The compounds (Tp*)MoO(bdt) (compound 1), Cp(2)Mo(bdt) (compound 2), and Cp(2)Ti(bdt) (compound 3) [where Tp* is hydrotris(3,5-dimethyl-1-pyrazolyl)borate, bdt is 1,2-benzenedithiolate, and Cp is eta(5)- cyclopentadienyl] provide access to three different electronic configurations of the metal, formally d(1), d(2), and d(0), respectively. The gas-phase photoelectron spectra show that ionizations from occupied metal and sulfur based valence orbitals are more clearly observed in compounds 2 and 3 than in compound 1. The observed ionization energies and characters compare very well with those calculated by density functional theory. A "dithiolate-folding-effect" involving an interaction of the metal in-plane and sulfur-pi orbitals is proposed to be a factor in the electron transfer reactions that regenerate the active sites of molybdenum and tungsten enzymes.

In silico study toward the identification of new and safe potential inhibitors of photosynthetic electron transport.

PubMed

Ribeiro, Taisa Pereira Piacentini; Manarin, Flávia Giovana; Borges de Melo, Eduardo

2018-05-30

To address the rising global demand for food, it is necessary to search for new herbicides that can control resistant weeds. We performed a 2D-quantitative structure-activity relationship (QSAR) study to predict compounds with photosynthesis-inhibitory activity. A data set of 44 compounds (quinolines and naphthalenes), which are described as photosynthetic electron transport (PET) inhibitors, was used. The obtained model was approved in internal and external validation tests. 2D Similarity-based virtual screening was performed and 64 compounds were selected from the ZINC database. By using the VEGA QSAR software, 48 compounds were shown to have potential toxic effects (mutagenicity and carcinogenicity). Therefore, the model was also tested using a set of 16 molecules obtained by a similarity search of the ZINC database. Six compounds showed good predicted inhibition of PET. The obtained model shows potential utility in the design of new PET inhibitors, and the hit compounds found by virtual screening are novel bicyclic scaffolds of this class. Copyright © 2018 Elsevier Inc. All rights reserved.

Variations in interface compound nucleation for Ti-Al ultrathin films on Si substrates

NASA Astrophysics Data System (ADS)

Han, C. C.; Bené, R. W.

1985-11-01

We have determined the structures of compounds nucleated in a series of sequentially sputtered thin bilayer films of Al and Ti on Si substrates for a range of metal thicknesses and for both (100) and (111) substrates. The compound structures were determined by transmission electron microscopy and diffraction, augmented by Auger electron spectroscopy. An annealing temperature of about 380 °C for 30 min was required to produce compound nucleation. For the Ti/Al/Si(100) system it was found that the phases which were nucleated for samples with 30-min, 380 °C anneals varied from TiAl3 to Ti8Al24 to an unknown compound of tetragonal structure (a=b=5.782 Å, c=6.713 Å) as the Al intermediate layer thickness is changed from 200 to 60 to 40 Å. TiAl3 was the compound nucleated at 380 °C for all other cases. Finally, 410 °C annealing of the Al/Ti/Si(100) samples for 30 min resulted in formation of an apparently Al-altered form of TiSi2.

The Electronic and Electro-Optic Future of III-V Semiconductor Compounds.

DTIC Science & Technology

1978-12-01

An assessment of material development of III-V compounds for electro - optic , microwave and millimeter wave technology is presented. Questions concerning material selection, needs and processing is addressed. (Author)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sawtelle, S.M.

The determination of the electron transfer properties of gold, tin, and titanium compounds using electrochemical and spectroelectrochemical techniques is the focus of this dissertation. The investigations of the gold compounds include the determination of the properties of Au[PR[sub 3

The first-principle study of the electronic, optical and thermoelectric properties of XTiO3 (X = Ca, Sr and Ba) compounds

NASA Astrophysics Data System (ADS)

Mubarak, A. A.

2016-07-01

The FP-LAPW method is utilized to investigate the elastic, optoelectronic and thermoelectric properties of XTiO3 (X = Ca, Sr and Ba) within the GGA. The calculated lattice constants and bulk modulus are found in agreement with previous studies. The present oxide-perovskite compounds are characterized as elastically stable and anisotropic. CaTiO3 and SrTiO3 are categorized as ductile compounds, whereas the BaTiO3 compound is in the critical region between ductile and brittle. The DOS and the band structure calculations reveal indirect (M-Γ) energy bandgap for the present compounds. The hydrostatic pressure increases the energy bandgap and the width of the valence band. The character of the band structure does not change due to this pressure. The optical parameters are calculated in different radiation regions. Beneficial optics applications are predicted as revealed from the optical spectra. The transport properties are applied as a function of the variable temperatures or carrier concentration. It is found that the compounds under study are classified as a p-type semiconductor. The majority charge carriers responsible for conduction in these calculated compounds are holes rather than electrons.

Effects of Ga substitution on the structural and magnetic properties of half metallic Fe2MnSi Heusler compound

NASA Astrophysics Data System (ADS)

Pedro, S. S.; Caraballo Vivas, R. J.; Andrade, V. M.; Cruz, C.; Paixão, L. S.; Contreras, C.; Costa-Soares, T.; Caldeira, L.; Coelho, A. A.; Carvalho, A. Magnus G.; Rocco, D. L.; Reis, M. S.

2015-01-01

The so-called half-metallic magnets have been proposed as good candidates for spintronic applications due to the feature of exhibiting a hundred percent spin polarization at the Fermi level. Such materials follow the Slater-Pauling rule, which relates the magnetic moment with the valence electrons in the system. In this paper, we study the bulk polycrystalline half-metallic Fe2MnSi Heusler compound replacing Si by Ga to determine how the Ga addition changes the magnetic, the structural, and the half-metal properties of this compound. The material does not follow the Slater-Pauling rule, probably due to a minor structural disorder degree in the system, but a linear dependence on the magnetic transition temperature with the valence electron number points to the half-metallic behavior of this compound.

A modification of the Hammett equation for predicting ionisation constants of p-vinyl phenols.

PubMed

Sipilä, Julius; Nurmi, Harri; Kaukonen, Ann Marie; Hirvonen, Jouni; Taskinen, Jyrki; Yli-Kauhaluoma, Jari

2005-01-01

Currently there are several compounds used as drugs or studied as new chemical entities, which have an electron withdrawing group connected to a vinylic double bond in a phenolic or catecholic core structure. These compounds share a common feature--current computational methods utilizing the Hammett type equation for the prediction of ionisation constants fail to give accurate prediction of pK(a)'s for compounds containing the vinylic moiety. The hypothesis was that the effect of electron-withdrawing substituents on the pK(a) of p-vinyl phenols is due to the delocalized electronic structure of these compounds. Thus, this effect should be additive for multiple substituents attached to the vinylic double bond and quantifiable by LFER-based methods. The aim of this study was to produce an improved equation with a reduced tendency to underestimate the effect of the double bond on the ionisation of the phenolic hydroxyl. To this end a set of 19 para-substituted vinyl phenols was used. The ionisation constants were measured potentiometrically, and a training set of 10 compounds was selected to build a regression model (r2 = 0.987 and S.E. = 0.09). The average error with an external test set of six compounds was 0.19 for our model and 1.27 for the ACD-labs 7.0. Thus, we have been able to significantly improve the existing model for prediction of the ionisation constants of substituted p-vinyl phenols.

Role of atomic bonding for compound and glass formation in Ni-Si, Pd-Si, and Ni-B systems

NASA Astrophysics Data System (ADS)

Tanaka, K.; Saito, T.; Suzuki, K.; Hasegawa, R.

1985-11-01

Valence electronic structures of crystalline compounds and glassy alloys of Ni silicides, Pd silicides, and Ni borides are studied by soft-x-ray spectroscopy over wide ranges of Si and B concentrations. The samples prepared include bulk compounds, glassy ribbons, and amorphous sputtered films. Silicon Kβ emissions of Ni and Pd silicides generally consist of a prominent peak fixed at ~=4.5 and ~=5.8 eV below the Fermi level EF, respectively, with a shoulder near EF which grows and shifts toward lower energy with increasing Si concentration. The former is identified as due to Si p-like states forming Si 3p-Ni 3d or Si 3p-Pd 4d bonding states while the latter as due to the corresponding antibonding states. Ni L3 and Pd L3 emissions of these silicides indicate that Ni 3d and Pd 4d states lie between the above two states. These local electronic configurations are consistent with partial-density-of-states (PDOS) calculations performed by Bisi and Calandra. Similar electronic configurations are suggested for Ni borides from B Kα and Ni L3 emissions. Differences of emission spectra between compounds and glasses of similar compositions are rather small, but some enhancement of the contribution of antibonding states to the PDOS near EF is suggested for certain glasses over that of the corresponding compounds. These features are discussed in connection with the compound stability and glass formability.

Investigating electron spin resonance spectroscopy of a spin-½ compound in a home-built spectrometer

NASA Astrophysics Data System (ADS)

Sarkar, Jit; Roy, Subhadip; Singh, Jitendra Kumar; Singh, Sourabh; Chakraborty, Tanmoy; Mitra, Chiranjib

2018-05-01

In this work we report electron spin resonance (ESR) measurements performed on NH4CuPO4.H2O, a Heisenberg spin ½ dimer compound. We carried out the experiments both at room temperature and at 78 K, which are well above the antiferromagnetic ordering temperature of the system where the paramagnetic spins have a dominant role in determining its magnetic behavior. We performed the measurements in a home built custom designed continuous wave electron spin resonance (CW-ESR) spectrometer. By analyzing the experimental data, we were able to quantify the Landé g-factor and the ESR line-width of the sample.

Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

NASA Astrophysics Data System (ADS)

Rai, D. P.; Sandeep; Shankar, A.; Aly, Abeer E.; Patra, P. K.; Thapa, R. K.

2016-10-01

We have investigated the semiconducting and piezoelectric properties of bulk MNiSn (M=Ti, Zr, Hf) type a half-Heusler compound with cubic F-43m symmetry by means of density functional theory (DFT). For electron exchange correlation a generalized gradient approximation (GGA) was used. Special attention was paid to establish a most favourble ground state configuration on magnetic as well as non-magnetic ordering. With fully optimized structure the electronic and ferroelectric calculation was performed. The formation of band gap was discussed on the basis of d-d orbital hybridization. Further we have calculated the spontaneous polarization by means of structural deformation.

Methods of analysis by the U.S. Geological Survey National Water Quality Laboratory; determination of chlorinated pesticides in aquatic tissue by capillary-column gas chromatography with electron-capture detection

USGS Publications Warehouse

Leiker, Thomas J.; Madsen, J.E.; Deacon, J.R.; Foreman, W.T.

1995-01-01

A method for the determination of chlorinated organic compounds in aquatic tissue by dual capillary-column gas chromatography with electron-capture detection is described. Whole-body-fish or corbicula tissue is homogenized, Soxhlet extracted, lipid removed by gel permeation chromatography, and fractionated using alumina/silica adsorption chromatography. The extracts are analyzed by dissimilar capillary-column gas chromatography with electron-capture detection. The method reporting limits are 5 micrograms per kilogram (μg/kg) for chlorinated compounds, 50 μg/kg for polychlorinated biphenyls, and 200 μg/kg for toxaphene.

Positron annihilation studies in solid substituted aromatic compounds

NASA Astrophysics Data System (ADS)

Oliveira, F. C.; Oliveira, A. M.; Donnici, C. L.; Machado, J. C.; Magalhães, W. F.; Windmöller, D.; Fulgêncio, F. H.; Souza, L. R.

2011-04-01

Positronium formation was investigated in benzene and naphthalene compounds with electron donating (sbnd NH2 and sbnd OH) and electron withdrawing (sbnd CN and sbnd NO2) substituents. The results exhibit an increase in the positronium formation yield whenever donating groups are bound to the ring and a decrease with withdrawing groups. These results can be attributed to the π-system electronic density variation in the aromatic ring. The amount of positronium obtained, I3 parameter, has been correlated with the Hammett (σ) and Brown-Okamoto (σp+) constants and adjusted through the modified Hammett equation, which employs the ratio I3/I3ϕ, yielding a satisfactory fit.

Magnetic phase transitions and magnetic structures in RTxX2, RSn1+xGe1-x and RSn2 compounds

NASA Astrophysics Data System (ADS)

Gil, Alina

2018-02-01

The work presents the review of magnetic properties of the RTxX2, RSn1+xGe1-x and RSn2 compounds. The RTxX2 (where R - rare earth, T - 3d-metal, X - p-electron element: Si, Ge, Sn, and 1 ≥ x > 0) and RSn1+xGe1-x compounds (where x ≈ 0.1) crystallize in the orthorhombic crystal structure of CeNiSi2-type and RSn2 compounds crystallize in ZrSi2-type structure. Both structures are described by the space group Cmcm. The RSn1+xGe1-x compounds seem to be interesting due to the replacement of d-metal to p-electron element. The non-stoichiometric CeNiSi2-type of RTxX2 compounds may be regarded as partially filled ZrSi2-type compounds. The transitions from paramagnetic to antiferromagnetic or ferromagnetic states are observed at low temperatures and there are lots of variants of magnetic structures ranging from simple collinear to the sine-modulated structures with commensurate or incommensurate propagation vector. The comparison of magnetic properties of these compounds may help to find answers to questions concerning mechanisms of interaction between the magnetic moments.

A first principles study on newly proposed (Ca/Sr/Ba)Fe2Bi2 compounds with their parent compounds

NASA Astrophysics Data System (ADS)

Sundareswari, M.; Jayalakshmi, D. S.; Viswanathan, E.

2016-02-01

The structural, electronic, bonding and magnetic properties of newly proposed iron-based compounds viz., CaFe2Bi2, SrFe2Bi2, BaFe2Bi2 with their Fermi surface topology are reported here for the first time by means of first principles calculation. All these properties of newly proposed compounds are compared and analysed along with their respective parent compounds namely (Ca,Sr,Ba)Fe2As2.

An analysis of phonon emission as controlled by the combined interaction with the acoustic and piezoelectric phonons in a degenerate III-V compound semiconductor using an approximated Fermi-Dirac distribution at low lattice temperatures

NASA Astrophysics Data System (ADS)

Basu, A.; Das, B.; Middya, T. R.; Bhattacharya, D. P.

2018-03-01

Compound semiconductors being piezoelectric in nature, the intrinsic thermal vibration of the lattice atoms at any temperature gives rise to an additional potential field that perturbs the periodic potential field of the atoms. This is over and above the intrinsic deformation acoustic potential field which is always produced in every material. The scattering of the electrons through the piezoelectric perturbing potential is important in all compound semiconductors, particularly at the low lattice temperatures. Thus, the electrical transport in such materials is principally controlled by the combined interaction of the electrons with the deformation potential acoustic and piezoelectric phonons at low lattice temperatures. The study here, deals with the problem of phonon growth characteristics, considering the combined scattering of the non-equilibrium electrons in compound semiconductors, at low lattice temperatures. Beside degeneracy, other low temperature features, like the inelasticity of the electron-phonon collisions, and the full form of the phonon distribution have been duly considered. The distribution function of the degenerate ensemble of carriers, as given by the heated Fermi-Dirac function, has been approximated by a simplified, well-tested model. The model which has been proposed earlier, makes it much easier to carry out analytically the integrations without usual oversimplified approximations.

Electronic structure, local magnetism, and spin-orbit effects of Ir(IV)-, Ir(V)-, and Ir(VI)-based compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Laguna-Marco, M. A.; Kayser, P.; Alonso, J. A.

2015-06-01

Element- and orbital-selective x-ray absorption and magnetic circular dichroism measurements are carried out to probe the electronic structure and magnetism of Ir 5d electronic states in double perovskite Sr2MIrO6 (M = Mg, Ca, Sc, Ti, Ni, Fe, Zn, In) and La2NiIrO6 compounds. All the studied systems present a significant influence of spin-orbit interactions in the electronic ground state. In addition, we find that the Ir 5d local magnetic moment shows different character depending on the oxidation state despite the net magnetization being similar for all the compounds. Ir carries an orbital contribution comparable to the spin contribution for Ir4+ (5d(5))more » and Ir5+ (5d(4)) oxides, whereas the orbital contribution is quenched for Ir6+ (5d(3)) samples. Incorporation of a magnetic 3d atom allows getting insight into the magnetic coupling between 5d and 3d transition metals. Together with previous susceptibility and neutron diffractionmeasurements, the results indicate that Ir carries a significant local magnetic moment even in samples without a 3d metal. The size of the (small) net magnetization of these compounds is a result of predominant antiferromagnetic interactions between local moments coupled with structural details of each perovskite structure« less

Fluorinated Dodecaphenylporphyrins: Synthetic and Electrochemical Studies Including the First Evidence of Intramolecular Electron Transfer Between an Fe(II) Porphyrin -Anion Radical and an Fe(I) Porphyrin

DOE Office of Scientific and Technical Information (OSTI.GOV)

D'Souza, F.; Forsyth, T.P.; Fukuzumi, S.

1998-10-19

Dodecaphenylporphyrins with varying degrees of fluorination of the peripheral phenyl rings (FXDPPS) were synthesized as model compounds for studying electronic effects in nonplan~ porphyrins, and detailed electrochemical studies of the chloroiron(HI) complexes of these compounds were undertaken. The series of porphyrins, represented as FeDPPCl and as FeFXDPPCl where x = 4, 8 (two isomers), 12, 20,28 or 36, could be reversibly oxidized by two electrons in dichloromethane to give n-cation radicals and n-dications. All of the compounds investigated could also be reduced by three electrons in benzonitrile or pyridine. In benzonitrile, three reversible reductions were observed for the unfluorinated compoundmore » FeDPPC1, whereas the FeFXDPPCl complexes generally exhibited irreversible first and second reductions which were coupled to chemical reactions. The chemical reaction associated with the first reduction involved a loss of the chloride ion after generation of Fe FXDPPC1. The second chemical reaction involved a novel intramolecular electron transfer between the initially generated Fe(H) porphyrin n-anion radical and the final Fe(I) porphyrin reduction product. In pyridine, three reversible one electron reductions were observed with the second reduction affording stable Fe(II) porphyrin o - anion radicals for ail of the complexes investigated.« less

Electronic shell structure in Ga12 icosahedra and the relation to the bulk forms of gallium.

PubMed

Schebarchov, D; Gaston, N

2012-07-28

The electronic structure of known cluster compounds with a cage-like icosahedral Ga(12) centre is studied by first-principles theoretical methods, based on density functional theory. We consider these hollow metalloid nanostructures in the context of the polymorphism of the bulk, and identify a close relation to the α phase of gallium. This previously unrecognised connection is established using the electron localisation function, which reveals the ubiquitous presence of radially-pointing covalent bonds around the Ga(12) centre--analogous to the covalent bonds between buckled deltahedral planes in α-Ga. Furthermore, we find prominent superatom shell structure in these clusters, despite their hollow icosahedral motif and the presence of covalent bonds. The exact nature of the electronic shell structure is contrasted with simple electron shell models based on jellium, and we demonstrate how the interplay between gallium dimerisation, ligand- and crystal-field effects can alter the splitting of the partially filled 1F shell. Finally, in the unique compound where the Ga(12) centre is bridged by six phosphorus ligands, the electronic structure most closely resembles that of δ-Ga and there are no well-defined superatom orbitals. The results of this comprehensive study bring new insights into the nature of chemical bonding in metalloid gallium compounds and the relation to bulk gallium metal, and they may also guide the development of more general models for ligand-protected clusters.

Alkaline earth lead and tin compounds Ae2Pb, Ae2Sn, Ae = Ca, Sr, Ba, as thermoelectric materials

PubMed Central

Parker, David; Singh, David J

2013-01-01

We present a detailed theoretical study of three alkaline earth compounds Ca2Pb, Sr2Pb and Ba2Pb, which have undergone little previous study, calculating electronic band structures and Boltzmann transport and bulk moduli using density functional theory. We also study the corresponding tin compounds Ca2Sn, Sr2Sn and Ba2Sn. We find that these are all narrow band gap semiconductors with an electronic structure favorable for thermoelectric performance, with substantial thermopowers for the lead compounds at temperature ranges from 300 to 800 K. For the lead compounds, we further find very low calculated bulk moduli—roughly half of the values for the lead chalcogenides, suggestive of soft phonons and hence low lattice thermal conductivity. All these facts indicate that these materials merit experimental investigation as potential high performance thermoelectrics. We find good potential for thermoelectric performance in the environmentally friendly stannide materials, particularly at high temperature. PMID:27877610

Chemical Substitution and High Pressure Effects on Superconductors in the LnOBiS$$_2$$ (Ln = La-Nd) System

DOE PAGES

Fang, Yuankan; Wolowiec, Christian T.; Yazici, Duygu; ...

2015-12-14

A large number of compounds which contain BiSmore » $$_2$$ layers exhibit enhanced superconductivity upon electron doping. Much interest and research effort has been focused on BiS$$_2$$-based compounds which provide new opportunities for exploring the nature of superconductivity. Important to the study of BiS2-based superconductors is the relation between structure and superconductivity. By modifying either the superconducting BiS$$_2$$ layers or the blocking layers in these layered compounds, one can effectively tune the lattice parameters, local atomic environment, electronic structure, and other physical properties of these materials. In this article, we will review some of the recent progress on research of the effects of chemical substitution in BiS$$_2$$-based compounds, with special attention given to the compounds in the LnOBiSS$$_2$$ (Ln = La-Nd) system. Strategies which are reported to be essential in optimizing superconductivity of these materials will also be discussed.« less

MTBE and priority contaminant treatment with high energy electron beam injection

NASA Astrophysics Data System (ADS)

Cooper, William J.; Nickelsen, Michael G.; Mezyk, Stephen P.; Leslie, Greg; Tornatore, Paul M.; Hardison, Wayne; Hajali, Paris A.

2002-11-01

A study was conducted to examine the removal of methyl tert-butyl ether (MTBE) and 15 other organic compounds, as well as perchlorate ion, in waters of different quality. The 15 organic compounds consisted of halogenated solvents (chlorination), disinfection by-products, pesticides, and nitrosodimethylamine (NDMA). These studies were conducted using a pilot scale 20 kW mobile electron beam system at Water Factory 21, Orange County, CA where wastewater is treated and re-injected into the ground as a barrier to salt water intrusion. Future applications for this treated water include water reuse. Ground water and treated wastewater, after having gone through a reverse osmosis-polishing step (RO permeate), were used to prepare mixtures of the compounds. Using fundamental radiation chemistry, it was possible to examine the factors effecting removal efficiency of all the compounds as well as MTBE destruction and reaction by-product formation and removal. All of the organic compounds were destroyed in the studies and we also observed the destruction of perchlorate ion in one of the waters.

High pressure and synchrotron radiation studies of solid state electronic instabilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pifer, J.H.; Croft, M.C.

This report discusses Eu and General Valence Instabilities; Ce Problem: L{sub 3} Spectroscopy Emphasis; Bulk Property Emphasis; Transition Metal Compound Electronic Structure; Electronic Structure-Phonon Coupling Studies; High Temperature Superconductivity and Oxide Materials; and Novel Materials Collaboration with Chemistry.

Quaternary Chalcogenide-Based Misfit Nanotubes LnS(Se)-TaS(Se)2 (Ln = La, Ce, Nd, and Ho): Synthesis and Atomic Structural Studies.

PubMed

Lajaunie, Luc; Radovsky, Gal; Tenne, Reshef; Arenal, Raul

2018-01-16

We have synthesized quaternary chalcogenide-based misfit nanotubes LnS(Se)-TaS 2 (Se) (Ln = La, Ce, Nd, and Ho). None of the compounds described here were reported in the literature as a bulk compound. The characterization of these nanotubes, at the atomic level, has been developed via different transmission electron microscopy techniques, including high-resolution scanning transmission electron microscopy, electron diffraction, and electron energy-loss spectroscopy. In particular, quantification at sub-nanometer scale was achieved by acquiring high-quality electron energy-loss spectra at high energy (∼between 1000 and 2500 eV). Remarkably, the sulfur was found to reside primarily in the distorted rocksalt LnS lattice, while the Se is associated with the hexagonal TaSe 2 site. Consequently, these quaternary misfit layered compounds in the form of nanostructures possess a double superstructure of La/Ta and S/Se with the same periodicity. In addition, the interlayer spacing between the layers and the interatomic distances within the layer vary systematically in the nanotubes, showing clear reduction when going from the lightest (La atom) to the heaviest (Ho) atom. Amorphous layers, of different nature, were observed at the surface of the nanotubes. For La-based NTs, the thin external amorphous layer (inferior to 10 nm) can be ascribed to a Se deficiency. Contrarily, for Ho-based NTs, the thick amorphous layer (between 10 and 20 nm) is clearly ascribed to oxidation. All of these findings helped us to understand the atomic structure of these new compounds and nanotubes thereof.

Arylethynyl Substituted 9,lO-Anthraquinones: Tunable Stokes Shifts by Substitution and Solvent Polarity

NASA Technical Reports Server (NTRS)

Yang, Jinhua; Dass, Amala; Rawashdeh, Abdel-Monem M.; Sotiriou-Leventis, Chariklia; Panzner, Matthew J.; Tyson, Daniel S.; Kinder, James D.; Leventis, Nicholas

2004-01-01

2-Arylethynyl- and 2,6- and 2,7-diarylethynyl-substituted 9,lO-anthraquinones were synthesized via Sonogashira coupling reactions of 2-bromo-, 2,6-dibromo-, and 2,7-dibromo-9,10- anthraquinone with para-substituted phenylacetylenes. While the redox properties of those compounds are almost insensitive to substitution, their absorption maxima are linearly related to the Hammett constants with different slopes for electron donors and electron acceptors. ABI compounds are photoluminescent both in solution (quantum yields of emission <= 6 %), and as solids. The emission spectra have the characteristics of charge-transfer bands with large Stokes shifts (100-250 nm). The charge-transfer character of the emitting state is supported by large dipole moment differences between the ground and the excited state as concluded on the basis of molecular modeling and Lippert-Mataga correlations of the Stokes shifts with solvent polarity. Maximum Stokes shifts are attained by both electron-donating and -withdrawing groups. This is explained by a destabilization of the HOMO by electron donors and a stabilization of the LUMO by electron acceptors. X-ray crystallographic analysis of, for example, 2,7-bisphenylethynfl- 9,lO-anthraquinone reveals a monoclinic P21In space group and no indication for pi-overlap that would promote quenching, thus explaining emission from the solid state. Representative reduced forms of the title compounds were isolated as stable acetates of the corresponding dihydrs-9,10- anthraquinones. The emission of these compounds is blue-shifted relative to the parent oxidized forms and is attributed to internal transitions in the dihydro-9,lO-anthraquinone core.

Functionalization of a nanostructured hydroxyapatite with Cu(II) compounds as a pesticide: in situ transmission electron microscopy and environmental scanning electron microscopy observations of treated Vitis vinifera L. leaves.

PubMed

Battiston, Enrico; Salvatici, Maria C; Lavacchi, Alessandro; Gatti, Antonietta; Di Marco, Stefano; Mugnai, Laura

2018-02-19

The present study evaluated a biocompatible material for plant protection with the aim of reducing the amount of active substance applied. We used a synthetic hydroxyapatite (HA) that has been studied extensively as a consequence of its bioactivity and biocompatibility. An aggregation between HA nanoparticles and four Cu(II) compounds applied to Vitis vinifera L. leaves as a pesticide was studied. Formulations were characterized by X-ray diffraction (XRD), dynamic light scattering (DLS) and electron microscopy and applied in planta to verify particle aggregation and efficiency in controlling the pathogen Plasmopara viticola. The XRD patterns showed different crystalline phases dependig on the Cu(II) compound formulated with HA particles, DLS showed that nanostructured particles are stable as aggregates out of the nanometer range and, in all formulations, transmission electron microscopy (TEM) and environmental scanning electron microscopy (ESEM) microscopy showed large aggregates which were partially nanostructured and were recognized as stable in their micrometric dimensions. Such particles did not show phytotoxic effects after their application in planta. A formulation based on HA and a soluble Cu(II) compound showed promising results in the control of the fungal pathogen, confirming the potential role of HA as an innovative delivery system of Cu(II) ions. The present work indicates the possibility of improving the biological activity of a bioactive substance by modifying its structure through an achievable formulation with a biocompatible material. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

Synthesis, characterization and nonlinear optical properties of symmetrically substituted dibenzylideneacetone derivatives

NASA Astrophysics Data System (ADS)

Sunil Kumar Reddy, N.; Badam, Rajashekar; Sattibabu, Romala; Molli, Muralikrishna; Sai Muthukumar, V.; Siva Sankara Sai, S.; Rao, G. Nageswara

2014-11-01

We report here the nonlinear optical (NLO) properties of eight bis-chalcones of D-π-A-π-D type. These dibenzylideneacetone (DBA) derivatives are synthesized by Claisen-Schmidt reaction. The compounds are characterized by UV-vis, FTIR, 1H NMR, 13C NMR, mass spectroscopy and powder XRD. By substituting different groups (electron withdrawing and electron donating) at 'para' and 'meta' positions of the aromatic ring, we observed an enhancement in second harmonic generation with substitution at 'para' position. These compounds have also showed higher two-photon absorption compared to other chalcones reported in literature. These compounds, exhibiting both second and third order NLO effects, are plausible candidate materials in photonic devices.

7 CFR 1466.4 - National priorities.

Code of Federal Regulations, 2010 CFR

2010-01-01

... statutory resource concerns that include soil, water, wildlife, air quality, and related resource concerns..., nitrogen oxides, volatile organic compounds, and ozone precursors and depleters that contribute to air quality impairment violations of National Ambient Air Quality Standards; (4) Reduction in soil erosion and...

7 CFR 1466.4 - National priorities.

Code of Federal Regulations, 2014 CFR

2014-01-01

... statutory resource concerns that include soil, water, wildlife, air quality, and related resource concerns..., nitrogen oxides, volatile organic compounds, and ozone precursors and depleters that contribute to air quality impairment violations of National Ambient Air Quality Standards; (4) Reduction in soil erosion and...

7 CFR 1466.4 - National priorities.

Code of Federal Regulations, 2011 CFR

2011-01-01

... statutory resource concerns that include soil, water, wildlife, air quality, and related resource concerns..., nitrogen oxides, volatile organic compounds, and ozone precursors and depleters that contribute to air quality impairment violations of National Ambient Air Quality Standards; (4) Reduction in soil erosion and...

7 CFR 1466.4 - National priorities.

Code of Federal Regulations, 2013 CFR

2013-01-01

... statutory resource concerns that include soil, water, wildlife, air quality, and related resource concerns..., nitrogen oxides, volatile organic compounds, and ozone precursors and depleters that contribute to air quality impairment violations of National Ambient Air Quality Standards; (4) Reduction in soil erosion and...

7 CFR 1466.4 - National priorities.

Code of Federal Regulations, 2012 CFR

2012-01-01

... statutory resource concerns that include soil, water, wildlife, air quality, and related resource concerns..., nitrogen oxides, volatile organic compounds, and ozone precursors and depleters that contribute to air quality impairment violations of National Ambient Air Quality Standards; (4) Reduction in soil erosion and...

Domestication and defence: Foliar tannins and C/N ratios in cassava and a close wild relative

NASA Astrophysics Data System (ADS)

Mondolot, Laurence; Marlas, Amandine; Barbeau, Damien; Gargadennec, Annick; Pujol, Benoît; McKey, Doyle

2008-09-01

Plant domestication is accompanied by shifts in resource allocation, as a result of farmer selection for genotypes that give high yields in agricultural habitats. Relaxed natural selection for chemical and physical defences in these habitats could facilitate resource allocation to yield. We compared the concentrations of tannins, and C/N ratios, which are often correlated with investment in cell-wall compounds, in leaves of landraces of domesticated cassava ( Manihot esculenta) and a close wild relative in French Guiana. Foliar concentrations of tannins were about 1.9 times higher in the wild relative than in domesticated cassava. Histochemical analyses showed that tannins were present in nearly all palisade and spongy parenchyma cells of the wild taxon, but in only some cells of these tissues in M. esculenta. C/N ratios were also 1.9 times higher in leaves of the wild relative than in those of domesticated cassava. Tannins accounted for only a small proportion of total carbon, and the higher C/N ratio in wild than in domesticated cassava may reflect higher investment in carbon-containing compounds additional to tannins, such as cell-wall compounds. The divergence in these traits between cassava and this close wild relative mirrors a broad pattern observed in wild plant species across habitats varying in resource availability. One explanation for our results is that domestication in cassava may have favoured a shift from a resource conservation strategy to a resource acquisition strategy.

Occurrence of human pharmaceuticals in water resources of the United States: A review

USGS Publications Warehouse

Focazio, M.J.; Kolpin, D.W.; Furlong, E.T.

2004-01-01

The widespread environmental presence of some pharmaceuticals and other organic wastewater compounds has been documented globally (e.g. Buser et al. 1998; Ternes 1998; Stumpf et al.1999; Heberer et al. 2001; Kümmerer 2001; Ternes et al. 2001; Scheytt et al. 2001; Golet et al. 2002; Kolpin et al. 2002; Boyd et al. 2003; Metcalf et al. 2003). Recently, there have been several literature reviews and summary studies of the occurrence, fate, transport, and treatment of targeted human pharmaceuticals in wastewater effluent and associated environmental waters across the globe (e.g. Daughton and Ternes 1999; Sedlak et al. 2000; Suter and Giger 2000; Daughton and Jones-Lepp 2001; Jones et al. 2001; Heberer 2002; and Drewes et al. 2002). The occurrence of pharmaceutical compounds in water resources is explained by their ubiquitous use, excretion of large percentages of the mass consumed, and incomplete removal during wastewater treatment (Stumpf et al.1999). The recent increase in detection of trace concentrations (typically less than a part per billion) of pharmaceuticals in water resources across the globe reflects improvements in laboratory analytical methods (Sedlak et al. 2000) and the associated increases in field surveys. The detection of pharmaceutical compounds in large rivers in Europe and in the North Sea (Buser et al. 1998; Ternes 1998; Stumpf et al. 1999) highlighted the fact that highly soluble, trace organic compounds, such as pharmaceuticals, may escape removal in wastewater treatment, and the mixing and concentration of wastewaters through conventional wastewater treatment processes could provide a means of delivering these chemicals to environmental waters in a manner that would contaminate water resources on a large scale at trace levels (Richardson and Bowron 1985). In the United States, some of the first detections of a limited number of pharmaceutically active compounds or their transformation products were found in waters associated with landfill leachates or sewage effluent (Tabak and Bunch 1970; Garrison et al. 1976; Hignite and Azarnoff 1977; Bouwer et al. 1982; Eckel et al. 1991) decades ago. At the time of these studies, other industrial contaminants were the focus of regulatory and scientific interest; therefore, further studies on the environmental occurrence and transport of pharmaceutical compounds were rare.

A Survey of Electron Impact Cross-Sections for Halogens and Halogen Compounds of Interest to Plasma Processing

NASA Technical Reports Server (NTRS)

Sharma, S. P.; Rao, M. V. V. S.; Arnold, James O. (Technical Monitor)

1998-01-01

Published electron impact cross section data on halogens Cl2, F2, and halogen containing compounds such as Cx Fy, HCl, Cx Cly Fz are reviewed and critically evaluated based on the information provided by various researchers. The present work reports data on electron impact excitation, ionization, dissociation, electron attachment, electron detachment, and photo detachment. Elastic scattering cross sections and data on bulk properties such as diffusion coefficients in various background gases are also evaluated. Since some of the cross sectional data is derived from indirect measurements such as drift velocity, care has been taken to reconcile the differences among the reported data with due attention to the measurement technique. In conclusion, the processes with no or very limited amount of data and questionable set of data are identified and recommendation for further research direction is made.

Food Antioxidants: Chemical Insights at the Molecular Level.

PubMed

Galano, Annia; Mazzone, Gloria; Alvarez-Diduk, Ruslán; Marino, Tiziana; Alvarez-Idaboy, J Raúl; Russo, Nino

2016-01-01

In this review, we briefly summarize the reliability of the density functional theory (DFT)-based methods to accurately predict the main antioxidant properties and the reaction mechanisms involved in the free radical-scavenging reactions of chemical compounds present in food. The analyzed properties are the bond dissociation energies, in particular those involving OH bonds, electron transfer enthalpies, adiabatic ionization potentials, and proton affinities. The reaction mechanisms are hydrogen-atom transfer, proton-coupled electron transfer, radical adduct formation, single electron transfer, sequential electron proton transfer, proton-loss electron transfer, and proton-loss hydrogen-atom transfer. Furthermore, the chelating ability of these compounds and its role in decreasing or inhibiting the oxidative stress induced by Fe(III) and Cu(II) are considered. Comparisons between theoretical and experimental data confirm that modern theoretical tools are not only able to explain controversial experimental facts but also to predict chemical behavior.

Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3

NASA Astrophysics Data System (ADS)

Benmhidi, H.; Rached, H.; Rached, D.; Benkabou, M.

2017-04-01

The aim of this work is to investigate the electronic, mechanical, and transport properties of the fluoroperovskite compound LiBeF3 by first-principles calculations using the full-potential linear muffin-tin orbital method based on density functional theory within the local density approximation. The independent elastic constants and related mechanical properties including the bulk modulus ( B), shear modulus ( G), Young's modulus ( E), and Poisson's ratio ( ν) have been studied, yielding the elastic moduli, shear wave velocities, and Debye temperature. According to the electronic properties, this compound is an indirect-bandgap material, in good agreement with available theoretical data. The electron effective mass, hole effective mass, and energy bandgaps with their volume and pressure dependence are investigated for the first time.

An organoboron compound with a wide absorption spectrum for solar cell applications.

PubMed

Liu, Fangbin; Ding, Zicheng; Liu, Jun; Wang, Lixiang

2017-11-09

Organoboron compounds offer new approaches to tune the electronic structures of π-conjugated molecules. In this work, an electron acceptor (M-BNBP4P-1) is developed by endcapping an organoboron core unit with two strong electron-withdrawing groups. M-BNBP4P-1 exhibits a unique wide absorption spectrum with two strong absorption bands in the long wavelength region (λ max = 771 nm) and the short wavelength region (λ max = 502 nm), which indicate superior sunlight harvesting capability. This is due to its special electronic structure, i.e. a delocalized LUMO and a localized HOMO. Prototype solution-processed organic solar cells based on M-BNBP4P-1 show a power conversion efficiency of 7.06% and a wide photoresponse from 350 nm to 880 nm.

Revolution or Revelation? Acquisitions for the Digital Library

ERIC Educational Resources Information Center

Morris, Kathleen; Larson, Betsy

2006-01-01

Libraries are responding to customer preferences for electronic research materials through the acquisition and management of these products. Electronic resources have significantly different characteristics than print resources when it comes to technical services management. This paper addresses aspects of a corporate research library's evaluation…

Contaminant Removal From Natural Resources

NASA Technical Reports Server (NTRS)

Clausen, Christian A. (Inventor); Quinn, Jacqueline W. (Inventor); Geiger, Cheri L. (Inventor); Reinhart, Debra (Inventor); Fillpek, Laura B. (Inventor); Coon, Christina (Inventor); Devor, Robert (Inventor)

2006-01-01

A zero-valent metal emulsion containing zero-valent metal particles is used to remediate contaminated natural resources, such as groundwater and soil. In a preferred embodiment, the zero-valent metal emulsion removes heavy metals, such as lead (pb), from contaminated natural resources. In another preferred embodiment, the zero-valent metal emulsion is a bimetallic emulsion containing zero-valent metal particles doped with a catalytic metal to remediate halogenated aromatic compounds, such as polychlorinated biphenyls (PCBs), from natural resources.

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

DOE PAGES

Hong, A. J.; Li, L.; He, R.; ...

2016-03-07

The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k codemore » and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.« less

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, A. J.; Li, L.; He, R.

The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k codemore » and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.« less

Pyrolysis and dehalogenation of plastics from waste electrical and electronic equipment (WEEE): a review.

PubMed

Yang, Xiaoning; Sun, Lushi; Xiang, Jun; Hu, Song; Su, Sheng

2013-02-01

Plastics from waste electrical and electronic equipment (WEEE) have been an important environmental problem because these plastics commonly contain toxic halogenated flame retardants which may cause serious environmental pollution, especially the formation of carcinogenic substances polybrominated dibenzo dioxins/furans (PBDD/Fs), during treat process of these plastics. Pyrolysis has been proposed as a viable processing route for recycling the organic compounds in WEEE plastics into fuels and chemical feedstock. However, dehalogenation procedures are also necessary during treat process, because the oils collected in single pyrolysis process may contain numerous halogenated organic compounds, which would detrimentally impact the reuse of these pyrolysis oils. Currently, dehalogenation has become a significant topic in recycling of WEEE plastics by pyrolysis. In order to fulfill the better resource utilization of the WEEE plastics, the compositions, characteristics and dehalogenation methods during the pyrolysis recycling process of WEEE plastics were reviewed in this paper. Dehalogenation and the decomposition or pyrolysis of WEEE plastics can be carried out simultaneously or successively. It could be 'dehalogenating prior to pyrolysing plastics', 'performing dehalogenation and pyrolysis at the same time' or 'pyrolysing plastics first then upgrading pyrolysis oils'. The first strategy essentially is the two-stage pyrolysis with the release of halogen hydrides at low pyrolysis temperature region which is separate from the decomposition of polymer matrixes, thus obtaining halogenated free oil products. The second strategy is the most common method. Zeolite or other type of catalyst can be used in the pyrolysis process for removing organohalogens. The third strategy separate pyrolysis and dehalogenation of WEEE plastics, which can, to some degree, avoid the problem of oil value decline due to the use of catalyst, but obviously, this strategy may increase the cost of whole recycling process. Copyright © 2012 Elsevier Ltd. All rights reserved.

Sensing a Changing Chemical Mixture Using an Electronic Nose

NASA Technical Reports Server (NTRS)

Duong, Tuan; Ryan, Margaret

2008-01-01

A method of using an electronic nose to detect an airborne mixture of known chemical compounds and measure the temporally varying concentrations of the individual compounds is undergoing development. In a typical intended application, the method would be used to monitor the air in an inhabited space (e.g., the interior of a building) for the release of solvents, toxic fumes, and other compounds that are regarded as contaminants. At the present state of development, the method affords a capability for identifying and quantitating one or two compounds that are members of a set of some number (typically of the order of a dozen) known compounds. In principle, the method could be extended to enable monitoring of more than two compounds. An electronic nose consists of an array of sensors, typically made from polymer carbon composites, the electrical resistances of which change upon exposure to a variety of chemicals. By design, each sensor is unique in its responses to these chemicals: some or all of the sensitivities of a given sensor to the various vapors differ from the corresponding sensitivities of other sensors. In general, the responses of the sensors are nonlinear functions of the concentrations of the chemicals. Hence, mathematically, the monitoring problem is to solve the set of time-dependent nonlinear equations for the sensor responses to obtain the time dependent concentrations of individual compounds. In the present developmental method, successive approximations of the solution are generated by a learning algorithm based on independent-component analysis (ICA) an established information theoretic approach for transforming a vector of observed interdependent signals into a set of signals that are as nearly statistically independent as possible.

First-Principles Prediction of Electronic, Magnetic, and Optical Properties of Co2MnAs Full-Heusler Half-Metallic Compound

NASA Astrophysics Data System (ADS)

Bakhshayeshi, A.; Sarmazdeh, M. Majidiyan; Mendi, R. Taghavi; Boochani, A.

2017-04-01

Electronic, magnetic, and optical properties of Co2MnAs full-Heusler compound have been calculated using a first-principles approach with the full-potential linearized augmented plane-wave (FP-LAPW) method and generalized gradient approximation plus U (GGA + U). The results are compared with various properties of Co2Mn Z ( Z = Si, Ge, Al, Ga, Sn) full-Heusler compounds. The results of our calculations show that Co2MnAs is a half-metallic ferromagnetic compound with 100% spin polarization at the Fermi level. The total magnetic moment and half-metallic gap of Co2MnAs compound are found to be 6.00 μ B and 0.43 eV, respectively. It is also predicted that the spin-wave stiffness constant and Curie temperature of Co2MnAs compound are about 3.99 meV nm2 and 1109 K, respectively. The optical results show that the dominant behavior, at energy below 2 eV, is due to interactions of free electrons in the system. Interband optical transitions have been calculated based on the imaginary part of the dielectric function and analysis of critical points in the second energy derivative of the dielectric function. The results show that there is more than one plasmon energy for Co2MnAs compound, with the highest occurring at 25 eV. Also, the refractive index variations and optical reflectivity for radiation at normal incidence are calculated for Co2MnAs. Because of its high magnetic moment, high Curie temperature, and 100% spin polarization at the Fermi level as well as its optical properties, Co2MnAs is a good candidate for use in spintronic components and magnetooptical devices.

The Eighteen-Electron Rule

ERIC Educational Resources Information Center

Mitchell, P. R.; Parish, R. V.

1969-01-01

Discusses the stability of the structures of transition metal complexes (primarily carbonyls and organometallic compounds) having 18 electrons or less in their valence shell. Presents molecular orbital diagrams for various structures involving alpha and pi bonding and describes the conditions under which the 18 electron rule applies. (RR)

78 FR 53029 - Air Quality: Revision to Definition of Volatile Organic Compounds-Exclusion of trans

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-28

... Air Quality: Revision to Definition of Volatile Organic Compounds--Exclusion of trans 1-chloro-3,3,3.... SUMMARY: The EPA is taking final action to revise the regulatory definition of volatile organic compounds..., June 16, 2010), and as a solvent for metals, electronics, and precision cleaning and in adhesives...

Approaching an experimental electron density model of the biologically active trans -epoxysuccinyl amide group-Substituent effects vs. crystal packing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, Ming W.; Stewart, Scott G.; Sobolev, Alexandre N.

The trans-epoxysuccinyl amide group as a biologically active moiety in cysteine protease inhibitors such as loxistatin acid E64c has been used as a benchmark system for theoretical studies of environmental effects on the electron density of small active ingredients in relation to their biological activity. Here, the synthesis and the electronic properties of the smallest possible active site model compound are reported to close the gap between the unknown experimental electron density of trans-epoxysuccinyl amides and the well-known function of related drugs. Intramolecular substituent effects are separated from intermolecular crystal packing effects on the electron density, which allows us tomore » predict the conditions under which an experimental electron density investigation on trans-epoxysuccinyl amides will be possible. In this context, the special importance of the carboxylic acid function in the model compound for both crystal packing and biological activity is revealed through the novel tool of model energy analysis.« less

Lifetime of a Chemically Bound Helium Compound

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Lundell, Jan; Gerber, R. Benny; Kwak, Dochan (Technical Monitor)

2001-01-01

The rare-gas atoms are chemically inert, to an extent unique among all elements. This is due to the stable electronic structure of the atoms. Stable molecules with chemically bound rare-gas atoms are, however, known. A first such compound, XePtF6, W2S prepared in 1962 and since then a range of molecules containing radon, xenon and krypton have been obtained. Most recently, a first stable chemically bound compound of argon was prepared, leaving neon and helium as the only elements for which stable chemically bound molecules are not yet known. Electronic structure calculations predict that a metastable species HHeF exists, but significance of the result depends on the unknown lifetime. Here we report quantum dynamics calculations of the lifetime of HHeF, using accurate interactions computed from electronic structure theory. HHeF is shown to disintegrate by tunneling through energy barriers into He + HF and H + He + F the first channel greatly dominating. The lifetime of HHeF is more than 120 picoseconds, that of DHeF is 14 nanoseconds. The relatively long lifetimes are encouraging for the preparation prospects of this first chemically bound helium compound.

Copper nanoparticles on graphene support: an efficient photocatalyst for coupling of nitroaromatics in visible light.

PubMed

Guo, Xiaoning; Hao, Caihong; Jin, Guoqiang; Zhu, Huai-Yong; Guo, Xiang-Yun

2014-02-10

Copper is a low-cost plasmonic metal. Efficient photocatalysts of copper nanoparticles on graphene support are successfully developed for controllably catalyzing the coupling reactions of aromatic nitro compounds to the corresponding azoxy or azo compounds under visible-light irradiation. The coupling of nitrobenzene produces azoxybenzene with a yield of 90 % at 60 °C, but azobenzene with a yield of 96 % at 90 °C. When irradiated with natural sunlight (mean light intensity of 0.044 W cm(-2) ) at about 35 °C, 70 % of the nitrobenzene is converted and 57 % of the product is azobenzene. The electrons of the copper nanoparticles gain the energy of the incident light through a localized surface plasmon resonance effect and photoexcitation of the bound electrons. The excited energetic electrons at the surface of the copper nanoparticles facilitate the cleavage of the NO bonds in the aromatic nitro compounds. Hence, the catalyzed coupling reaction can proceed under light irradiation and moderate conditions. This study provides a green photocatalytic route for the production of azo compounds and highlights a potential application for graphene. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Recent developments in and perspectives on three-coordinate boron materials: a bright future

PubMed Central

Ji, Lei; Griesbeck, Stefanie

2017-01-01

The empty pz-orbital of a three-coordinate organoboron compound leads to its electron-deficient properties, which make it an excellent π-acceptor in conjugated organic chromophores. The empty p-orbital in such Lewis acids can be attacked by nucleophiles, so bulky groups are often employed to provide air-stable materials. However, many of these can still bind fluoride and cyanide anions leading to applications as anion-selective sensors. One electron reduction generates radical anions. The π-acceptor strength can be easily tuned by varying the organic substituents. Many of these compounds show strong two-photon absorption (TPA) and two-photon excited fluorescence (TPEF) behaviour, which can be applied for e.g. biological imaging. Furthermore, these chromophores can be used as emitters and electron transporters in OLEDs, and examples have recently been found to exhibit efficient thermally activated delayed fluorescence (TADF). The three-coordinate organoboron unit can also be incorporated into polycyclic aromatic hydrocarbons. Such boron-doped compounds exhibit very interesting properties, distinct from their all-carbon analogues. Significant developments have been made in all of these areas in recent years and new applications are rapidly emerging for this class of boron compounds. PMID:28572897

Experimental evidence for importance of Hund's exchange interaction for incoherence of charge carriers in iron-based superconductors

NASA Astrophysics Data System (ADS)

Fink, J.; Rienks, E. D. L.; Thirupathaiah, S.; Nayak, J.; van Roekeghem, A.; Biermann, S.; Wolf, T.; Adelmann, P.; Jeevan, H. S.; Gegenwart, P.; Wurmehl, S.; Felser, C.; Büchner, B.

2017-04-01

Angle-resolved photoemission spectroscopy is used to study the scattering rates of charge carriers from the hole pockets near Γ in the iron-based high-Tc hole-doped superconductors KxBa1 -xFe2As2 , x =0.4 , and KxEu1 -xFe2As2 , x =0.55 , and the electron-doped compound Ba (Fe1-xCox) 2As2 , x =0.075 . The scattering rate for any given band is found to depend linearly on the energy, indicating a non-Fermi-liquid regime. The scattering rates in the hole-doped compound are considerably higher than those in the electron-doped compounds. In the hole-doped systems the scattering rate of the charge carriers of the inner hole pocket is about three times higher than the binding energy, indicating that the spectral weight is heavily incoherent. The strength of the scattering rates and the difference between electron- and hole-doped compounds signals the importance of Hund's exchange coupling for correlation effects in these iron-based high-Tc superconductors. The experimental results are in qualitative agreement with theoretical calculations in the framework of combined density functional dynamical mean-field theory.

The resources of Mars for human settlement

NASA Astrophysics Data System (ADS)

Meyer, T. R.; McKay, C. P.

1989-04-01

Spacecraft exploration of Marshas shown that the essential resources necessary for life support are present on the Martian surface. The key life-support compounds O2, N2, and H2O are available on Mars. The soil could be used as radiation shielding and could provide many useful industrial and construction materials. Compounds with high chemical energy, such as rocket fuels, can be manufactured in-situ on Mars. Solar power, and possibly wind power, are available and practical on Mars. Preliminary engineering studies indicate that fairly autonomous processes can be designed to extract and stockpile Martian consumables.

The resources of Mars for human settlement

NASA Technical Reports Server (NTRS)

Meyer, Thomas R.; Mckay, Christopher P.

1989-01-01

Spacecraft exploration of Marshas shown that the essential resources necessary for life support are present on the Martian surface. The key life-support compounds O2, N2, and H2O are available on Mars. The soil could be used as radiation shielding and could provide many useful industrial and construction materials. Compounds with high chemical energy, such as rocket fuels, can be manufactured in-situ on Mars. Solar power, and possibly wind power, are available and practical on Mars. Preliminary engineering studies indicate that fairly autonomous processes can be designed to extract and stockpile Martian consumables.

Electron-Poor Polar Intermetallics: Complex Structures, Novel Clusters, and Intriguing Bonding with Pronounced Electron Delocalization.

PubMed

Lin, Qisheng; Miller, Gordon J

2018-01-16

Intermetallic compounds represent an extensive pool of candidates for energy related applications stemming from magnetic, electric, optic, caloric, and catalytic properties. The discovery of novel intermetallic compounds can enhance understanding of the chemical principles that govern structural stability and chemical bonding as well as finding new applications. Valence electron-poor polar intermetallics with valence electron concentrations (VECs) between 2.0 and 3.0 e - /atom show a plethora of unprecedented and fascinating structural motifs and bonding features. Therefore, establishing simple structure-bonding-property relationships is especially challenging for this compound class because commonly accepted valence electron counting rules are inappropriate. During our efforts to find quasicrystals and crystalline approximants by valence electron tuning near 2.0 e - /atom, we observed that compositions close to those of quasicrystals are exceptional sources for unprecedented valence electron-poor polar intermetallics, e.g., Ca 4 Au 10 In 3 containing (Au 10 In 3 ) wavy layers, Li 14.7 Mg 36.8 Cu 21.5 Ga 66 adopting a type IV clathrate framework, and Sc 4 Mg x Cu 15-x Ga 7.5 that is incommensurately modulated. In particular, exploratory syntheses of AAu 3 T (A = Ca, Sr, Ba and T = Ge, Sn) phases led to interesting bonding features for Au, such as columns, layers, and lonsdaleite-type tetrahedral frameworks. Overall, the breadth of Au-rich polar intermetallics originates, in part, from significant relativistics effect on the valence electrons of Au, effects which result in greater 6s/5d orbital mixing, a small effective metallic radius, and an enhanced Mulliken electronegativity, all leading to ultimate enhanced binding with nearly all metals including itself. Two other successful strategies to mine electron-poor polar intermetallics include lithiation and "cation-rich" phases. Along these lines, we have studied lithiated Zn-rich compounds in which structural complexity can be realized by small amounts of Li replacing Zn atoms in the parent binary compounds CaZn 2 , CaZn 3 , and CaZn 5 ; their phase formation and bonding schemes can be rationalized by Fermi surface-Brillouin zone interactions between nearly free-electron states. "Cation-rich", electron-poor polar intermetallics have emerged using rare earth metals as the electropositive ("cationic") component together metal/metalloid clusters that mimic the backbones of aromatic hydrocarbon molecules, which give evidence of extensive electronic delocalization and multicenter bonding. Thus, we can identify three distinct, valence electron-poor, polar intermetallic systems that have yielded unprecedented phases adopting novel structures containing complex clusters and intriguing bonding characteristics. In this Account, we summarize our recent specific progress in the developments of novel Au-rich BaAl 4 -type related structures, shown in the "gold-rich grid", lithiation-modulated Ca-Li-Zn phases stabilized by different bonding characteristics, and rare earth-rich polar intermetallics containing unprecedented hydrocarbon-like planar Co-Ge metal clusters and pronounced delocalized multicenter bonding. We will focus mainly on novel structural motifs, bonding analyses, and the role of valence electrons for phase stability.

A Coupling of Benzamides and Donor/Acceptor Diazo–Compounds to form γ-Lactams via Rh(III)–Catalyzed C–H Activation

PubMed Central

Hyster, Todd K.; Ruhl, Kyle E.; Rovis, Tomislav

2013-01-01

The coupling of O-pivaloyl benzhydroxamic acids with donor/acceptor diazo compounds provides iso-indolones in high yield. The reaction tolerates a broad range of benzhydroxamic acids and diazo compounds including substituted 2,2,2-trifluorodiazo ethanes. Mechanistic experiments suggest that C–H activation is turnover limiting and irreversible, while insertion of the diazo compound favors electron deficient substrates. PMID:23548055

High-Throughput Design of Two-Dimensional Electron Gas Systems Based on Polar/Nonpolar Perovskite Oxide Heterostructures

PubMed Central

Yang, Kesong; Nazir, Safdar; Behtash, Maziar; Cheng, Jianli

2016-01-01

The two-dimensional electron gas (2DEG) formed at the interface between two insulating oxides such as LaAlO3 and SrTiO3 (STO) is of fundamental and practical interest because of its novel interfacial conductivity and its promising applications in next-generation nanoelectronic devices. Here we show that a group of combinatorial descriptors that characterize the polar character, lattice mismatch, band gap, and the band alignment between the perovskite-oxide-based band insulators and the STO substrate, can be introduced to realize a high-throughput (HT) design of SrTiO3-based 2DEG systems from perovskite oxide quantum database. Equipped with these combinatorial descriptors, we have carried out a HT screening of all the polar perovskite compounds, uncovering 42 compounds of potential interests. Of these, Al-, Ga-, Sc-, and Ta-based compounds can form a 2DEG with STO, while In-based compounds exhibit a strain-induced strong polarization when deposited on STO substrate. In particular, the Ta-based compounds can form 2DEG with potentially high electron mobility at (TaO2)+/(SrO)0 interface. Our approach, by defining materials descriptors solely based on the bulk materials properties, and by relying on the perovskite-oriented quantum materials repository, opens new avenues for the discovery of perovskite-oxide-based functional interface materials in a HT fashion. PMID:27708415

Aromaticity and Antiaromaticity in Zintl Clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Zhong -Ming; Liu, Chao; Popov, Ivan Aleksandrovich

Originally, the concepts of aromaticity and antiaromaticity were introduced to explain the stability and reactivity of unsaturated organic compounds. Since then, they have been extended to other species with delocalized electrons including various saturated systems, organometallic compounds, and even inorganic clusters and molecules. In this study, we focus on the most recent progress of using these concepts to guide experimental synthesis and rationalize geometrical and electronic structures of a particular family of polyanions composed of Group 14 and 15 elements, namely Zintl clusters.

Single Crystal Growth, Resistivity, and Electronic Structure of the Weyl Semimetals NbP and TaP

DOE PAGES

Sapkota, Deepak; Mukherjee, Rupam; Mandrus, David

2016-12-06

We have successfully synthesized niobium monophosphide and tantalum monophosphide crystals by a chemical vapor transport technique. We report resistivity vs. temperature of both materials in the temperature range from 2 K to 300 K. We have also performed electronic structure calculations and present the band structure and density of states of these two compounds. The calculations show that both compounds are semimetals, as their conduction and valence bands overlap near the Fermi energy.

Aromaticity and Antiaromaticity in Zintl Clusters

DOE PAGES

Sun, Zhong -Ming; Liu, Chao; Popov, Ivan Aleksandrovich; ...

2018-05-18

Originally, the concepts of aromaticity and antiaromaticity were introduced to explain the stability and reactivity of unsaturated organic compounds. Since then, they have been extended to other species with delocalized electrons including various saturated systems, organometallic compounds, and even inorganic clusters and molecules. In this study, we focus on the most recent progress of using these concepts to guide experimental synthesis and rationalize geometrical and electronic structures of a particular family of polyanions composed of Group 14 and 15 elements, namely Zintl clusters.

Electronic Resources: Selection and Bibliographic Control.

ERIC Educational Resources Information Center

Pattie, Ling-yuh W., Ed.; Cox, Bonnie Jean, Ed.

This book is a baseline guide for professionals and library school students on issues that concern the selection and bibliographic control of electronic resources, from both conceptual and pragmatic standpoints. The book includes the following articles: (1) "Foreward" (Lois Mai Chan); (2) "Introduction" (Ling-yuh W. (Miko)…

Licensing and Negotiations for Electronic Content

ERIC Educational Resources Information Center

Crawford, Amy R.

2008-01-01

This article provides an overview of the basic characteristics of database, or eContent, license agreements, defines general licensing terms, maps the anatomy of an electronic resources subscription agreement, and discusses negotiating skills and techniques for library staff. (Contains a list of additional resources and a sample agreement.)

Effects of Ga substitution on the structural and magnetic properties of half metallic Fe{sub 2}MnSi Heusler compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pedro, S. S., E-mail: sandrapedro@uerj.br; Caraballo Vivas, R. J.; Andrade, V. M.

2015-01-07

The so-called half-metallic magnets have been proposed as good candidates for spintronic applications due to the feature of exhibiting a hundred percent spin polarization at the Fermi level. Such materials follow the Slater-Pauling rule, which relates the magnetic moment with the valence electrons in the system. In this paper, we study the bulk polycrystalline half-metallic Fe{sub 2}MnSi Heusler compound replacing Si by Ga to determine how the Ga addition changes the magnetic, the structural, and the half-metal properties of this compound. The material does not follow the Slater-Pauling rule, probably due to a minor structural disorder degree in the system,more » but a linear dependence on the magnetic transition temperature with the valence electron number points to the half-metallic behavior of this compound.« less

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

DOE PAGES

von Lilienfeld, O. Anatole

2013-02-26

A well-defined notion of chemical compound space (CCS) is essential for gaining rigorous control of properties through variation of elemental composition and atomic configurations. Here, we give an introduction to an atomistic first principles perspective on CCS. First, CCS is discussed in terms of variational nuclear charges in the context of conceptual density functional and molecular grand-canonical ensemble theory. Thereafter, we revisit the notion of compound pairs, related to each other via “alchemical” interpolations involving fractional nuclear charges in the electronic Hamiltonian. We address Taylor expansions in CCS, property nonlinearity, improved predictions using reference compound pairs, and the ounce-of-gold prizemore » challenge to linearize CCS. Finally, we turn to machine learning of analytical structure property relationships in CCS. Here, these relationships correspond to inferred, rather than derived through variational principle, solutions of the electronic Schrödinger equation.« less

Observation of unusual topological surface states in half-Heusler compounds LnPtBi (Ln=Lu, Y)

DOE PAGES

Liu, Z. K.; Yang, L. X.; Wu, S. -C.; ...

2016-09-27

Topological quantum materials represent a new class of matter with both exotic physical phenomena and novel application potentials. Many Heusler compounds, which exhibit rich emergent properties such as unusual magnetism, superconductivity and heavy fermion behaviour, have been predicted to host non-trivial topological electronic structures. The coexistence of topological order and other unusual properties makes Heusler materials ideal platform to search for new topological quantum phases (such as quantum anomalous Hall insulator and topological superconductor). By carrying out angle-resolved photoemission spectroscopy and ab initio calculations on rare-earth half-Heusler compounds LnPtBi (Ln=Lu, Y), we directly observe the unusual topological surface states onmore » these materials, establishing them as first members with non-trivial topological electronic structure in this class of materials. Moreover, as LnPtBi compounds are non-centrosymmetric superconductors, our discovery further highlights them as promising candidates of topological superconductors.« less

Observation of unusual topological surface states in half-Heusler compounds LnPtBi (Ln=Lu, Y)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Z. K.; Yang, L. X.; Wu, S. -C.

Topological quantum materials represent a new class of matter with both exotic physical phenomena and novel application potentials. Many Heusler compounds, which exhibit rich emergent properties such as unusual magnetism, superconductivity and heavy fermion behaviour, have been predicted to host non-trivial topological electronic structures. The coexistence of topological order and other unusual properties makes Heusler materials ideal platform to search for new topological quantum phases (such as quantum anomalous Hall insulator and topological superconductor). By carrying out angle-resolved photoemission spectroscopy and ab initio calculations on rare-earth half-Heusler compounds LnPtBi (Ln=Lu, Y), we directly observe the unusual topological surface states onmore » these materials, establishing them as first members with non-trivial topological electronic structure in this class of materials. Moreover, as LnPtBi compounds are non-centrosymmetric superconductors, our discovery further highlights them as promising candidates of topological superconductors.« less

Azide derivatized anticancer agents of Vitamin K 3: X-ray structural, DSC, resonance spectral and API studies

NASA Astrophysics Data System (ADS)

Badave, Kirti; Patil, Yogesh; Gonnade, Rajesh; Srinivas, Darbha; Dasgupta, Rajan; Khan, Ayesha; Rane, Sandhya

2011-12-01

Compound 1 [1-imino (acetyl hydrazino)-Vitamin K 3], displays valence tautomerically related electronic isomers as Form I and Form II. Form I exhibits 2D packing fragment with 1D ribbon chains of N-H⋯O hydrogen bonds and shows EPR silent features. While Form II is EPR active and exhibits biradical nature with double quantum transitions at g = 2.0040. 1H NMR of compound 2, [1-imino (hydrazino carboxylate)-Vitamin K 3] and Form II exhibit π delocalization via resonance assisted H-bonding [RAHB] effect compared to Form I. Molecular interactions in Form I and II are visualized by DSC. The electronic structures of compounds 1 and 2 have been correlated to their API values by measuring anticancer activities, mitochondrial potentials and DNA shearing patterns. Form II and compound 2 indicate mitochondria mediated apoptosis (˜75% cell death) while Form I causes 35% cell death.

Ab initio calculation of electronic structure and magnetic properties of R2Fe14BNx (R = Pr,Nd)

NASA Astrophysics Data System (ADS)

Tian, Guang; Zha, Liang; Yang, Wenyun; Qiao, Guanyi; Wang, Changsheng; Yang, Yingchang; Yang, Jinbo

2018-05-01

The site preference of N atom for R2Fe14BNx (R= Pr, Nd) and the interstitial nitrogen effect on the magnetic properties have been studied by the first-principles method. It was found that the nitrogen is more likely to occupy the 4e site for Pr2Fe14BNx compound, while 4f site for Nd2Fe14BNx. When N atoms entering some specific crystal sites (such as 2a and 4f), the total magnetic moments of these compounds are not reduced, but slightly increased. Although the doping of N may reduce the total magnetic moments of some R2Fe14B compounds in the cases of optimal occupancy, the volumetric effect caused by N doping can still change the electron density distributions of Fe near the Fermi level, improving the magnetic ordering temperature of such compounds.

UNUSUAL PHENOLIC COMPOUNDS CONTRIBUTE TO ECOPHYSIOLOGICAL PERFORMANCE IN THE PURPLE-COLORED GREEN ALGA ZYGOGONIUM ERICETORUM (ZYGNEMATOPHYCEAE, STREPTOPHYTA) FROM A HIGH-ALPINE HABITAT

PubMed Central

Aigner, Siegfried; Remias, Daniel; Karsten, Ulf; Holzinger, Andreas

2013-01-01

The filamentous green alga Zygogonium ericetorum (Zygnematophyceae, Streptophyta) was collected in a high-alpine rivulet in Tyrol, Austria. Two different morphotypes of this alga were found: a purple morph with a visible purple vacuolar content and a green morph lacking this coloration. These morphotypes were compared with respect to their secondary metabolites, ultrastructure, and ecophysiological properties. Colorimetric tests with aqueous extracts of the purple morph indicated the presence of soluble compounds such as phenolics and hydrolyzable tannins. High-performance liquid chromatography-screening showed that Z. ericetorum contained several large phenolic peaks with absorption maxima at ∼280 nm and sometimes with minor maxima at ∼380 nm. Such compounds are uncommon for freshwater green microalgae, and could contribute to protect the organism against increased UV and visible (VIS) irradiation. The purple Z. ericetorum contained larger amounts (per dry weight) of the putative phenolic substances than the green morph; exposure to irradiation may be a key factor for accumulation of these phenolic compounds. Transmission electron microscopy of the purple morph showed massive vacuolization with homogenous medium electron-dense content in the cell periphery, which possibly contains the secondary compounds. In contrast, the green morph had smaller, electron-translucent vacuoles. The ecophysiological data on photosynthesis and desiccation tolerance indicated that increasing photon fluence densities led to much higher relative electron transport rates (rETR) in the purple than in the green morph. These data suggest that the secondary metabolites in the purple morph are important for light acclimation in high-alpine habitats. However, the green morph recovered better after 4 d of rehydration following desiccation stress. PMID:25810559

Investigating Antibacterial Effects of Garlic (Allium sativum) Concentrate and Garlic-Derived Organosulfur Compounds on Campylobacter jejuni by Using Fourier Transform Infrared Spectroscopy, Raman Spectroscopy, and Electron Microscopy ▿ †

PubMed Central

Lu, Xiaonan; Rasco, Barbara A.; Jabal, Jamie M. F.; Aston, D. Eric; Lin, Mengshi; Konkel, Michael E.

2011-01-01

Fourier transform infrared (FT-IR) spectroscopy and Raman spectroscopy were used to study the cell injury and inactivation of Campylobacter jejuni from exposure to antioxidants from garlic. C. jejuni was treated with various concentrations of garlic concentrate and garlic-derived organosulfur compounds in growth media and saline at 4, 22, and 35°C. The antimicrobial activities of the diallyl sulfides increased with the number of sulfur atoms (diallyl sulfide < diallyl disulfide < diallyl trisulfide). FT-IR spectroscopy confirmed that organosulfur compounds are responsible for the substantial antimicrobial activity of garlic, much greater than those of garlic phenolic compounds, as indicated by changes in the spectral features of proteins, lipids, and polysaccharides in the bacterial cell membranes. Confocal Raman microscopy (532-nm-gold-particle substrate) and Raman mapping of a single bacterium confirmed the intracellular uptake of sulfur and phenolic components. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were employed to verify cell damage. Principal-component analysis (PCA), discriminant function analysis (DFA), and soft independent modeling of class analogs (SIMCA) were performed, and results were cross validated to differentiate bacteria based upon the degree of cell injury. Partial least-squares regression (PLSR) was employed to quantify and predict actual numbers of healthy and injured bacterial cells remaining following treatment. PLSR-based loading plots were investigated to further verify the changes in the cell membrane of C. jejuni treated with organosulfur compounds. We demonstrated that bacterial injury and inactivation could be accurately investigated by complementary infrared and Raman spectroscopies using a chemical-based, “whole-organism fingerprint” with the aid of chemometrics and electron microscopy. PMID:21642409

Pain: Systematic Review of Pharmacy Compounding of Pain Medication.

PubMed

Shawaqfeh, Mohammad S; Harrington, Catherine

2018-01-01

There are limited resources available for pharmacists and doctors to reference proper compounded formulas for pain medications. The systematic review discussed within this article provides the foundation for a searchable database, allowing users to find various compounded formulations. It also provides data about the safety and efficacy of the preparations. Compounding information about several drug classes was reviewed. Those drug classes included, but were not limited to, opioids, non-steroidal anti-inflammatory drugs, central nervous system agents, and anesthetics, with evidence that of the various drugs that could be compounded for pain, anesthetics, non-steroidal anti-inflammatory drugs, and opioids ranked highest within the articles researched. Copyright© by International Journal of Pharmaceutical Compounding, Inc.

TERMINAL ELECTRON ACCEPTOR MASS BALANCE: LIGHT NONAQUEOUS PHASE LIQUIDS AND NATURAL ATTENUATION

EPA Science Inventory

Nonaqueous phase liquids (NAPLs) in subsurface systems contain a relatively large amount of biodegradable organic material. During the biochemical oxidation of the organic compounds in the NAPL, electrons are transferred to terminal electron acceptors (TEA) (i.e., O2, NO3-, Mn(I...

EMERGING TECHNOLOGY BULLETIN: REMOVAL OF PHENOL FROM AQUEOUS SOLUTIONS USING HIGH ENERGY ELECTRON BEAM IRRADIATION

EPA Science Inventory

Irradiation of aqueous solutions with high-energy electrons results in the formation of the aqueous electron, hydrogen radical, H-, and the hydroxyl radical, OH-. These reactive transient species initiate chemical reactions capable of destroying organic compounds in aqueous solut...

Antimicrobial Compounds from Marine Invertebrates-Derived Microorganisms.

PubMed

Liu, Juan; Jung, Jee H; Liu, Yonghong

2016-01-01

It is known that marine invertebrates, including sponges, tunicates, cnidaria or mollusks, host affluent and various communities of symbiotic microorganisms. The microorganisms associated with the invertebrates metabolized various biologically active compounds, which could be an important resource for the discovery and development of potentially novel drugs. In this review, the new compounds with antimicrobial activity isolated from marine invertebrate-derived microorganisms in the last decade (2004-2014) will be presented, with focus on the relevant antimicrobial activities, origin of isolation, and information of strain species. New compounds without antimicrobial activity were not revealed.

Correlation of martensitic transformation temperatures of Ni- Mn-Ga/Al-X alloys to non-bonding electron concentration

NASA Astrophysics Data System (ADS)

Ramudu, M.; Satish Kumar, A.; Seshubai, V.; Rajasekharan, T.

2015-02-01

The martensitic transformation TM of the alloys of Ni-Mn-Ga and Ni-Mn-Al show a general trend of increase with electron per atom ratio (e/a) calculated from the total number of electrons outside the rare gas shell of the atoms. However prediction of TM fails among iron substituted Ni-Mn-Ga alloys and those with In doped for Ga, due to the absence of a useful trend. A scheme of computing modified electron concentration is presented considering only the non-bonding electrons per atom Ne/a of the compounds, based on Pauling's ideas on the electronic structure of metallic elements. Systematic variation of TM with Ne/a is reproduced for a large number of alloys of Ni-Mn-Ga and the anomaly observed for Fe containing alloys with e/a disappears. The non-bonding electron concentration is thus demonstrated to be effective in predicting TM of shape memory alloys of Ni-Mn-Ga-X system including the isoelectronic compounds of Ni-Mn-Ga-In.

PAMDB: a comprehensive Pseudomonas aeruginosa metabolome database.

PubMed

Huang, Weiliang; Brewer, Luke K; Jones, Jace W; Nguyen, Angela T; Marcu, Ana; Wishart, David S; Oglesby-Sherrouse, Amanda G; Kane, Maureen A; Wilks, Angela

2018-01-04

The Pseudomonas aeruginosaMetabolome Database (PAMDB, http://pseudomonas.umaryland.edu) is a searchable, richly annotated metabolite database specific to P. aeruginosa. P. aeruginosa is a soil organism and significant opportunistic pathogen that adapts to its environment through a versatile energy metabolism network. Furthermore, P. aeruginosa is a model organism for the study of biofilm formation, quorum sensing, and bioremediation processes, each of which are dependent on unique pathways and metabolites. The PAMDB is modelled on the Escherichia coli (ECMDB), yeast (YMDB) and human (HMDB) metabolome databases and contains >4370 metabolites and 938 pathways with links to over 1260 genes and proteins. The database information was compiled from electronic databases, journal articles and mass spectrometry (MS) metabolomic data obtained in our laboratories. For each metabolite entered, we provide detailed compound descriptions, names and synonyms, structural and physiochemical information, nuclear magnetic resonance (NMR) and MS spectra, enzymes and pathway information, as well as gene and protein sequences. The database allows extensive searching via chemical names, structure and molecular weight, together with gene, protein and pathway relationships. The PAMBD and its future iterations will provide a valuable resource to biologists, natural product chemists and clinicians in identifying active compounds, potential biomarkers and clinical diagnostics. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

THEORETICAL DEVELOPMENT AND ANALYTICAL SOLUTIONS FOR TRANSPORT OF VOLATILE ORGANIC COMPOUNDS IN DUAL-POROSITY SOILS

EPA Science Inventory

Predicting the behavior of volatile organic compounds in soils or sediments is necessary for managing their use and designing appropriate remedial systems to eliminate potential threats to the environment, particularly the air and groundwater resources. In this effort, based on c...

Introduction of home electronics for the future

NASA Astrophysics Data System (ADS)

Yoshimoto, Hideyuki; Shirai, Iwao

Development of electronics has accelerated the automation and labor saving at factories and offices. Home electronics is also expected to be needed more and more in Japan towards the 21st century, as the advanced information society and the elderly society will be accelerated, and women's participation in social affairs will be increased. Resources Council, which is the advisory organ of the Minister of State for Science and Technology, forecast to what extent home electronics will be popularized by the year of 2010. The Council expected to promote home electronics, because resource and energy saving should be accelerated and people should enjoy much more their individual lives at home.

Electronic information and clinical decision support for prescribing: state of play in Australian general practice

PubMed Central

Robertson, Jane; Moxey, Annette J; Newby, David A; Gillies, Malcolm B; Williamson, Margaret; Pearson, Sallie-Anne

2011-01-01

Background. Investments in eHealth worldwide have been mirrored in Australia, with >90% of general practices computerized. Recent eHealth incentives promote the use of up to date electronic information sources relevant to general practice with flexibility in mode of access. Objective. To determine GPs’ access to and use of electronic information sources and computerized clinical decision support systems (CDSSs) for prescribing. Methods. Semi-structured interviews were conducted with 18 experienced GPs and nine GP trainees in New South Wales, Australia in 2008. A thematic analysis of interview transcripts was undertaken. Results. Information needs varied with clinical experience, and people resources (specialists, GP peers and supervisors for trainees) were often preferred over written formats. Experienced GPs used a small number of electronic resources and accessed them infrequently. Familiarity from training and early clinical practice and easy access were dominant influences on resource use. Practice time constraints meant relevant information needed to be readily accessible during consultations, requiring integration or direct access from prescribing software. Quality of electronic resource content was assumed and cost a barrier for some GPs. Conclusions. The current Australian practice incentives do not prescribe which information resources GPs should use. Without integration into practice computing systems, uptake and routine use seem unlikely. CDSS developments must recognize the time pressures of practice, preference for integration and cost concerns. Minimum standards are required to ensure that high-quality information resources are integrated and regularly updated. Without standards, the anticipated benefits of computerization on patient safety and health outcomes will be uncertain. PMID:21109619

Vitamin-induced intracellular electrons are the mechanism for their well-known beneficial effects: a review.

PubMed

Getoff, Nikola

2013-04-01

A new conception of the action mechanisms of vitamins and some other compounds without a vitamin status is briefly presented. It is based on results obtained through pulse radiolysis, molecular radiation biological investigations, and in vitro studies. The data clearly show that antioxidant vitamins (C, E, β-carotene) and B vitamins and related compounds possess the capability to emit "solvated electrons" in aqueous solutions or polar media. In consequence, the well-known vitamin effects are attributed to the action of the emitted solvated electrons and the resulting vitamin free radicals rather than the vitamin molecules per se, as generally accepted. Copyright © 2013 Elsevier Inc. All rights reserved.

First-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound

NASA Astrophysics Data System (ADS)

Paliwal, U.; Joshi, K. B.

2018-05-01

In this work the first-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound is presented. The calculations are performed applying the QUANTUM ESPRESSO code utilizing the Perdew, Becke, Ernzerhof generalized gradient approximation in the framework of density functional theory. Adopting standard optimization strategy, the ground state equilibrium lattice constant and bulk modulus are calculated. After settling the structure the electronic band structure, bandgap and static dielectric constant are evaluated. In absence of any experimental work on this system our findings are compared with the available theoretical calculations which are found to follow well anticipated general trends.

The Acquisition and Management of Electronic Resources: Can Use Justify Cost?

ERIC Educational Resources Information Center

Koehn, Shona L.; Hawamdeh, Suliman

2010-01-01

As library collections increasingly become digital, libraries are faced with many challenges regarding the acquisition and management of electronic resources. Some of these challenges include copyright and fair use, the first-sale doctrine, licensing versus ownership, digital preservation, long-term archiving, and, most important, the issue of…

18 CFR 35.7 - Electronic filing requirements.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 18 Conservation of Power and Water Resources 1 2010-04-01 2010-04-01 false Electronic filing requirements. 35.7 Section 35.7 Conservation of Power and Water Resources FEDERAL ENERGY REGULATORY COMMISSION, DEPARTMENT OF ENERGY REGULATIONS UNDER THE FEDERAL POWER ACT FILING OF RATE SCHEDULES AND TARIFFS Application...

77 FR 52051 - Proposed Information Collection for Public Comment: Electronic Stakeholder Survey-Office for...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-28

... and resources by working across public, private, and civil sectors to further HUD's mission. IPI works... alignment of cross-sector resources and ideas. Members of affected public: Individuals. Estimation of the... Collection for Public Comment: Electronic Stakeholder Survey--Office for International and Philanthropic...

Somewhere over the Verde Rainbow

ERIC Educational Resources Information Center

Ekart, Donna F.

2008-01-01

When the electronic resource management system (ERM) at Kansas State University Libraries suffered a horrible data loss, the "contract db" presented a challenge for the librarians responsible for electronic resources. It was a decent data repository, but it had no ability to manage the tangled process of licensing, acquiring, activating,…

Geobacter strains that use alternate organic compounds, methods of making, and methods of use thereof

DOEpatents

Lovley, Derek R.; Summers, Zarath Morgan; Haveman, Shelley Annette; Izallalen, Mounir

2016-03-01

In preferred embodiments, the present invention provides new isolated strains of a Geobacter species that are capable of using a carbon source that is selected from C.sub.3 to C.sub.12 organic compounds selected from pyruvate or metabolic precursors of pyruvate as an electron donor in metabolism and in subsequent energy production. The wild type strain of the microorganisms has been shown to be unable to use these C.sub.3 to C.sub.12 organic compounds as electron donors. The inventive strains of microorganisms are useful for improving bioremediation applications, including in situ bioremediation (including uranium bioremediation and halogenated solvent bioremediation), microbial fuel cells, power generation from small and large-scale waste facilities (e.g., biomass waste from dairy, agriculture, food processing, brewery, or vintner industries, etc.) using microbial fuel cells, and other applications of microbial fuel cells, including, but not limited to, improved electrical power supplies for environmental sensors, electronic devices, and electric vehicles.

First-order metal-insulator transitions in vanadates from first principles

NASA Astrophysics Data System (ADS)

Kumar, Anil; Rabe, Karin

2013-03-01

Materials that exhibit first-order metal-insulator transitions, with the accompanying abrupt change in the conductivity, have potential applications as switches in future electronic devices. Identification of materials and exploration of the atomic-scale mechanisms for switching between the two electronic states is a focus of current research. In this work, we search for first-order metal-insulator transitions in transition metal compounds, with a particular focus on d1 and d2 systems, by using first principles calculations to screen for an alternative low-energy state having not only a electronic character opposite to that of the ground state, but a distinct structure and/or magnetic ordering which would permit switching by an applied field or stress. We will present the results of our investigation of the perovskite compounds SrVO3, LaVO3, CaVO3, YVO3, LaTiO3 and related layered phase, including superlattices and Ruddlesden-Popper phases. While the pure compounds do not satisfy the search criteria, the layered phases show promising results.

Quantum mechanical and spectroscopic (FT-IR, 13C, 1H NMR and UV) investigations of 2-(5-(4-Chlorophenyl)-3-(pyridin-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole by DFT method.

PubMed

Diwaker

2014-07-15

The electronic, NMR, vibrational, structural properties of a new pyrazoline derivative: 2-(5-(4-Chlorophenyl)-3-(pyridine-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole has been studied using Gaussian 09 software package. Using VEDA 4 program we have reported the PED potential energy distribution of normal mode of vibrations of the title compound. We have also reported the (1)H and (13)C NMR chemical shifts of the title compound using B3LYP level of theory with 6-311++G(2d,2p) basis set. Using time dependent (TD-DFT) approach electronic properties such as HOMO and LUMO energies, electronic spectrum of the title compound has been studied and reported. NBO analysis and MEP surface mapping has also been calculated and reported using ab initio methods. Copyright © 2014 Elsevier B.V. All rights reserved.

Semiclassical transport properties of IrGa₃: a promising thermoelectric material.

PubMed

Alvarez Quiceno, Juan Camilo; Dalpian, Gustavo; Fazzio, Adalberto; Osorio-Guillén, Jorge M

2018-01-09

IrGa3 is an intermetallic compound which is expected to be a metal, but a study on the electronic properties of this material to confirm its metallic character is not available in the literature. In this work, we report for the first time a first-principles Density Functional Theory and semiclassical Boltzmann theory study of the structural, electronic and transport properties of this material. The inclusion of the spin-orbit coupling term is crucial to calculate accurately the electronic properties of this compound. We have established that IrGa3 is an indirect semiconductor with a narrow gap of 0.07 eV. From semiclassical Boltzmann transport theory, it is inferred that this material, with the appropriate hole concentration, could have a thermoelectric figure of merit at room temperature comparable to other intermetallic compounds such as FeGa3, though the transport properties of IrGa3 are highly anisotropic. . © 2018 IOP Publishing Ltd.

Hierarchical self-assembly of a bow-shaped molecule bearing self-complementary hydrogen bonding sites into extended supramolecular assemblies.

PubMed

Ikeda, Masato; Nobori, Tadahito; Schmutz, Marc; Lehn, Jean-Marie

2005-01-07

The bow-shaped molecule 1 bearing a self-complementary DAAD-ADDA (D=donor A=acceptor) hydrogen-bonding array generates, in hydrocarbon solvents, highly ordered supramolecular sheet aggregates that subsequently give rise to gels by formation of an entangled network. The process of hierarchical self-assembly of compound 1 was investigated by the concentration and temperature dependence of UV-visible and (1)H NMR spectra, fluorescence spectra, and electron microscopy data. The temperature dependence of the UV-visible spectra indicates a highly cooperative process for the self-assembly of compound 1 in decaline. The electron micrograph of the decaline solution of compound 1 (1.0 mM) revealed supramolecular sheet aggregates forming an entangled network. The selected area electronic diffraction patterns of the supramolecular sheet aggregates were typical for single crystals, indicative of a highly ordered assembly. The results exemplify the generation, by hierarchical self-assembly, of highly organized supramolecular materials presenting novel collective properties at each level of organization.

TSK 6498 - DEVELOPMENT OF MOLECULAR INDICATORS OF EXPOSURE TO ENDOCRINE DISRUPTING COMPOUNDS, PESTICIDES & OTHER XENOBIOTIC AGENTS.

EPA Science Inventory

Accurate and precise characterization of exposure of aquatic ecological resources to chemical stressors is required for ecological risk assessment. Within this assessment, the study of the vulnerability of these resources requires comparative exposure assessments across watershe...

Electronic structure of R Sb ( R = Y , Ce, Gd, Dy, Ho, Tm, Lu) studied by angle-resolved photoemission spectroscopy

DOE PAGES

Wu, Yun; Lee, Yongbin; Kong, Tai; ...

2017-07-15

Here, we use high-resolution angle-resolved photoemission spectroscopy (ARPES) and electronic structure calculations to study the electronic properties of rare-earth monoantimonides RSb (R = Y, Ce, Gd, Dy, Ho, Tm, Lu). The experimentally measured Fermi surface (FS) of RSb consists of at least two concentric hole pockets at the Γ point and two intersecting electron pockets at the X point. These data agree relatively well with the electronic structure calculations. Detailed photon energy dependence measurements using both synchrotron and laser ARPES systems indicate that there is at least one Fermi surface sheet with strong three-dimensionality centered at the Γ point. Duemore » to the “lanthanide contraction”, the unit cell of different rare-earth monoantimonides shrinks when changing the rare-earth ion from CeSb to LuSb. This results in the differences in the chemical potentials in these compounds, which are demonstrated by both ARPES measurements and electronic structure calculations. Interestingly, in CeSb, the intersecting electron pockets at the X point seem to be touching the valence bands, forming a fourfold-degenerate Dirac-like feature. On the other hand, the remaining rare-earth monoantimonides show significant gaps between the upper and lower bands at the X point. Furthermore, similar to the previously reported results of LaBi, a Dirac-like structure was observed at the Γ point in YSb, CeSb, and GdSb, compounds showing relatively high magnetoresistance. This Dirac-like structure may contribute to the unusually large magnetoresistance in these compounds.« less

Electronic structure of R Sb ( R = Y , Ce, Gd, Dy, Ho, Tm, Lu) studied by angle-resolved photoemission spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Yun; Lee, Yongbin; Kong, Tai

Here, we use high-resolution angle-resolved photoemission spectroscopy (ARPES) and electronic structure calculations to study the electronic properties of rare-earth monoantimonides RSb (R = Y, Ce, Gd, Dy, Ho, Tm, Lu). The experimentally measured Fermi surface (FS) of RSb consists of at least two concentric hole pockets at the Γ point and two intersecting electron pockets at the X point. These data agree relatively well with the electronic structure calculations. Detailed photon energy dependence measurements using both synchrotron and laser ARPES systems indicate that there is at least one Fermi surface sheet with strong three-dimensionality centered at the Γ point. Duemore » to the “lanthanide contraction”, the unit cell of different rare-earth monoantimonides shrinks when changing the rare-earth ion from CeSb to LuSb. This results in the differences in the chemical potentials in these compounds, which are demonstrated by both ARPES measurements and electronic structure calculations. Interestingly, in CeSb, the intersecting electron pockets at the X point seem to be touching the valence bands, forming a fourfold-degenerate Dirac-like feature. On the other hand, the remaining rare-earth monoantimonides show significant gaps between the upper and lower bands at the X point. Furthermore, similar to the previously reported results of LaBi, a Dirac-like structure was observed at the Γ point in YSb, CeSb, and GdSb, compounds showing relatively high magnetoresistance. This Dirac-like structure may contribute to the unusually large magnetoresistance in these compounds.« less

Method of making compound semiconductor films and making related electronic devices

DOEpatents

Basol, Bulent M.; Kapur, Vijay K.; Halani, Arvind T.; Leidholm, Craig R.; Roe, Robert A.

1999-01-01

A method of forming a compound film includes the steps of preparing a source material, depositing the source material on a base to form a precursor film, and heating the precursor film in a suitable atmosphere to form a film. The source material includes Group IB-IIIA alloy-containing particles having at least one Group IB-IIIA alloy phase, with Group IB-IIIA alloys constituting greater than about 50 molar percent of the Group IB elements and greater than about 50 molar percent of the Group IIIA elements in the source material. The film, then, includes a Group IB-IIIA-VIA compound. The molar ratio of Group IB to Group IIIA elements in the source material may be greater than about 0.80 and less than about 1.0, or substantially greater than 1.0, in which case this ratio in the compound film may be reduced to greater than about 0.80 and less than about 1.0. The source material may be prepared as an ink from particles in powder form. The alloy phase may include a dopant. Compound films including a Group IIB-IVA-VA compound or a Group IB-VA-VIA compound may be substituted using appropriate substitutions in the method. The method, also, is applicable to fabrication of solar cells and other electronic devices.

Lattice thermal expansion for normal tetrahedral compound semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Omar, M.S.

2007-02-15

The cubic root of the deviation of the lattice thermal expansion from that of the expected value of diamond for group IV semiconductors, binary compounds of III-V and II-VI, as well as several ternary compounds from groups I-III-VI{sub 2}, II-IV-V{sub 2} and I-IV{sub 2}V{sub 3} semiconductors versus their bonding length are given straight lines. Their slopes were found to be 0.0256, 0.0210, 0.0170, 0.0259, 0.0196, and 0.02840 for the groups above, respectively. Depending on the valence electrons of the elements forming these groups, a formula was found to correlate all the values of the slopes mentioned above to that ofmore » group IV. This new formula which depends on the melting point and the bonding length as well as the number of valence electrons for the elements forming the compounds, will gives best calculated values for lattice thermal expansion for all compounds forming the groups mentioned above. An empirical relation is also found between the mean ionicity of the compounds forming the groups and their slopes mentioned above and that gave the mean ionicity for the compound CuGe{sub 2}P{sub 3} in the range of 0.442.« less

Development of a standardized Intranet database of formulation records for nonsterile compounding, Part 2.

PubMed

Haile, Michael; Anderson, Kim; Evans, Alex; Crawford, Angela

2012-01-01

In part 1 of this series, we outlined the rationale behind the development of a centralized electronic database used to maintain nonsterile compounding formulation records in the Mission Health System, which is a union of several independent hospitals and satellite and regional pharmacies that form the cornerstone of advanced medical care in several areas of western North Carolina. Hospital providers in many healthcare systems require compounded formulations to meet the needs of their patients (in particular, pediatric patients). Before a centralized electronic compounding database was implemented in the Mission Health System, each satellite or regional pharmacy affiliated with that system had a specific set of formulation records, but no standardized format for those records existed. In this article, we describe the quality control, database platform selection, description, implementation, and execution of our intranet database system, which is designed to maintain, manage, and disseminate nonsterile compounding formulation records in the hospitals and affiliated pharmacies of the Mission Health System. The objectives of that project were to standardize nonsterile compounding formulation records, create a centralized computerized database that would increase healthcare staff members' access to formulation records, establish beyond-use dates based on published stability studies, improve quality control, reduce the potential for medication errors related to compounding medications, and (ultimately) improve patient safety.

Inductively Coupled Plasma and Electron Cyclotron Resonance Plasma Etching of InGaAlP Compound Semiconductor System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abernathy, C.R.; Hobson, W.S.; Hong, J.

1998-11-04

Current and future generations of sophisticated compound semiconductor devices require the ability for submicron scale patterning. The situation is being complicated since some of the new devices are based on a wider diversity of materials to be etched. Conventional IUE (Reactive Ion Etching) has been prevalent across the industry so far, but has limitations for materials with high bond strengths or multiple elements. IrI this paper, we suggest high density plasmas such as ECR (Electron Cyclotron Resonance) and ICP (Inductively Coupled Plasma), for the etching of ternary compound semiconductors (InGaP, AIInP, AlGaP) which are employed for electronic devices like heterojunctionmore » bipolar transistors (HBTs) or high electron mobility transistors (HEMTs), and photonic devices such as light-emitting diodes (LEDs) and lasers. High density plasma sources, opeiating at lower pressure, are expected to meet target goals determined in terms of etch rate, surface morphology, surface stoichiometry, selectivity, etc. The etching mechanisms, which are described in this paper, can also be applied to other III-V (GaAs-based, InP-based) as well as III-Nitride since the InGaAIP system shares many of the same properties.« less

Hydrogenation of Organic Matter as a Terminal Electron Sink Sustains High CO 2 :CH 4 Production Ratios During Anaerobic Decomposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilson, Rachel M.; Tfaily, Malak M.; Rich, Virginia I.

Once inorganic electron acceptors are depleted, organic matter in anoxic environments decomposes by hydrolysis, fermentation, and methanogenesis, requiring syntrophic interactions between microorganisms to achieve energetic favorability. In this classic anaerobic food chain, methanogenesis represents the terminal electron accepting (TEA) process, ultimately producing equimolar CO 2 and CH 4 for each molecule of organic matter degraded. However, CO 2:CH 4 production in Sphagnum-derived, mineral-poor, cellulosic peat often substantially exceeds this 1:1 ratio, even in the absence of measureable inorganic TEAs. Since the oxidation state of C in both cellulose-derived organic matter and acetate is 0, and CO 2 has an oxidationmore » state of +4, if CH 4 (oxidation state -4) is not produced in equal ratio, then some other compound(s) must balance CO 2 production by receiving 4 electrons. Here we present evidence for ubiquitous hydrogenation of diverse unsaturated compounds that appear to serve as organic TEAs in peat, thereby providing the necessary electron balance to sustain CO 2:CH 4 >1. While organic electron acceptors have previously been proposed to drive microbial respiration of organic matter through the reversible reduction of quinone moieties, the hydrogenation mechanism that we propose, by contrast, reduces C-C double bonds in organic matter thereby serving as 1) a terminal electron sink, 2) a mechanism for degrading complex unsaturated organic molecules, 3) a potential mechanism to regenerate electron-accepting quinones, and, in some cases, 4) a means to alleviate the toxicity of unsaturated aromatic acids. In conclusion, this mechanism for CO 2 generation without concomitant CH 4 production has the potential to regulate the global warming potential of peatlands by elevating CO 2:CH 4 production ratios.« less

Hydrogenation of Organic Matter as a Terminal Electron Sink Sustains High CO 2 :CH 4 Production Ratios During Anaerobic Decomposition

DOE PAGES

Wilson, Rachel M.; Tfaily, Malak M.; Rich, Virginia I.; ...

2017-07-03

Once inorganic electron acceptors are depleted, organic matter in anoxic environments decomposes by hydrolysis, fermentation, and methanogenesis, requiring syntrophic interactions between microorganisms to achieve energetic favorability. In this classic anaerobic food chain, methanogenesis represents the terminal electron accepting (TEA) process, ultimately producing equimolar CO 2 and CH 4 for each molecule of organic matter degraded. However, CO 2:CH 4 production in Sphagnum-derived, mineral-poor, cellulosic peat often substantially exceeds this 1:1 ratio, even in the absence of measureable inorganic TEAs. Since the oxidation state of C in both cellulose-derived organic matter and acetate is 0, and CO 2 has an oxidationmore » state of +4, if CH 4 (oxidation state -4) is not produced in equal ratio, then some other compound(s) must balance CO 2 production by receiving 4 electrons. Here we present evidence for ubiquitous hydrogenation of diverse unsaturated compounds that appear to serve as organic TEAs in peat, thereby providing the necessary electron balance to sustain CO 2:CH 4 >1. While organic electron acceptors have previously been proposed to drive microbial respiration of organic matter through the reversible reduction of quinone moieties, the hydrogenation mechanism that we propose, by contrast, reduces C-C double bonds in organic matter thereby serving as 1) a terminal electron sink, 2) a mechanism for degrading complex unsaturated organic molecules, 3) a potential mechanism to regenerate electron-accepting quinones, and, in some cases, 4) a means to alleviate the toxicity of unsaturated aromatic acids. In conclusion, this mechanism for CO 2 generation without concomitant CH 4 production has the potential to regulate the global warming potential of peatlands by elevating CO 2:CH 4 production ratios.« less

Hydrogenation of organic matter as a terminal electron sink sustains high CO 2 :CH 4 production ratios during anaerobic decomposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilson, Rachel M.; Tfaily, Malak M.; Rich, Virginia I.

Once inorganic electron acceptors are depleted, organic matter in anoxic environments decomposes by hydrolysis, fermentation, and methanogenesis, requiring syntrophic interactions between microorganisms to achieve energetic favorability. In this classic anaerobic food chain, methanogenesis represents the terminal electron accepting (TEA) process, ultimately producing equimolar CO2 and CH4 for each molecule of organic matter degraded. However, CO2:CH4 production in Sphagnum-derived, mineral-poor, cellulosic peat often substantially exceeds this 1:1 ratio, even in the absence of measureable inorganic TEAs. Since the oxidation state of C in both cellulose-derived organic matter and acetate is 0, and CO2 has an oxidation state of +4, if CH4more » (oxidation state -4) is not produced in equal ratio, then some other compound(s) must balance CO2 production by receiving 4 electrons. Here we present evidence for ubiquitous hydrogenation of diverse unsaturated compounds that appear to serve as organic TEAs in peat, thereby providing the necessary electron balance to sustain CO2:CH4 >1. While organic electron acceptors have previously been proposed to drive microbial respiration of organic matter through the reversible reduction of quinone moieties, the hydrogenation mechanism that we propose, by contrast, reduces C-C double bonds in organic matter thereby serving as 1) a terminal electron sink, 2) a mechanism for degrading complex unsaturated organic molecules, 3) a potential mechanism to regenerate electron-accepting quinones, and, in some cases, 4) a means to alleviate the toxicity of unsaturated aromatic acids. This mechanism for CO2 generation without concomitant CH4 production has the potential to regulate the global warming potential of peatlands by elevating CO2:CH4 production ratios.« less

The degree of π electron delocalization and the formation of 3D-extensible sandwich structures.

PubMed

Wang, Xiang; Wang, Qiang; Yuan, Caixia; Zhao, Xue-Feng; Li, Jia-Jia; Li, Debao; Wu, Yan-Bo; Wang, Xiaotai

2016-04-28

DFT B3LYP/6-31G(d) calculations were performed to examine the feasibility of graphene-like C42H18 and starbenzene C6(BeH)6 (SBz) polymers as ligands of 3D-extensible sandwich compounds (3D-ESCs) with uninterrupted sandwich arrays. The results revealed that sandwich compounds with three or more C42H18 ligands were not feasible. The possible reason may be the localization of π electrons on certain C6 hexagons due to π-metal interactions, which makes the whole ligand lose its electronic structure basis (higher degree of π electron delocalization) to maintain the planar structure. For comparison, with the aid of benzene (Bz) molecules, the SBz polymers can be feasible ligands for designing 3D-ESCs because the C-Be interactions in individual SBz are largely ionic, which will deter the π electrons on one C6 ring from connecting to those on neighbouring C6 rings. This means that high degree of π electron delocalization is not necessary for maintaining the planarity of SBz polymers. Such a locally delocalized π electron structure is desirable for the ligands of 3D-ESCs. Remarkably, the formation of a sandwich compound with SBz is thermodynamically more favourable than that found for bis(Bz)chromium. The assembly of 3D-ESCs is largely exothermic, which will facilitate future experimental synthesis. The different variation trends on the HOMO-LUMO gaps in different directions (relative to the sandwich axes) suggest that they can be developed to form directional conductors or semiconductors, which may be useful in the production of electronic devices.

Fast dynamic electron transfer along infinite anion-cation chains in technetium and rhenium acido clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antipov, B.G.; Kryuchkov, S.V.; Grigor`ev, M.S.

1995-09-01

New technetium and rhenium compounds with ferricenium cations - [Fe(C{sub 5}H{sub 5}){sub 2}]{sub 3}[Tc{sub 6}I{sub 14}], [Fe(C{sub 5}H{sub 5}){sub 2}]{sub 3}[Tc{sub 6}Cl{sub 14}], [Fe(C{sub 5}H{sub 5}){sub 2}]{sub 2}[Tc{sub 8}Br{sub 14}], and [Fe(C{sub 5}H{sub 5}){sub 2}]{sub 2}[Re{sub 2}Br{sub 8}] - are synthesized and identified. The compounds are characterized by the methods of static magnetic susceptibility and differential scanning calorimetry; solid-state conductivity measurements; and IR, EPR, {sup 57}Fe Moessbauer, and X-ray photoelectron spectroscopic data. These data are compared with the physicochemical characteristics of ferricenium pertechnetate and hexachlorotechnetate, as well as of a number of reference technetium and rhenium compounds containing the samemore » anions but different cations. The structure of [Fe(C{sub 5}H{sub 5}){sub 2}]{sub 3}[Tc{sub 6}I{sub 14}] is determined by X-ray diffraction analysis of a single crystal [space group P6/m, a = 15.34(2), c = 12.70(1) {angstrom}]. The structures of the remaining compounds were confirmed by comparing their spectroscopic properties with corresponding properties of compounds with known composition and structure. None of the compounds with ferricenium cations exhibit covalent or other localized bonds between anions and cations. However, the physicochemical properties of these compounds indicate the occurrence of a fast dynamic electron transfer along infinite anion-cation chains. Compounds [Fe(C{sub 5}H{sub 5}){sub 2}]{sub 3}[Tc{sub 6}Cl{sub 14}] and [Fe(C{sub 5}H{sub 5}){sub 2}]{sub 2}[Tc{sub 8}Br{sub 14}] were found to exhibit a new phenomenon of X-ray-induced low-temper ature high-energy electron emission.« less

Limitations on analysis of small particles with an electron probe: pollution studies

USGS Publications Warehouse

Heidel, R.H.; Desborough, G.A.

1975-01-01

Recent literature concerning the size and composition of airborne lead particles in automobile exhaust emissions determined by electron microprobe analysis reports 14 distinct lead compounds. Particle sizes reported were from 0.2 ??m to 2 ??m in the diameter. The determination of chemical formulae for compounds requires quantitative elemental data for individual particles. It was also assumed that the lead bearing particles analysed were solid (specifically non porous or non fluffy) compounds which occurred as discrete (non aggregate) particles. Intensity data obtained in the laboratory from the excited volume in a 1 ??m diameter sphere of solid lead chloride indicate insufficient precision and sensitivity to obtain chemical formulae as reported in the literature for exhaust emission products.

Physics and chemistry of MoS2 intercalation compounds

NASA Technical Reports Server (NTRS)

Woollam, J. A.; Somoano, R. B.

1977-01-01

An investigation is made of the physics and chemistry of MoS2 intercalation compounds. These compounds may be separated into two groups according to their stoichiometry, structure and superconducting properties. The first group consists of Na, Ca, and Sr intercalates, and the second group consists of K, Rb, and Cs intercalates. Particular attention is given to the structure of the electronic energy band and to the normal state and superconducting properties of these compounds.

Two-electron high potential and high capacity redox active molecules for energy storage applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Jinhua; Zhang, Lu; Burrell, Anthony K.

A non-aqueous redox flow battery includes a catholyte including a compound of formula (I), a compound of formula (II), or a compound of formula (III): ##STR00001## wherein two R groups have the formula X, wherein X is X, wherein X is a group of formula IV-A or IV-B; ##STR00002##

SAGES: A Suite of Freely-Available Software Tools for Electronic Disease Surveillance in Resource-Limited Settings

PubMed Central

Lewis, Sheri L.; Feighner, Brian H.; Loschen, Wayne A.; Wojcik, Richard A.; Skora, Joseph F.; Coberly, Jacqueline S.; Blazes, David L.

2011-01-01

Public health surveillance is undergoing a revolution driven by advances in the field of information technology. Many countries have experienced vast improvements in the collection, ingestion, analysis, visualization, and dissemination of public health data. Resource-limited countries have lagged behind due to challenges in information technology infrastructure, public health resources, and the costs of proprietary software. The Suite for Automated Global Electronic bioSurveillance (SAGES) is a collection of modular, flexible, freely-available software tools for electronic disease surveillance in resource-limited settings. One or more SAGES tools may be used in concert with existing surveillance applications or the SAGES tools may be used en masse for an end-to-end biosurveillance capability. This flexibility allows for the development of an inexpensive, customized, and sustainable disease surveillance system. The ability to rapidly assess anomalous disease activity may lead to more efficient use of limited resources and better compliance with World Health Organization International Health Regulations. PMID:21572957

Schistosomicidal Activity of Alkyl-phenols from the Cashew Anacardium occidentale against Schistosoma mansoni Adult Worms.

PubMed

Alvarenga, Tavane A; de Oliveira, Pollyanna F; de Souza, Julia M; Tavares, Denise C; Andrade E Silva, Márcio L; Cunha, Wilson R; Groppo, Milton; Januário, Ana H; Magalhães, Lizandra G; Pauletti, Patrícia M

2016-11-23

Bioassay-guided study of the ethanol extract from the cashew Anacardium occidentale furnished cardol triene (1), cardol diene (2), anacardic acid triene (3), cardol monoene (4), anacardic acid diene (5), 2-methylcardol triene (6), and 2-methylcardol diene (7). 1D- and 2D-NMR experiments and HRMS analysis confirmed the structures of compounds 1-7. Compounds 2 and 7 were active against Schistosoma mansoni adult worms in vitro, with LC 50 values of 32.2 and 14.5 μM and selectivity indices of 6.1 and 21.2, respectively. Scanning electron microscopy of the tegument of male worms in the presence of compound 7 at 25 μM after 24 h of incubation showed severe damage as well as peeling and reduction in the number of spine tubercles. Transmission electron microscopy analyses revealed swollen mitochondrial membrane, vacuoles, and altered tegument in worms incubated with compound 2 (25 μM after 24 h). Worms incubated with compound 7 (25 μM after 24 h) had lysed interstitial tissue, degenerated mitochondria, and drastically altered tegument. Together, the results indicated that compound 7 presents promising in vitro schistosomicidal activity.

Investigation of metal–dithiolate fold angle effects: Implications for molybdenum and tungsten enzymes

PubMed Central

Joshi, Hemant K.; Cooney, J. Jon A.; Inscore, Frank E.; Gruhn, Nadine E.; Lichtenberger, Dennis L.; Enemark, John H.

2003-01-01

Gas-phase photoelectron spectroscopy and density functional theory have been used to investigate the interactions between the sulfur π-orbitals of arene dithiolates and high-valent transition metals as minimum molecular models of the active site features of pyranopterin Mo/W enzymes. The compounds (Tp*)MoO(bdt) (compound 1), Cp2Mo(bdt) (compound 2), and Cp2Ti(bdt) (compound 3) [where Tp* is hydrotris(3,5-dimethyl-1-pyrazolyl)borate, bdt is 1,2-benzenedithiolate, and Cp is η5- cyclopentadienyl] provide access to three different electronic configurations of the metal, formally d1, d2, and d0, respectively. The gas-phase photoelectron spectra show that ionizations from occupied metal and sulfur based valence orbitals are more clearly observed in compounds 2 and 3 than in compound 1. The observed ionization energies and characters compare very well with those calculated by density functional theory. A “dithiolate-folding-effect” involving an interaction of the metal in-plane and sulfur-π orbitals is proposed to be a factor in the electron transfer reactions that regenerate the active sites of molybdenum and tungsten enzymes. PMID:12655066

Effect of Varying Pnictogen Elements (Pn=N, P, As, Sb, Bi) on the Optoelectronic Properties of SrZn2Pn2

NASA Astrophysics Data System (ADS)

Murtaza, G.; Yousaf, N.; Laref, A.; Yaseen, M.

2018-03-01

Pnictogen-based Zintl compounds have fascinating properties. Nowadays these compounds have gained exceptional interest in thermoelectric and optoelectronic fields. Therefore, in this work the structural, electronic and optical properties of SrZn2Pn2 (Pn=N, P, As, Sb, Bi) compounds were studied using state-of-the-art density functional theory. The optimised lattice parameters (ɑ, c, c/ɑ and bond lengths) are consistent with the experimental results. The bulk moduli and c/a showed a decrease when changing the Pnictogen (Pn) anion from N to Bi in SrZn2Pn2 (Pn=N, P, As, Sb, Bi). The modified Becke-Johnson potential is used for band structure calculations. All compounds show semiconducting behaviour except SrZn2Bi2, which is metallic. Pn-p, Zn-d and Sr-d play an important role in defining the electronic structure of the compounds. The optical conductivity and absorption coefficient strength are high in visible and ultraviolet regions. These band structures and optical properties clearly show that SrZn2Pn2 compounds are potential candidates in the fields of optoelectronic and photonic devices.

PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem.

PubMed

Canny, Stephanie A; Cruz, Yasel; Southern, Mark R; Griffin, Patrick R

2012-01-01

Promiscuity counts allow for a better understanding of a compound's assay activity profile and drug potential. Although PubChem contains a vast amount of compound and assay data, it currently does not have a convenient or efficient method to obtain in-depth promiscuity counts for compounds. PubChem promiscuity fills this gap. It is a Java servlet that uses NCBI Entrez (eUtils) web services to interact with PubChem and provide promiscuity counts in a variety of categories along with compound descriptors, including PAINS-based functional group detection. http://chemutils.florida.scripps.edu/pcpromiscuity southern@scripps.edu

PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem

PubMed Central

Canny, Stephanie A.; Cruz, Yasel; Southern, Mark R.; Griffin, Patrick R.

2012-01-01

Summary: Promiscuity counts allow for a better understanding of a compound's assay activity profile and drug potential. Although PubChem contains a vast amount of compound and assay data, it currently does not have a convenient or efficient method to obtain in-depth promiscuity counts for compounds. PubChem promiscuity fills this gap. It is a Java servlet that uses NCBI Entrez (eUtils) web services to interact with PubChem and provide promiscuity counts in a variety of categories along with compound descriptors, including PAINS-based functional group detection. Availability: http://chemutils.florida.scripps.edu/pcpromiscuity Contact: southern@scripps.edu PMID:22084255

Synthetic Aziridines in Medicinal Chemistry: A Mini-Review.

PubMed

Singh, Girija S

2016-01-01

Azaheterocyclic compounds are well-known to have diverse types of biological activity. Among them, azacyclopropanes, commonly referred as aziridines, occupy a prominent place in synthetic organic and medicinal chemistry due to its occurrence in natural resources, complexity involved in synthesis due to ring-strain, building blocks in organic synthesis, and its biological properties. Several novel compounds containing aziridine ring have been designed and synthesized recently by medicinal chemists for evaluating their biological profile. A number of compounds are reported as cysteine protease inhibitors, antibacterial, antifungal, anticancer, antileishmanial, and antimalarial agents. This review article summarizes the biological activity of such compounds. The preparation of such compounds is also described.

Preventive and Therapeutic Effects of Chinese Herbal Compounds against Hepatocellular Carcinoma.

PubMed

Hu, Bing; An, Hong-Mei; Wang, Shuang-Shuang; Chen, Jin-Jun; Xu, Ling

2016-01-27

Traditional Chinese Medicines, unique biomedical and pharmaceutical resources, have been widely used for hepatocellular carcinoma (HCC) prevention and treatment. Accumulated Chinese herb-derived compounds with significant anti-cancer effects against HCC have been identified. Chinese herbal compounds are effective in preventing carcinogenesis, inhibiting cell proliferation, arresting cell cycle, inducing apoptosis, autophagy, cell senescence and anoikis, inhibiting epithelial-mesenchymal transition, metastasis and angiogenesis, regulating immune function, reversing drug resistance and enhancing the effects of chemotherapy in HCC. This paper comprehensively reviews these compounds and their effects on HCC. Finally, the perspectives and rational application of herbal compounds for HCC management are discussed.

PCM/TD-DFT analysis of 1-bromo-2,3-dichlorobenzene--a combined study of experimental (FT-IR and FT-Raman) and theoretical calculations.

PubMed

Arivazhagan, M; Muniappan, P; Meenakshi, R; Rajavel, G

2013-03-15

This study represents an integral approach towards understanding the electronic and structural aspects of 1-bromo-2,3-dichlorobenzene (BDCB). The experimental spectral bands were structurally assigned with the theoretical calculation, and the thermodynamic properties of the studied compound were obtained from the theoretically calculated frequencies. The relationship between the structure and absorption spectrum and effects of solvents have been discussed. It turns that the hybrid PBE1PBE functional with 6-311+G(d,p) basis provide reliable λ(max) when solvent effects are included in the model. The NBO analysis reveals that the studied compound presents a structural characteristic of electron-transfer within the compound. The frontier molecular orbitals (HOMO-LUMO) are responsible for the electron polarization and electron-transfer properties. The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MESP). Besides, (13)C and (1)H have been calculated using the gauge-invariant atomic orbital (GIAO) method. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. Furthermore, the studied compound can be used as a good nonlinear optical material due to the higher value of first hyper polarizability (5.7 times greater than that of urea (0.37289×10(-30) esu)). Finally, it is worth to mentioning that solvent induces a considerable red shift of the absorption maximum going from the gas phase, and a slight blue shift of the transition S(0)→S(1) going from less polar to more polar solvents. Copyright © 2012 Elsevier B.V. All rights reserved.

Narrow chaotic compound autoionizing states in atomic spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Flambaum, V.V.; Gribakina, A.A.; Gribakin, G.F.

1996-09-01

Simultaneous excitation of several valence electrons in atoms gives rise to a dense spectrum of compound autoionizing states (AIS). These states are almost chaotic superpositions of large numbers of many-electron basis states built of single-electron orbitals. The mean level spacing {ital D} between such states is very small (e.g., {ital D}{lt}0.01 eV for the numerical example of {ital J}{sup {pi}}=4{sup {minus}} states of Ce just above the ionization threshold). The autoionization widths of these states estimated by perturbations, {gamma}=2{pi}{vert_bar}{ital W}{vert_bar}{sup 2}, where {ital W} is the Coulomb matrix element coupling the AIS to the continuum, are also small, but comparablemore » with {ital D} in magnitude: {gamma}{approximately}{ital D}. Hence the nonperturbative interaction of AIS with each other via the continuum is very essential. It suppresses greatly the widths of the autoionizing resonances ({Gamma}{approx_equal}{ital D}{sup 2}/3{gamma}{lt}{ital D}), and leads to the emergence of a {open_quote}{open_quote}collective{close_quote}{close_quote} doorway state which accumulates a large share of the total width. This state is in essence a modified single-particle continuum decoupled from the resonances due to its large width. Narrow compound AIS should be a common feature of atomic spectra at energies sufficient for excitation of several electrons above the ground-state configuration. The narrow resonances can be observed as peaks in the photoabsorption, or, in electron-ion scattering, as Fano-type profiles on the background provided by the wide doorway-state resonance. It is also shown that the statistics of electromagnetic and autoionization amplitudes involving compound states are close to Gaussian. {copyright} {ital 1996 The American Physical Society.}« less

Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds.

PubMed

Marković, Svetlana; Tošović, Jelena

2015-09-03

The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.

Tuning the electronic hybridization in the heavy fermion cage compound YbFe2Zn20 with Cd doping

NASA Astrophysics Data System (ADS)

Cabrera-Baez, M.; Ribeiro, R. A.; Avila, M. A.

2016-09-01

The tuning of the electronic properties of heavy fermion compounds by chemical substitution provides excellent opportunities for further understanding the physics of hybridized ions in crystal lattices. Here we present an investigation on the effects of Cd doping in flux-grown single crystals of the complex intermetallic cage compound YbFe2Zn20, which has been described as a heavy fermion with a Sommerfeld coefficient of 535 mJ mol-1 · K-2. The substitution of Cd for Zn disturbs the system by expanding the unit cell and, in this case, the size of the Zn cages that surround the Yb and Fe. With an increasing amount of Cd, the hybridization between the Yb 4f electrons and the conduction electrons is weakened, as shown by a decrease in the Sommerfeld coefficient, which should be accompanied by a valence shift of the Yb3+ due to the negative chemical pressure effect. This scenario is also supported by the low temperature DC magnetic susceptibility, which is gradually suppressed and shows an increment of the Kondo temperature, based on a shift to higher temperatures of the characteristic broad susceptibility peak. Furthermore, the DC resistivity decreases with the isoelectronic substitution of Cd for Zn, contrary to expectations in an increasingly disordered system, and implying that the valence shift is not related to charge carrier doping. The combined results demonstrate the excellent complementarity between positive physical pressure and negative chemical pressure, and point to a rich playground for exploring the physics and chemistry of strongly correlated electron systems in the general family of Zn20 compounds, despite their structural complexity.

Structural and electronic properties of the V-V compounds isoelectronic to GaN and isostructural to gray arsenic

NASA Astrophysics Data System (ADS)

Yang, Zhao; Han, Dan; Chen, Guohong; Chen, Shiyou

2018-03-01

The III-V binary compound semiconductors such as GaN, GaP, InN and InP have extensive applications in various optoelectronic, microwave and power-electronic devices. Using first-principles calculation, we systematically studied the structural and electronic properties of the V-V binary compounds (BiN, BiP, SbN and SbP) that are isoelectronic to GaN, GaP, InN and InP if Bi and Sb are in the +3 valence state. Interestingly, we found that the ground-state structures of BiP, SbN and SbP have the R-3m symmetry and are isostructural to the layered structure of gray arsenic, whereas BiN prefers a different ground-state structure with the C2 symmetry. Electronic structure calculations showed that the bulk BiN is a narrow bandgap semiconductor for its bandgap is about 0.2 eV. In contrast, BiP, SbN and SbP are metallic. The layered ground-state structure of the V-V binary compounds motivates us to study the electronic properties of their few-layer structures. As the structure becomes monolayer, their bandgaps increase significantly and are all in the range from about 1 eV to 1.7 eV, which are comparative to the bandgap of the monolayer gray arsenic. The monolayer BiP, SbN and SbP have indirect bandgaps, and they show a semiconductor-metal transition as the number of layers increase. Interestingly, the monolayer BiP has the largest splitting (350 meV) of the CBM valley, and thus may have potential application in novel spintronics and valleytronics devices.

The Electron Microscopy Outreach Program: A Web-based resource for research and education.

PubMed

Sosinsky, G E; Baker, T S; Hand, G; Ellisman, M H

1999-01-01

We have developed a centralized World Wide Web (WWW)-based environment that serves as a resource of software tools and expertise for biological electron microscopy. A major focus is molecular electron microscopy, but the site also includes information and links on structural biology at all levels of resolution. This site serves to help integrate or link structural biology techniques in accordance with user needs. The WWW site, called the Electron Microscopy (EM) Outreach Program (URL: http://emoutreach.sdsc.edu), provides scientists with computational and educational tools for their research and edification. In particular, we have set up a centralized resource containing course notes, references, and links to image analysis and three-dimensional reconstruction software for investigators wanting to learn about EM techniques either within or outside of their fields of expertise. Copyright 1999 Academic Press.

Electronic structure reconstruction across the antiferromagnetic transition in TaFe₁̣₂₃Te₃ spin ladder

DOE PAGES

Xu, Min; Wang, Li -Min; Peng, Rui; ...

2015-02-01

With angle-resolved photoemission spectroscopy, we studied the electronic structure of TaFe₁̣₂₃Te₃, a two-leg spin ladder compound with a novel antiferromagnetic ground state. Quasi-two-dimensional Fermi surface is observed, with sizable inter-ladder hopping. Moreover, instead of observing an energy gap at the Fermi surface in the antiferromagnetic state, we observed the shifts of various bands. Combining these observations with density-functional-theory calculations, we propose that the large scale reconstruction of the electronic structure, caused by the interactions between coexisting itinerant electrons and local moments, is most likely the driving force of the magnetic transition. Thus TaFe₁̣₂₃Te₃ serves as a simpler platform that containsmore » similar ingredients as the parent compounds of iron-based superconductors.« less

High pressure and synchrotron radiation studies of solid state electronic instabilities. Final technial report, May 1, 1984--April 1987

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pifer, J.H.; Croft, M.C.

This report discusses Eu and General Valence Instabilities; Ce Problem: L{sub 3} Spectroscopy Emphasis; Bulk Property Emphasis; Transition Metal Compound Electronic Structure; Electronic Structure-Phonon Coupling Studies; High Temperature Superconductivity and Oxide Materials; and Novel Materials Collaboration with Chemistry.

Structural, electronic and magnetic properties of Cd1-xTMxS (TM=Co and V) by ab-initio calculations

NASA Astrophysics Data System (ADS)

Yahi, Hakima; Meddour, Athmane

2016-03-01

The structural, electronic and ferromagnetic properties of Cd1-xTMxS (TM=Co and V) compounds at x=0.25, 0.50 and 0.75 in zinc blende (B3) phase, have been investigated using all-electron full-potential linear muffin tin orbital (FP-LMTO) calculations within the frame work of the density functional theory and the generalized gradient approximation. The electronic properties exhibit half-metallic behavior at x=0.25, 0.50, and 0.75 for Cd1-xVxS and x=0.25 and 0.50 for Cd1-xCoxS, while Cd1-xCoxS with x=0.75 is nearly half-metallic. The calculated magnetic moment per substituted transition metal (TM) atom for half-metallic compounds is found to be 3 μB, whereas that of a nearly half-metallic compound is 2.29 μB. The analysis of band structure and density of states shows that the TM-3d states play a key role in generating spin-polarization and magnetic moment in these compounds. Furthermore, we establish that the p-d hybridization reduces the local magnetic moment of Co and enhances that of V from their free space charge value of 3 μB and creates small local magnetic moments on nonmagnetic Cd and S sites. The exchange constant N0α and N0β have been calculated to validate the effects resulting from exchange splitting process.

Electron Effective-Attenuation-Length Database

National Institute of Standards and Technology Data Gateway

SRD 82 NIST Electron Effective-Attenuation-Length Database (PC database, no charge)   This database provides values of electron effective attenuation lengths (EALs) in solid elements and compounds at selected electron energies between 50 eV and 2,000 eV. The database was designed mainly to provide EALs (to account for effects of elastic-eletron scattering) for applications in surface analysis by Auger-electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS).

Anaerobic Catabolism of Aromatic Compounds: a Genetic and Genomic View

PubMed Central

Carmona, Manuel; Zamarro, María Teresa; Blázquez, Blas; Durante-Rodríguez, Gonzalo; Juárez, Javier F.; Valderrama, J. Andrés; Barragán, María J. L.; García, José Luis; Díaz, Eduardo

2009-01-01

Summary: Aromatic compounds belong to one of the most widely distributed classes of organic compounds in nature, and a significant number of xenobiotics belong to this family of compounds. Since many habitats containing large amounts of aromatic compounds are often anoxic, the anaerobic catabolism of aromatic compounds by microorganisms becomes crucial in biogeochemical cycles and in the sustainable development of the biosphere. The mineralization of aromatic compounds by facultative or obligate anaerobic bacteria can be coupled to anaerobic respiration with a variety of electron acceptors as well as to fermentation and anoxygenic photosynthesis. Since the redox potential of the electron-accepting system dictates the degradative strategy, there is wide biochemical diversity among anaerobic aromatic degraders. However, the genetic determinants of all these processes and the mechanisms involved in their regulation are much less studied. This review focuses on the recent findings that standard molecular biology approaches together with new high-throughput technologies (e.g., genome sequencing, transcriptomics, proteomics, and metagenomics) have provided regarding the genetics, regulation, ecophysiology, and evolution of anaerobic aromatic degradation pathways. These studies revealed that the anaerobic catabolism of aromatic compounds is more diverse and widespread than previously thought, and the complex metabolic and stress programs associated with the use of aromatic compounds under anaerobic conditions are starting to be unraveled. Anaerobic biotransformation processes based on unprecedented enzymes and pathways with novel metabolic capabilities, as well as the design of novel regulatory circuits and catabolic networks of great biotechnological potential in synthetic biology, are now feasible to approach. PMID:19258534

Redox cycling compounds generate H2O2 in HTS buffers containing strong reducing reagents – real hits or promiscuous artifacts?

PubMed Central

Johnston, Paul A.

2010-01-01

Redox cycling compounds (RCCs) generate µM concentrations of hydrogen peroxide (H2O2) in the presence of strong reducing agents, common buffer components used to maintain the catalytic activity and/or folding of target proteins for high throughput screening (HTS) assays. H2O2 generated by RCCs can indirectly inhibit the catalytic activity of proteins by oxidizing accessible cysteine, tryptophan, methionine, histidine or selenocysteine residues, and indeed several important classes of protein targets are susceptible to H2O2-mediated inactivation; protein tyrosine phosphatases, cysteine proteases, and metalloenzymes. The main sources of H2O2 in cells are the Nox enzyme/SOD systems, peroxisome metabolism, and the autoxidation of reactive chemicals by enzyme mediated redox cycling at both the microsomal and mitochondrial sites of electron transport. Given the role of H2O2 as a second messenger involved in the regulation of many signaling pathways it is hardly surprising that compounds which can generate intracellular H2O2 by enzyme mediated redox cycling would have pleiotropic effects. RCCs can therefore have serious negative consequences for the probe and/or lead generation process: primary HTS assay hit rates may be inflated by RCC false positives; critical resources will be diverted to develop and implement follow up assays to distinguish RCCs from real hits; and screening databases will become annotated with the promiscuous activity of RCCs. In an attempt to mitigate the serious impact of RCCs on probe and lead generation, two groups have independently developed assays to indentify RCCs. PMID:21075044

Quantum chemical studies of estrogenic compounds

USDA-ARS?s Scientific Manuscript database

Quantum chemical methods are potent tools to provide information on the chemical structure and electronic properties of organic molecules. Modern computational chemistry methods have provided a great deal of insight into the binding of estrogenic compounds to estrogenic receptors (ER), an important ...

First-principles study on the structure, elastic properties, hardness and electronic structure of TMB4 (TM=Cr, Re, Ru and Os) compounds

NASA Astrophysics Data System (ADS)

Pan, Y.; Zheng, W. T.; Guan, W. M.; Zhang, K. H.; Fan, X. F.

2013-11-01

The structural formation, elastic properties, hardness and electronic structure of TMB4 (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C22 for these compounds is almost two times bigger than the C11 and C33. The intrinsic hardness, shear modulus and Young's modulus are calculated to be in a sequence of CrB4>ReB4>RuB4>OsB4, and the Poisson's ratio and B/G ratio of TMB4 follow the order of CrB4

Electronic, magnetic properties and phase diagrams of system with Fe4N compound: An ab initio calculations and Monte Carlo study

NASA Astrophysics Data System (ADS)

Masrour, R.; Jabar, A.; Hlil, E. K.

2018-05-01

Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate the electronic and magnetic properties of the Fe4N compound. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between Fe(I) and Fe(II) in Fe4N compound. We have used the obtained data from abinitio calculations as an input in Monte Carlo simulation to calculate the magnetic properties of this compounds such as the ground state phase diagrams, total and partial magnetization of Fe(I) and Fe(II) as well as the transition temperatures are computed. The variation of magnetization with the crystal field are also studied. The magnetic hysteresis cycle of the same Fe4N compound are determined for different values of temperatures and crystal field values. The two-step hysteresis loop are evidenced, which is typical for Fe4N structure. The ferromagnetic and superparamagnetic phase is observed as well.

Oxidation of aromatic contaminants coupled to microbial iron reduction

USGS Publications Warehouse

Lovley, D.R.; Baedecker, M.J.; Lonergan, D.J.; Cozzarelli, I.M.; Phillips, E.J.P.; Siegel, D.I.

1989-01-01

THE contamination of sub-surface water supplies with aromatic compounds is a significant environmental concern1,2. As these contaminated sub-surface environments are generally anaerobic, the microbial oxidation of aromatic compounds coupled to nitrate reduction, sulphate reduction and methane production has been studied intensively1-7. In addition, geochemical evidence suggests that Fe(III) can be an important electron acceptor for the oxidation of aromatic compounds in anaerobic groundwater. Until now, only abiological mechanisms for the oxidation of aromatic compounds with Fe(III) have been reported8-12. Here we show that in aquatic sediments, microbial activity is necessary for the oxidation of model aromatic compounds coupled to Fe(III) reduction. Furthermore, a pure culture of the Fe(III)-reducing bacterium GS-15 can obtain energy for growth by oxidizing benzoate, toluene, phenol or p-cresol with Fe(III) as the sole electron acceptor. These results extend the known physiological capabilities of Fe(III)-reducing organisms and provide the first example of an organism of any type which can oxidize an aromatic hydrocarbon anaerobically. ?? 1989 Nature Publishing Group.

Using Electronic Information Resources Centers by Faculty Members at University Education: Competencies, Needs and Challenges

ERIC Educational Resources Information Center

Abouelenein, Yousri

2017-01-01

This study aimed at investigating the factual situation of electronic information resources centers to faculty members at university education. Competencies that faculty members should possess regarding this issue were determined. Also their needs for (scientific research skills and teaching) were assessed. In addition, problems that hinder their…

18 CFR 154.4 - Electronic filing of tariffs and related materials.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 18 Conservation of Power and Water Resources 1 2010-04-01 2010-04-01 false Electronic filing of tariffs and related materials. 154.4 Section 154.4 Conservation of Power and Water Resources FEDERAL... the contents are true to the best knowledge and belief of the signer, and that the signer possesses...

Measures for Electronic Resources (E-Metrics). Complete Set.

ERIC Educational Resources Information Center

Association of Research Libraries, Washington, DC.

The Association of Research Libraries (ARL) E-Metrics study was designed as an 18-month project in three phases: an inventory of what libraries were already doing about data collection for electronic resources and an identification of any libraries that could provide best practice; identifying and testing data elements that could be collected and…

Redesign of Library Workflows: Experimental Models for Electronic Resource Description.

ERIC Educational Resources Information Center

Calhoun, Karen

This paper explores the potential for and progress of a gradual transition from a highly centralized model for cataloging to an iterative, collaborative, and broadly distributed model for electronic resource description. The purpose is to alert library managers to some experiments underway and to help them conceptualize new methods for defining,…

Technical Communicator: A New Model for the Electronic Resources Librarian?

ERIC Educational Resources Information Center

Hulseberg, Anna

2016-01-01

This article explores whether technical communicator is a useful model for electronic resources (ER) librarians. The fields of ER librarianship and technical communication (TC) originated and continue to develop in relation to evolving technologies. A review of the literature reveals four common themes for ER librarianship and TC. While the…

Managing Electronic Resources: A Survey of Current Practices in Academic Libraries.

ERIC Educational Resources Information Center

Shaw, Beth Hansen

This document reports results of an online survey that examined practices and procedures in the management of electronic resources in 65 academic library reference departments. Responses are related to: (1) student population; (2) library use by community people; (3) number of public access workstations, workstations with World Wide Web access,…

Telecommunications Handbook: Connecting to NEWTON. Version 1.4.

ERIC Educational Resources Information Center

Baker, Christopher; And Others

This handbook was written for use with the Argonne National Laboratory's electronic bulletin board system (BBS) called NEWTON, which is designed to create an electronic network that will link scientists, teachers, and students with the many diversified resources of the Argonne National Laboratory. The link to Argonne will include such resources as…

Selection and Presentation of Commercially Available Electronic Resources: Issues and Practices.

ERIC Educational Resources Information Center

Jewell, Timothy D.

This report focuses on practices related to the selection and presentation of commercially available electronic resources. As part of the Digital Library Federation's Collection Practices Initiative, the report also shares the goal of identifying and propagating practices that support the growth of sustainable and scalable collections. It looks in…

Usage Data for Electronic Resources: A Comparison between Locally Collected and Vendor-Provided Statistics.

ERIC Educational Resources Information Center

Duy, Joanna; Vaughan, Liwen

2003-01-01

Vendor-provided electronic resource usage statistics are not currently standardized across vendors. This study investigates the feasibility of using locally collected data to check the reliability of vendor-provided data. Vendor-provided data were compared with local data collected from North Carolina State University (NCSU) Libraries' Web…

Capillary atmospheric pressure electron capture ionization (cAPECI): a highly efficient ionization method for nitroaromatic compounds.

PubMed

Derpmann, Valerie; Mueller, David; Bejan, Iustinian; Sonderfeld, Hannah; Wilberscheid, Sonja; Koppmann, Ralf; Brockmann, Klaus J; Benter, Thorsten

2014-03-01

We report on a novel method for atmospheric pressure ionization of compounds with elevated electron affinity (e.g., nitroaromatic compounds) or gas phase acidity (e.g., phenols), respectively. The method is based on the generation of thermal electrons by the photo-electric effect, followed by electron capture of oxygen when air is the gas matrix yielding O2(-) or of the analyte directly with nitrogen as matrix. Charge transfer or proton abstraction by O2(-) leads to the ionization of the analytes. The interaction of UV-light with metals is a clean method for the generation of thermal electrons at atmospheric pressure. Furthermore, only negative ions are generated and neutral radical formation is minimized, in contrast to discharge- or dopant assisted methods. Ionization takes place inside the transfer capillary of the mass spectrometer leading to comparably short transfer times of ions to the high vacuum region of the mass spectrometer. This strongly reduces ion transformation processes, resulting in mass spectra that more closely relate to the neutral analyte distribution. cAPECI is thus a soft and selective ionization method with detection limits in the pptV range. In comparison to standard ionization methods (e.g., PTR), cAPECI is superior with respect to both selectivity and achievable detection limits. cAPECI demonstrates to be a promising ionization method for applications in relevant fields as, for example, explosives detection and atmospheric chemistry.

Microbial bio-fuels: a solution to carbon emissions and energy crisis.

PubMed

Kumar, Arun; Kaushal, Sumit; Saraf, Shubhini A; Singh, Jay Shankar

2018-06-01

Increasing energy demand, limited fossil fuel resources and climate change have prompted development of alternative sustainable and economical fuel resources such as crop-based bio-ethanol and bio-diesel. However, there is concern over use of arable land that is used for food agriculture for creation of biofuel. Thus, there is a renewed interest in the use of microbes particularly microalgae for bio-fuel production. Microbes such as micro-algae and cyanobacteria that are used for biofuel production also produce other bioactive compounds under stressed conditions. Microbial agents used for biofuel production also produce bioactive compounds with antimicrobial, antiviral, anticoagulant, antioxidant, antifungal, anti-inflammatory and anticancer activity. Because of importance of such high-value compounds in aquaculture and bioremediation, and the potential to reduce carbon emissions and energy security, the biofuels produced by microbial biotechnology might substitute the crop-based bio-ethanol and bio-diesel production.

Resources and biological activities of natural polyphenols.

PubMed

Li, An-Na; Li, Sha; Zhang, Yu-Jie; Xu, Xiang-Rong; Chen, Yu-Ming; Li, Hua-Bin

2014-12-22

The oxidative stress imposed by reactive oxygen species (ROS) plays an important role in many chronic and degenerative diseases. As an important category of phytochemicals, phenolic compounds universally exist in plants, and have been considered to have high antioxidant ability and free radical scavenging capacity, with the mechanism of inhibiting the enzymes responsible for ROS production and reducing highly oxidized ROS. Therefore, phenolic compounds have attracted increasing attention as potential agents for preventing and treating many oxidative stress-related diseases, such as cardiovascular diseases, cancer, ageing, diabetes mellitus and neurodegenerative diseases. This review summarizes current knowledge of natural polyphenols, including resource, bioactivities, bioavailability and potential toxicity.

Resources and Biological Activities of Natural Polyphenols

PubMed Central

Li, An-Na; Li, Sha; Zhang, Yu-Jie; Xu, Xiang-Rong; Chen, Yu-Ming; Li, Hua-Bin

2014-01-01

The oxidative stress imposed by reactive oxygen species (ROS) plays an important role in many chronic and degenerative diseases. As an important category of phytochemicals, phenolic compounds universally exist in plants, and have been considered to have high antioxidant ability and free radical scavenging capacity, with the mechanism of inhibiting the enzymes responsible for ROS production and reducing highly oxidized ROS. Therefore, phenolic compounds have attracted increasing attention as potential agents for preventing and treating many oxidative stress-related diseases, such as cardiovascular diseases, cancer, ageing, diabetes mellitus and neurodegenerative diseases. This review summarizes current knowledge of natural polyphenols, including resource, bioactivities, bioavailability and potential toxicity. PMID:25533011

Occurrence and spatial distribution of maytansinoids in Putterlickia pyracantha, an unexplored resource of anticancer compounds.

PubMed

Eckelmann, Dennis; Kusari, Souvik; Spiteller, Michael

2016-09-01

Maytansinoids possess remarkable antibiotic activities along with high cytotoxicity, many of which are currently used (or in clinical trials) in the treatment of breast cancer. Celastraceous plants and their associated microorganisms serve as an important resource of maytansinoids. Here, we report the occurrence and structural elucidation of several maytansinoids in Putterlickia pyracantha plants bioprospected in South Africa. In addition to maytansine, which is already known to be present in this species, we show the presence of maytanprine, maytanbutine, maytanvaline, normaytancyprine and an abundant maytansine precursor in different tissues using high-resolution mass spectrometry. Furthermore, we identified two new hydroxylated maytansinoids by HRMS(2) analyses. We also employed MALDI-imaging-HRMS to study the spatial distribution and localization of the maytansinoids within the different plant tissues. On the one hand, the fragmentation pathways of the maytansinoids we report herein using HRMS(n) will allow quick identification of these compounds in the future without isolating from the natural resources. On the other hand, MALDI-imaging-HRMS revealed insights into the plausible ecological roles and biosynthetic pathways of these compounds in P. pyracantha plants. Copyright © 2016 Elsevier B.V. All rights reserved.

40 CFR 60.661 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... organic compounds (TOC) means those compounds measured according to the procedures in § 60.664(b)(4). For... required in § 60.664(d)(5) and § 60.664(e); and TOC concentration as required in § 60.665(b)(4) and § 60... total resource requirement per unit reduction of TOC associated with an individual distillation vent...

[Preparation and application on compound excipient of sodium stearyl fumarate and plasdone S-630].

PubMed

Jiang, Yan-Rong; Zhang, Zhen-Hai; Jia, Xiao-Bin

2013-01-01

The compound excipient containing sodium stearyl fumarate and plasdone S-630 was prepared by applying spray drying method. The basic physical properties of compound excipient were studied by solubility test, scanning electron microscope, differential scanning calorimeter, X-ray diffraction and Fourier transform infra-red spectroscopy. The effect of compound excipient on moisture absorption and ferulic acid in vitro dissolution of spray drying power of angelica were investigated. The results showed that the chemical constituents of compound excipient did not change before and after spray drying. The water soluble compound excipient can improve significantly moisture absorption and has application prospect.

Synthesis and cytotoxicity of 2,5-dihydroxychalcones and related compounds.

PubMed

Nam, Nguyen-Hai; Hong, Dong-Ho; You, Young-Jae; Kim, Yong; Bang, Seong-Cheol; Kim, Hwan-Mook; Ahn, Byung-Zun

2004-06-01

A series of 2, 5-dihydroxychalcones and related compounds were synthesized, and their cytotoxicities against tumor cell lines and human umbilical venous endothelial cells (HUVEC) evaluated. It was found that chalcones, with electron-withdrawing substituents on an A ring, exhibited significant cytotoxicities. Among the synthesized compounds, 2'-chloro-2, 5-dihydroxychalcone (9) was most potent, with an IC50 value as low as 0.31 microg/mL. This compound also exhibited a significant cytotoxic selectivity toward HUVEC.

African medicinal plants and their derivatives: Current efforts towards potential anti-cancer drugs.

PubMed

Mbele, Mzwandile; Hull, Rodney; Dlamini, Zodwa

2017-10-01

Cancer is a leading cause of mortality and morbidity worldwide and second only to cardiovascular diseases. Cancer is a challenge in African countries because generally there is limited funding available to deal with the cancer epidemic and awareness and this should be prioritised and all possible resources should be utilized to prevent and treat cancer. The current review reports on the role of African medicinal plants in the treatment of cancer, and also outlines methodologies that can also be used to achieve better outcomes for cancer treatment. This review outlines African medicinal plants, isolated compounds and technologies that can be used to advance cancer research. Chemical structures of isolated compounds have an important role in anti-cancer treatments; new technologies and methods may assist to identify more properties of African medicinal plants and the treatment of cancer. In conclusion, African medicinal plants have shown their potential as enormous resources for novel cytotoxicity compounds. Finally it has been noted that the cytotoxicity depends on the chemical structural arrangements of African medicinal plants compounds. Copyright © 2017 Elsevier Inc. All rights reserved.

MOSAIC: a chemical-genetic interaction data repository and web resource for exploring chemical modes of action.

PubMed

Nelson, Justin; Simpkins, Scott W; Safizadeh, Hamid; Li, Sheena C; Piotrowski, Jeff S; Hirano, Hiroyuki; Yashiroda, Yoko; Osada, Hiroyuki; Yoshida, Minoru; Boone, Charles; Myers, Chad L

2018-04-01

Chemical-genomic approaches that map interactions between small molecules and genetic perturbations offer a promising strategy for functional annotation of uncharacterized bioactive compounds. We recently developed a new high-throughput platform for mapping chemical-genetic (CG) interactions in yeast that can be scaled to screen large compound collections, and we applied this system to generate CG interaction profiles for more than 13 000 compounds. When integrated with the existing global yeast genetic interaction network, CG interaction profiles can enable mode-of-action prediction for previously uncharacterized compounds as well as discover unexpected secondary effects for known drugs. To facilitate future analysis of these valuable data, we developed a public database and web interface named MOSAIC. The website provides a convenient interface for querying compounds, bioprocesses (Gene Ontology terms) and genes for CG information including direct CG interactions, bioprocesses and gene-level target predictions. MOSAIC also provides access to chemical structure information of screened molecules, chemical-genomic profiles and the ability to search for compounds sharing structural and functional similarity. This resource will be of interest to chemical biologists for discovering new small molecule probes with specific modes-of-action as well as computational biologists interested in analysing CG interaction networks. MOSAIC is available at http://mosaic.cs.umn.edu. hisyo@riken.jp, yoshidam@riken.jp, charlie.boone@utoronto.ca or chadm@umn.edu. Supplementary data are available at Bioinformatics online.

An overview of suite for automated global electronic biosurveillance (SAGES)

NASA Astrophysics Data System (ADS)

Lewis, Sheri L.; Feighner, Brian H.; Loschen, Wayne A.; Wojcik, Richard A.; Skora, Joseph F.; Coberly, Jacqueline S.; Blazes, David L.

2012-06-01

Public health surveillance is undergoing a revolution driven by advances in the field of information technology. Many countries have experienced vast improvements in the collection, ingestion, analysis, visualization, and dissemination of public health data. Resource-limited countries have lagged behind due to challenges in information technology infrastructure, public health resources, and the costs of proprietary software. The Suite for Automated Global Electronic bioSurveillance (SAGES) is a collection of modular, flexible, freely-available software tools for electronic disease surveillance in resource-limited settings. One or more SAGES tools may be used in concert with existing surveillance applications or the SAGES tools may be used en masse for an end-to-end biosurveillance capability. This flexibility allows for the development of an inexpensive, customized, and sustainable disease surveillance system. The ability to rapidly assess anomalous disease activity may lead to more efficient use of limited resources and better compliance with World Health Organization International Health Regulations.

Experimental study of the Ca-Mg-Zn system using diffusion couples and key alloys

NASA Astrophysics Data System (ADS)

Zhang, Yi-Nan; Kevorkov, Dmytro; Bridier, Florent; Medraj, Mamoun

2011-03-01

Nine diffusion couples and 32 key samples were prepared to map the phase diagram of the Ca-Mg-Zn system. Phase relations and solubility limits were determined for binary and ternary compounds using scanning electron microscopy, electron probe microanalysis and x-ray diffraction (XRD). The crystal structure of the ternary compounds was studied by XRD and electron backscatter diffraction. Four ternary intermetallic (IM) compounds were identified in this system: Ca3MgxZn15-x (4.6<=x<=12 at 335 °C, IM1), Ca14.5Mg15.8Zn69.7 (IM2), Ca2Mg5Zn13 (IM3) and Ca1.5Mg55.3Zn43.2 (IM4). Three binary compounds were found to have extended solid solubility into ternary systems: CaZn11, CaZn13 and Mg2Ca form substitutional solid solutions where Mg substitutes for Zn atoms in the first two compounds, and Zn substitutes for both Ca and Mg atoms in Mg2Ca. The isothermal section of the Ca-Mg-Zn phase diagram at 335 °C was constructed on the basis of the obtained experimental results. The morphologies of the diffusion couples in the Ca-Mg-Zn phase diagram at 335 °C were studied. Depending on the terminal compositions of the diffusion couples, the two-phase regions in the diffusion zone have either a tooth-like morphology or contain a matrix phase with isolated and/or dendritic precipitates.

Method for detection of selected chemicals in an open environment

NASA Technical Reports Server (NTRS)

Duong, Tuan (Inventor); Ryan, Margaret (Inventor)

2009-01-01

The present invention relates to a space-invariant independent component analysis and electronic nose for detection of selective chemicals in an unknown environment, and more specifically, an approach to analysis of sensor responses to mixtures of unknown chemicals by an electronic nose in an open and changing environment. It is intended to fill the gap between an alarm, which has little or no ability to distinguish among chemical compounds causing a response, and an analytical instrument, which can distinguish all compounds present but with no real-time or continuous event monitoring ability.

Homestead Valley, California, aftershocks (March 17-18, 1979) recorded on portable seismographs

USGS Publications Warehouse

Perry-Huston, Sue; Eberhart-Phillips, Donna

1994-01-01

A method for the determination of chlorinated organic compounds in aquatic tissue by dual capillary-column gas chromatography with electron- capture detection is described. Whole-body-fish or corbicula tissue is homogenized, Soxhlet extracted, lipid removed by gel permeation chromatography, and fractionated using alumina/silica adsorption chromatography. The extracts are analyzed by dissimilar capillary-column gas chromatography with electron-capture detection. The method reporting limits are 5 micrograms per kilogram (ug/kg) for chlorinated compounds, 50 ug/kg for polychlorinated biphenyls, and 200 ug/kg for toxaphene.

Anaerobic Metabolism and Bioremediation of Explosives-Contaminated Soil

NASA Astrophysics Data System (ADS)

Boopathy, Raj

Nitroaromatic compounds pollute soil, water, and food via use of pesticides, plastics, pharmaceuticals, landfill dumping of industrial wastes, and the military use of explosives. Biotransformation of trinitrotoluene and other nitroaromatics by aerobic bacteria in the laboratory has been frequently reported, but the anaerobic bacterial metabolism of nitroaromatics has not been studied as extensively perhaps due to the difficulty in working with anaerobic cultures and the slow growth of anaerobes. Sulfate-reducing and methanogenic bacteria can metabolize nitroaromatic compounds under anaerobic conditions if appropriate electron donors and electron acceptors are present in the environment.

The impact of library instruction: do first-year medical students use library resources specifically highlighted during instructional sessions?*

PubMed Central

Rafferty, Ryan S.

2013-01-01

Objectives: The research sought to determine if first-year medical students consulted and cited resources specifically highlighted during library instructional sessions. Methods: Students attended a library resources instructional session. Resources that pertained to the students' assignment were demonstrated and discussed. The students created a report including citations from relevant literature. The citations were analyzed and categorized as: a resource discussed at the instructional session, a resource found on the course LibGuide, a library resource, course material, or some other resource. All citations were subcategorized as print or electronic. Results: Three years (2008–2011) of data analyzing 2,983 citations showed that 49.55% of all citations were from resources discussed during library instructional sessions; 21.86% came from resources with links on the course LibGuide; 77.51% were from library resources; and 90.68% came from electronic resources. Conclusion: Students cited resources specifically highlighted during library instructional sessions for their assignments. The percentage of all citations coming from resources highlighted during the instructional sessions or found on the course LibGuide indicates that library instruction had an impact on the students' work. PMID:23930092

Electron-rich triphenylamine-based sensors for picric acid detection.

PubMed

Chowdhury, Aniket; Mukherjee, Partha Sarathi

2015-04-17

This paper demonstrates the role of solvent in selectivity and sensitivity of a series of electron-rich compounds for the detection of trace amounts of picric acid. Two new electron-rich fluorescent esters (6, 7) containing a triphenylamine backbone as well as their analogous carboxylic acids (8, 9) have been synthesized and characterized. Fluorescent triphenylamine coupled with an ethynyl moiety constitutes π-electron-rich selective and sensitive probes for electron-deficient picric acid (PA). In solution, the high sensitivity of all the sensors toward PA can be attributed to a combined effect of the ground-state charge-transfer complex formation and resonance energy transfer between the sensor and analyte. The acids 8 and 9 also showed enhanced sensitivity for nitroaromatics in the solid state, and their enhanced sensitivity could be attributed to exciton migration due to close proximity of the neighboring acid molecules, as evident from the X-ray diffraction study. The compounds were found to be quite sensitive for the detection of trace amount of nitroaromatics in solution, solid, and contact mode.

Photon mass attenuation coefficients, effective atomic numbers and electron densities of some thermoluminescent dosimetric compounds

NASA Astrophysics Data System (ADS)

Gowda, Shivalinge; Krishnaveni, S.; Yashoda, T.; Umesh, T. K.; Gowda, Ramakrishna

2004-09-01

Photon mass attenuation coefficients of some thermoluminescent dosimetric (TLD) compounds, such as LiF, CaCO_3, CaSO_4, CaSO_4\\cdot2H_2O, SrSO_4, CdSO_4, BaSO_4, C_4H_6BaO_4 and 3CdSO_4\\cdot8H_2O were determined at 279.2, 320.07, 514.0, 661.6, 1115.5, 1173.2 and 1332.5 keV in a well-collimated narrow beam good geometry set-up using a high resolution, hyper pure germanium detector. The attenuation coefficient data were then used to compute the effective atomic number and the electron density of TLD compounds. The interpolation of total attenuation cross-sections of photons of energy E in elements of atomic number Z was performed using the logarithmic regression analysis of the data measured by the authors and reported earlier. The best-fit coefficients so obtained in the photon energy range of 279.2 to 320.07 keV, 514.0 to 661.6 keV and 1115.5 to 1332.5 keV by a piece-wise interpolation method were then used to find the effective atomic number and electron density of the compounds. These values are found to be in agreement with other available published values.

Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

NASA Astrophysics Data System (ADS)

Kaur, Kulwinder; Rai, D. P.; Thapa, R. K.; Srivastava, Sunita

2017-07-01

We explore the structural, electronic, mechanical, and thermoelectric properties of a new half Heusler compound HfPtPb, an all metallic heavy element, recently proposed to be stable [Gautier et al., Nat. Chem. 7, 308 (2015)]. In this work, we employ density functional theory and semi-classical Boltzmann transport equations with constant relaxation time approximation. The mechanical properties, such as shear modulus, Young's modulus, elastic constants, Poisson's ratio, and shear anisotropy factor, have been investigated. The elastic and phonon properties reveal that this compound is mechanically and dynamically stable. Pugh's ratio and Frantsevich's ratio demonstrate its ductile behavior, and the shear anisotropic factor reveals the anisotropic nature of HfPtPb. The band structure predicts this compound to be a semiconductor with a band gap of 0.86 eV. The thermoelectric transport parameters, such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and lattice thermal conductivity, have been calculated as a function of temperature. The highest value of Seebeck coefficient is obtained for n-type doping at an optimal carrier concentration of 1.0 × 1020 e/cm3. We predict the maximum value of figure of merit (0.25) at 1000 K. Our investigation suggests that this material is an n-type semiconductor.

Thermal and electron transport studies on the valence fluctuating compound YbNiAl4

NASA Astrophysics Data System (ADS)

Falkowski, M.; Kowalczyk, A.

2018-05-01

We report the thermoelectric power S and thermal conductivity κ measurements on the valence fluctuating compound YbNiAl4, furthermore taking into account the impact of the applied magnetic field. We discuss our new results with revisiting the magnetic [χ(T)], transport [ρ(T)], and thermodynamic [Cp(T)] properties in order to better understand the phenomenon of thermal and electron transport in this compound. The field dependence of the magnetoresistivity data is also given. The temperature dependence of thermoelectric power S(T) was found to exhibit a similar behaviour as expected for Yb-based compounds with divalent or nearly divalent Yb ions. In addition, the values of total thermal conductivity as a function of temperature κ(T) of YbNiAl4 are fairly low compared to those of pure metals which may be linked to the fact that the conduction band is perturbed by strong hybridization. A deeper analysis of the specific heat revealed the low-T anomaly of the ratio Cp(T)/T3, most likely associated with the localized low-frequency oscillators in this alloy. In addition, the Kadowaki-Woods ratio and the Wilson ratio are discussed with respect to the electronic correlations in YbNiAl4.

Analyzing volatile compounds in dairy products

USDA-ARS?s Scientific Manuscript database

Volatile compounds give the first indication of the flavor in a dairy product. Volatiles are isolated from the sample matrix and then analyzed by chromatography, sensory methods, or an electronic nose. Isolation may be performed by solvent extraction or headspace analysis, and gas chromatography i...

Production of metals and compounds by radiation chemistry

NASA Technical Reports Server (NTRS)

Marsik, S. J.; Philipp, W. H.

1969-01-01

Preparation of metals and compounds by radiation induced chemical reactions involves irradiation of metal salt solutions with high energy electrons. This technique offers a method for the preparation of high purity metals with minimum contamination from the container material or the cover gas.

IRIS Toxicological Review of Thallium and Compounds (External Review Draft)

EPA Science Inventory

Thallium compounds are used in the semiconductor industry, the manufacture of optic lenses and low-melting glass, low-temperature thermometers, alloys, electronic devices, mercury lamps, fireworks, and imitation germs, and clinically as an imaging agent in the diagnosis of certai...

Influence of the substituents on the electronic and electrochemical properties of a new square-planar nickel-bis(quinoxaline-6,7-dithiolate) system: synthesis, spectroscopy, electrochemistry, crystallography, and theoretical investigation.

PubMed

Bolligarla, Ramababu; Reddy, Samala Nagaprasad; Durgaprasad, Gummadi; Sreenivasulu, Vudagandla; Das, Samar K

2013-01-07

We describe the synthesis, crystal structures, electronic absorption spectra, and electrochemistry of a series of square-planar nickel-bis(quinoxaline-6,7-dithiolate) complexes with the general formula [Bu(4)N](2)[Ni(X(2)6,7-qdt)(2)], where X = H (1a), Ph (2a), Cl (3), and Me (4). The solution and solid-state electronic absorption spectral behavior and electrochemical properties of these compounds are strongly dependent on the electron donating/accepting nature of the substituent X, attached to the quinoxaline-6,7-dithiolate ring in the system [Bu(4)N](2)[Ni(X(2)6,7-qdt)(2)]. Particularly, the charge transfer (CT) transition bands observed in the visible region are greatly affected by the electronic nature of the substituent. A possible explanation for this influence of the substituents on electronic absorption and electrochemistry is described based on highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO) gaps, which is further supported by ground-state electronic structure calculations. In addition to this, the observed CT bands in all the complexes are sensitive to the solvent polarity. Interestingly, compounds 1a, 2a, 3, and 4 undergo reversible oxidation at very low oxidation potentials appearing at E(1/2) = +0.12 V, 0.033 V, 0.18 V, and 0.044 V vs Ag/AgCl, respectively, in MeOH solutions, corresponding to the respective couples [Ni(X(2)6,7-qdt)(2)](-)/[Ni(X(2)6,7-qdt)(2)](2-). Compounds 1a, 3, and 4 have been characterized unambiguously by single crystal X-ray structural analysis; compound 2a could not be characterized by single crystal X-ray structure determination because of the poor quality of the concerned crystals. Thus, we have synthesized the tetraphenyl phosphonium salt of the complex anion of 2a, [PPh(4)](2)[Ni(Ph(2)6,7-qdt)(2)]·3DMF (2b) for its structural characterization.

Recent progress in the design and clinical development of electronic-nose technologies

Treesearch

Dan Wilson

2016-01-01

Electronic-nose (e-nose) devices are instruments designed to detect and discriminate between precise complex gaseous mixtures of volatile organic compounds derived from specific organic sources, such as clinical test samples from patients, based on electronic aroma signature patterns (distinct digital sensor responses) resulting from the combined outputs of a...

Effect of chemical compounds on electronic tongue response to citrus juices

USDA-ARS?s Scientific Manuscript database

The electronic tongue system mimics the process of taste detection by human taste buds and recognition by the brain, hence helping in prediction of taste. With this unique capability, the electronic tongue has been used for taste detection of a wide range of food products. As a preliminary step in p...

Electronic contributions to the sigma(p) parameter of the Hammett equation.

PubMed

Domingo, Luis R; Pérez, Patricia; Contreras, Renato

2003-07-25

A statistical procedure to obtain the intrinsic electronic contributions to the Hammett substituent constant sigma(p) is reported. The method is based on the comparison between the experimental sigma(p) values and the electronic electrophilicity index omega evaluated for a series of 42 functional groups commonly present in organic compounds.

Electron paramagnetic resonance and FT-IR spectroscopic studies of glycine anhydride and betaine hydrochloride

NASA Astrophysics Data System (ADS)

Halim Başkan, M.; Kartal, Zeki; Aydın, Murat

2015-12-01

Gamma irradiated powders of glycine anhydride and betaine hydrochloride have been investigated at room temperature by electron paramagnetic resonance (EPR). In these compounds, the observed paramagnetic species were attributed to the R1 and R2 radicals, respectively. It was determined that the free electron interacted with environmental protons and 14N nucleus in both radicals. The EPR spectra of gamma irradiated powder samples remained unchanged at room temperature for two weeks after irradiation. Also, the Fourier Transform Infrared (FT-IR), FT-Raman and thermal analyses of both compounds were investigated. The functional groups in the molecular structures of glycine anhydride and betaine hydrochloride were identified by vibrational spectroscopies (FT-IR and FT-Raman).

An Unsymmetric Ligand Framework for Noncoupled Homo- and Heterobimetallic Complexes.

PubMed

Haas, Ruth M; Hern, Zachary; Sproules, Stephen; Hess, Corinna R

2017-12-18

We introduce a new unsymmetric ligand, PDIpCy (PDI = pyridyldiimine; Cy = cyclam), that offers two distinct, noncoupled coordination sites. A series of homo- and heterobimetallic complexes, [Zn 2 (PDIpCy)(THF)(OTf) 4 ] (1; THF = tetrahydrofuran and OTf = triflate), [Ni 2 (PDIpCy)(THF)(OTf) 2 ](OTf) 2 (2), and [NiZn(PDIpCy)(THF)(OTf) 4 ] (3), are described. The one-electron-reduced compounds, [Zn 2 (PDIpCy)(OTF) 3 ] (4), [Ni 2 (PDIpCy)(OTf)](OTf) 2 (5), and [NiZn(PDIpCy)(OTf) 3 ] (6), were isolated, and their electronic structures were characterized. The reduced compounds are charge-separated species, with electron storage at either the PDI ligand (4) or at the PDI-bound metal ion (5 and 6).

Structural, vibrational, and electronic properties of an uncoordinated pseudoephedrine derivative and its mononuclear and trinuclear copper(II)-coordinated compounds: A combined theoretical and experimental study

NASA Astrophysics Data System (ADS)

Valencia, Israel; Ávila-Torres, Yenny; Barba-Behrens, Norah; Garzón, Ignacio L.

2014-11-01

Multicopper oxidases are fundamental in a variety of biological processes in bacteria, fungi and vertebrates. The catalytic center in these enzymes is formed basically by three copper ions, bridged by oxygen bonds. In order to get insights into the reactivity of these complex systems, biomimetic compounds are usually synthesized. Accordingly, in this work, we studied structural, vibrational, and electronic properties of an uncoordinated pseudoephedrine derivative, as well as its corresponding mononuclear and trinuclear copper(II)-coordinated complexes by means of density functional theory. The calculations are compared with experimental results using measurements of the infrared spectra. It is obtained that the molecular configuration of the pseudoephedrine amino-alcohol derivative is stabilized by hydrogen bonding Osbnd H⋯N and by Csbnd H⋯π interactions that are not present in the mononuclear and trinuclear compounds. The coordination compounds show octahedral and square pyramid geometries, respectively, which are slightly distorted by Jahn-Teller effects. The analysis of their theoretical and experimental IR spectra reveals signals related with hydrogen bonding as well as metal-ligand vibrational modes. Regarding the electronic structure, the density of states was calculated in order to analyze the atomic orbital contributions present in these compounds. This analysis would provide useful insights about the optical behavior, for example, in the visible region of the spectrum of the coordinated compounds. At these energies, the optical absorption would be influenced by the orbital interaction of the Cu2+d orbitals with sp ones of the ligand, reflecting a decrease of the HOMO-LUMO gap of the organic ligand due to the presence of the copper(II) ions.

18 CFR 35.7 - Electronic filing requirements.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 18 Conservation of Power and Water Resources 1 2011-04-01 2011-04-01 false Electronic filing... § 35.7 Electronic filing requirements. (a) General rule. All filings made in proceedings initiated... declarations or statements and electronic signatures. (c) Format requirements for electronic filing. The...

18 CFR 35.7 - Electronic filing requirements.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 18 Conservation of Power and Water Resources 1 2012-04-01 2012-04-01 false Electronic filing... § 35.7 Electronic filing requirements. (a) General rule. All filings made in proceedings initiated... declarations or statements and electronic signatures. (c) Format requirements for electronic filing. The...

18 CFR 35.7 - Electronic filing requirements.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 18 Conservation of Power and Water Resources 1 2013-04-01 2013-04-01 false Electronic filing... § 35.7 Electronic filing requirements. (a) General rule. All filings made in proceedings initiated... declarations or statements and electronic signatures. (c) Format requirements for electronic filing. The...

18 CFR 35.7 - Electronic filing requirements.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 18 Conservation of Power and Water Resources 1 2014-04-01 2014-04-01 false Electronic filing... § 35.7 Electronic filing requirements. (a) General rule. All filings made in proceedings initiated... declarations or statements and electronic signatures. (c) Format requirements for electronic filing. The...

Photochemical transformations of diazocarbonyl compounds: expected and novel reactions

NASA Astrophysics Data System (ADS)

Galkina, O. S.; Rodina, L. L.

2016-05-01

Photochemical reactions of diazocarbonyl compounds are well positioned in synthetic practice as an efficient method for ring contraction and homologation of carboxylic acids and as a carbene generation method. However, interpretation of the observed transformations of diazo compounds in electronically excited states is incomplete and requires a careful study of the fine mechanisms of these processes specific to different excited states of diazo compounds resorting to modern methods of investigation, including laser technology. The review is devoted to analysis of new data in the chemistry of excited states of diazocarbonyl compounds. The bibliography includes 155 references.

Electron beam irradiation induced changes in liquid-crystal compound 5CB

NASA Astrophysics Data System (ADS)

Rath, M. C.; Sarkar, S. K.; Wadhawan, V. K.; Verma, R.; Das, I. M. L.; Dąbrowski, R.; Tykarska, M.; Dhar, R.

2008-12-01

Electron beam irradiation studies on liquid crystal material 5CB have been carried out at a temperature where the compound exists in the isotropic liquid phase. In situ time-resolved spectroscopic characterization was carried out during the irradiation. Three different transients were observed during the 2-μs electron pulse. After about 50 μs, only one transient species was found to be present, which has an absorption peak at 360 nm. Radiolysed sample exhibits a broad absorption at ˜400 nm. The dielectric measurements show that even a low level of irradiation results in a dramatic increase in the component of dielectric permittivity normal to the long axes of the molecules ɛ⊥', and a corresponding decrease in the dielectric anisotropy (Δɛ'=ɛ∥'-ɛ⊥' ). These studies show that 5CB is prone to substantial radiation damage on exposure to the beam of high-energy electrons.

Segregation Phenomena on the Crystal Surface of Chemical Compounds

NASA Astrophysics Data System (ADS)

Tomashpol'skii, Yu. Ya.

2018-06-01

The current state of the theoretical and experimental studies of changes in the chemical structure and composition caused by segregation phenomena on the surface of chemical compounds was reviewed. The review considers the experimental data obtained exclusively on single crystals, which were studied by modern instrumental methods, including in situ Auger electron spectrometry, X-ray spectral microanalysis, high-resolution scanning and transmission electron microscopy, secondary electron emission, and atomic force microscopy. The models that suggest the crystal-chemical diffusion and liquid-phase mechanisms of segregation were described. The parameters of the theory include the type of chemical bond, elastic constants, and crystal-chemical characteristics of substances. The models make it possible to predict the nature of changes in the surface composition: segregation tendency, segregant type, and degree of nonstoichiometry. A new direction in surface segregation was considered, which is promising for nanoelectronics and emission electronics.

Electronic Transmutation (ET): Chemically Turning One Element into Another.

PubMed

Zhang, Xinxing; Lundell, Katie A; Olson, Jared K; Bowen, Kit H; Boldyrev, Alexander I

2018-03-08

The concept of electronic transmutation (ET) depicts the processes that by acquiring an extra electron, an element with the atomic number Z begins to have properties that were known to only belong to its neighboring element with the atomic number Z+1. Based on ET, signature compounds and chemical bonds that are composed of certain elements can now be designed and formed by other electronically transmutated elements. This Minireview summarizes the recent developments and applications of ET on both the theoretical and experimental fronts. Examples on the ET of Group 13 elements into Group 14 elements, Group 14 elements into Group 15 elements, and Group 15 elements into Group 16 elements are discussed. Compounds and chemical bonding composed of carbon, silicon, germanium, phosphorous, oxygen and sulfur now have analogues using transmutated boron, aluminum, gallium, silicon, nitrogen, and phosphorous. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Investigation of electronic structure and chemical bonding of intermetallic Pd2HfIn: An ab-initio study

NASA Astrophysics Data System (ADS)

Bano, Amreen; Gaur, N. K.

2018-05-01

Ab-initio calculations are carried out to study the electronic and chemical bonding properties of Intermetallic full Heusler compound Pd2HfIn which crystallizes in F-43m structure. All calculations are performed by using density functional theory (DFT) based code Quantum Espresso. Generalized gradient approximations (GGA) of Perdew- Burke- Ernzerhof (PBE) have been adopted for exchange-correlation potential. Calculated electronic band structure reveals the metallic character of the compound. From partial density of states (PDoS), we found the presence of relatively high intensity electronic states of 4d-Pd atom at Fermi level. We have found a pseudo-gap just abouve the Fermi level and N(E) at Fermi level is observed to be 0.8 states/eV, these finding indicates the existence of superconducting character in Pd2HfIn.

Positioning a Paediatric Compounded Non-Sterile Product Electronic Repository (pCNPeRx) within the Health Information Technology Infrastructure

PubMed Central

Parrish, Richard H.

2015-01-01

Numerous gaps in the current medication use system impede complete transmission of electronically identifiable and standardized extemporaneous formulations as well as a uniform approach to medication therapy management (MTM) for paediatric patients. The Pharmacy Health Information Technology Collaborative (Pharmacy HIT) identified six components that may have direct importance for pharmacy related to medication use in children. This paper will discuss key positions within the information technology infrastructure (HIT) where an electronic repository for the medication management of paediatric patients’ compounded non-sterile products (pCNP) and care provision could be housed optimally to facilitate and maintain transmission of e-prescriptions (eRx) from initiation to fulfillment. Further, the paper will propose key placement requirements to provide for maximal interoperability of electronic medication management systems to minimize disruptions across the continuum of care. PMID:28970375

An Experimental and Theoretical Study of the Variation of 4f Hybridization Across the La1-xCexIn3 Series

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gout, Delphine J; Gourdon, Olivier; Bauer, E. D.

2008-01-01

Crystal structures of a series of La1−xCexIn3 (x = 0.02, 0.2, 0.5, or 0.8) intermetallic compounds have been investigated by both neutron and X-ray diffraction, and their physical properties have been characterized by magnetic susceptibility and specific heat measurements. Our results emphasize atypical atomic displacement parameters (ADP) for the In and the rare-earth sites. Depending on the x value, the In ADP presents either an ellipsoidal elongation (La-rich compounds) or a butterfly-like distortion (Ce-rich compounds). These deformations have been understood by theoretical techniques based on the band theory and are the result of hybridization between conduction electrons and 4f-electrons.

Superconductivity in graphite intercalation compounds

DOE PAGES

Smith, Robert P.; Weller, Thomas E.; Howard, Christopher A.; ...

2015-02-26

This study examines the field of superconductivity in the class of materials known as graphite intercalation compounds which has a history dating back to the 1960s. This paper recontextualizes the field in light of the discovery of superconductivity in CaC₆ and YbC₆ in 2005. In what follows, we outline the crystal structure and electronic structure of these and related compounds. We go on to experiments addressing the superconducting energy gap, lattice dynamics, pressure dependence, and how this relates to theoretical studies. The bulk of the evidence strongly supports a BCS superconducting state. However, important questions remain regarding which electronic statesmore » and phonon modes are most important for superconductivity and whether current theoretical techniques can fully describe the dependence of the superconducting transition temperature on pressure and chemical composition.« less

Comparative studies of structural, thermal, optical, and electrochemical properties of azines with different end groups with their azomethine analogues toward application in (opto)electronics.

PubMed

Sek, Danuta; Siwy, Mariola; Bijak, Katarzyna; Grucela-Zajac, Marzena; Malecki, Grzegorz; Smolarek, Karolina; Bujak, Lukasz; Mackowski, Sebastian; Schab-Balcerzak, Ewa

2013-10-10

Two series of azines and their azomethine analogues were prepared via condensation reaction of benzaldehyde, 2-hydroxybenzaldehyde, 4-pyridinecarboxaldehyde, 2-thiophenecarboxaldehyde, and 4-(diphenylamino)benzaldehyde with hydrazine monohydrate and 1,4-phenylenediamine, respectively. The structures of given compounds were characterized by FTIR, (1)H NMR, and (13)C NMR spectroscopy as well as elemental analysis. Optical, electrochemical, and thermal properties of all compounds were investigated by means of differential scanning calorimetry (DSC), UV-vis spectroscopy, stationary and time-resolved photoluminescence spectroscopy, and cycling voltammetry (CV). Additionally, the electronic properties, that is, orbital energies and resulting energy gap were calculated theoretically by density functional theory (DFT). Influence of chemical structure of the compounds on their properties was analyzed.

Electronic structure of semiconducting alkali-metal silicides and germanides

NASA Astrophysics Data System (ADS)

Tegze, M.; Hafner, J.

1989-11-01

We present self-consistent linearized-muffin-tin-orbital calculations of the electronic structure of three alkali-metal germanides and silicides (KGe, NaGe, and NaSi). Like the alkali-metal-lead compounds investigated in our earlier work [M. Tegze and J. Hafner, Phys. Rev. B 39, 8263 (1989)] the Ge and Si compounds of the alkali metals form complex structures based on the packing of tetrahedral Ge4 and Si4 clusters. Our calculations show that all three compounds are narrow-gap semiconductors. The width of the energy gap depends on two main factors: the ratio of the intracluster to the intercluster interactions between the group-IV elements (which increases from Pb to Si) and the strength of the interactions between the alkali-metal atoms (which varies with the size ratio).

Simultaneous determination of chlorinated organic compounds from environmental samples using gas chromatography coupled with a micro electron capture detector and micro-plasma atomic emission detector

NASA Astrophysics Data System (ADS)

Quan, Xie; Chen, Shuo; Platzer, Bernhard; Chen, Jingwen; Gfrerer, Marion

2002-01-01

Water and sediment samples were screened simultaneously for the presence of polychlorinated organic compounds using gas chromatography (GC) coupled with an micro electron capture detector (μ-ECD) and a newly developed helium plasma based on a micro-atomic emission detector (μ-AED). The GC column effluent was split 15:85 between two detectors. In this way, two chromatograms, one obtained by μ-ECD and another by μ-AED, were recorded simultaneously. α-, β-hexachlorocyclohexane and p, p'-DDE were detected. RSDs of the monitoring results from the two detection methods were <20% for the three compounds. A detection limit of 8.5 pg and at least 3 orders of magnitude of linear range for μ-AED was observed.

Quantum Theory of Rare-Earth Magnets

NASA Astrophysics Data System (ADS)

Miyake, Takashi; Akai, Hisazumi

2018-04-01

Strong permanent magnets mainly consist of rare earths (R) and transition metals (T). The main phase of the neodymium magnet, which is the strongest magnet, is Nd2Fe14B. Sm2Fe17N3 is another magnet compound having excellent magnetic properties comparable to those of Nd2Fe14B. Their large saturation magnetization, strong magnetocrystalline anisotropy, and high Curie temperature originate from the interaction between the T-3d electrons and R-4f electrons. This article discusses the magnetism of rare-earth magnet compounds. The basic theory and first-principles calculation approaches for quantitative description of the magnetic properties are presented, together with applications to typical compounds such as Nd2Fe14B, Sm2Fe17N3, and the recently synthesized NdFe12N.

Crystal field effect in light actinide dioxides and oxychalcogenides-a unified phenomenological description

NASA Astrophysics Data System (ADS)

Gajek, Z.

2004-05-01

The electronic properties of the actinide ions in the series of semi-conducting, antiferromagnetic compounds: dioxides, AnO2 and oxychalcogenides, AnOY, where An=U, Np and Y=S, Se, are re-examined from the point of view of the consistency of the crystal field (CF) model. The discussion is based on the supposition that the effective metal-ligand interaction solely determines the net CF effect in non-metallic compounds. The main question we address here is, whether a reliable, consistent description of the CF effect in terms of the intrinsic parameters can be achieved for this particular family of compounds. Encouraging calculations reported previously for the AnO2 and UOY series serve as a reference data in the present estimation of electronic structure parameters for neptunium oxychalcogenides.

Chemistry of green encapsulating molding compounds at interfaces with other materials in electronic devices

NASA Astrophysics Data System (ADS)

Scandurra, A.; Zafarana, R.; Tenya, Y.; Pignataro, S.

2004-07-01

The interface chemistry between encapsulating epoxy phenolic molding compound (EMC) containing phosphorous based organic flame retardant (the so called "green materials") and copper oxide-hydroxide and aluminum oxide-hydroxide surfaces have been studied in comparison with "conventional" EMC containing bromine and antimony as flame retardant. These green materials are designed to reduce the presence of toxic elements in the electronic packages and, consequently, in the environment. For the study were used a Scanning Acoustic Microscopy for delamination measurements, a dynamometer for the pull strength measurements and an ESCA spectrometer for chemical analysis of the interface. The general behavior of the green compound in terms of delamination, adhesion, and corrosion is found better or at least comparable than that of the conventional EMC.

Coherent excitations and electron-phonon coupling in Ba/EuFe2As2 compounds investigated by femtosecond time- and angle-resolved photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Avigo, I.; Cortés, R.; Rettig, L.; Thirupathaiah, S.; Jeevan, H. S.; Gegenwart, P.; Wolf, T.; Ligges, M.; Wolf, M.; Fink, J.; Bovensiepen, U.

2013-03-01

We employed femtosecond time- and angle-resolved photoelectron spectroscopy to analyze the response of the electronic structure of the 122 Fe-pnictide parent compounds Ba/EuFe2As2 and optimally doped BaFe1.85Co0.15As2 near the Γ point to optical excitation by an infrared femtosecond laser pulse. We identify pronounced changes of the electron population within several 100 meV above and below the Fermi level, which we explain as a combination of (i) coherent lattice vibrations, (ii) a hot electron and hole distribution, and (iii) transient modifications of the chemical potential. The responses of the three different materials are very similar. In the coherent response we identify three modes at 5.6, 3.3, and 2.6 THz. While the highest frequency mode is safely assigned to the A1g mode, the other two modes require a discussion in comparison to the literature. Employing a transient three temperature model we deduce from the transient evolution of the electron distribution a rather weak, momentum-averaged electron-phonon coupling quantified by values for λ<ω2> between 30 and 70 meV2. The chemical potential is found to present pronounced transient changes reaching a maximum of 15 meV about 0.6 ps after optical excitation and is modulated by the coherent phonons. This change in the chemical potential is particularly strong in a multiband system like the 122 Fe-pnictide compounds investigated here due to the pronounced variation of the electron density of states close to the equilibrium chemical potential.

A survey of collection development for United States Medical Licensing Examination (USMLE) and National Board Dental Examination (NBDE) preparation material.

PubMed

Hendrix, Dean; Hasman, Linda

2008-07-01

The research sought to ascertain medical and dental libraries' collection development policies, evaluation methods, purchase decisions, and issues that relate to print and electronic United States Medical Licensing Examination (USMLE) and National Board Dental Examination (NBDE) preparation materials. The investigators surveyed librarians supporting American Association of Medical Colleges (AAMC)-accredited medical schools (n = 58/125) on the USMLE and librarians supporting American Dental Association (ADA)-accredited dental schools (n = 23/56) on the NBDE. The investigators analyzed the data by cross-tabulating and filtering the results using EFM Continuum web survey software. Investigators also surveyed print and electronic USMLE and NBDE preparation materials from 2004-2007 to determine the number of publications and existence of reviews. A majority of responding AAMC libraries (62%, n = 58) provide at least 1 electronic or online USMLE preparation resource and buy an average of 11.6 print USMLE titles annually. Due to a paucity of NBDE print and electronic resources, ADA libraries bought significantly fewer print resources, and only 1 subscribed to an electronic resource. The most often reported evaluation methods for both populations were feedback from medical or dental students, feedback from medical or dental faculty, and online trials. Some AAMC (10%, n = 58) and ADA libraries (39%, n = 23) libraries reported that no evaluation of these materials occured at their libraries. From 2004-2007, publishers produced 45 USMLE preparation resources (total n = 546) to every 1 NBDE preparation resource (total n = 12). Users' needs, institutional missions and goals, financial status, and official collection policies most often underlie decisions to collect or not collect examination preparation materials. Evaluating the quality of examination preparation materials can be problematic due to lack of published reviews, lack of usability testing by libraries, and librarians' and library users' unfamiliarity with the actual content of examinations. Libraries must integrate faculty and students into the purchase process to make sure examination preparation resources of the highest quality are purchased.

The BRIGHTEN Program: Implementation and Evaluation of a Program to Bridge Resources of an Interdisciplinary Geriatric Health Team via Electronic Networking

ERIC Educational Resources Information Center

Emery, Erin E.; Lapidos, Stan; Eisenstein, Amy R.; Ivan, Iulia I.; Golden, Robyn L.

2012-01-01

Purpose: To demonstrate the feasibility of the BRIGHTEN Program (Bridging Resources of an Interdisciplinary Geriatric Health Team via Electronic Networking), an interdisciplinary team intervention for assessing and treating older adults for depression in outpatient primary and specialty medical clinics. The BRIGHTEN team collaborates "virtually"…

A Survey of the Use of Electronic Resources at Seven Universities in Wuhan, China

ERIC Educational Resources Information Center

Zhang, Liyi; Ye, Pinghao; Liu, Qihua

2011-01-01

Purpose: The purpose of this paper is to report on users' information behaviour in China, a topic which has not been researched extensively. The aim is to help producers and providers collect and develop more electronic resources. Design/methodology/approach: The study investigates users' information behaviour at seven "211 Project"…

18 CFR 341.1 - Electronic filing of tariffs and related materials.

Code of Federal Regulations, 2010 CFR

2010-04-01

... contents are true to the best knowledge and belief of the signer, and that the signer possesses full power... 18 Conservation of Power and Water Resources 1 2010-04-01 2010-04-01 false Electronic filing of tariffs and related materials. 341.1 Section 341.1 Conservation of Power and Water Resources FEDERAL...

Analysis of forming of students’ professional communication elements on the base of transporting and civil - engineering university according to the requests of potential employers

NASA Astrophysics Data System (ADS)

Solnyshkova, Olga; Makarikhina, Inna

2017-10-01

Prerequisites for students’ professional communication elements forming on the base of civil engineering universities are investigated in the article. Students’ professional communication elements must be used in their future professional activities. The workshop creative experience of interactive electronic educational resources development during the study possesses of geodetic disciplines on the basis of University of Architecture and Civil Engineering (Siberia) is described. The stages of students’ processional communication formation in the process of interactive electronic educational resources creation by students and teachers are proposed. The offers to increase the efficiency of professional communication elements formation for students in the development of interactive electronic educational resources within the student creative workshop were made.

Analyzing the flavor compounds in Chinese traditional fermented shrimp pastes by HS-SPME-GC/MS and electronic nose

NASA Astrophysics Data System (ADS)

Fan, Yan; Yin, Li'ang; Xue, Yong; Li, Zhaojie; Hou, Hu; Xue, Changhu

2017-04-01

Shrimp paste is a type of condiments with high nutritional value. However, the flavors of shrimp paste, particularly the non-uniformity flavors, have limited its application in food processing. In order to identify the characteristic flavor compounds in Chinese traditional shrimp pastes, five kinds of typical commercial products were evaluated in this study. The differences in the volatile composition of the five products were investigated. Solid phase micro-extraction method was employed to extract the volatile compounds. GC-MS and electronic nose were applied to identify the compounds, and the data were analyzed using principal component analysis (PCA). A total of 62 volatile compounds were identified, including 8 alcohols, 7 aldehydes, 3 ketones, 7 ethers, 7 acids, 3 esters, 6 hydrocarbons, 12 pyrazines, 2 phenols, and 7 other compounds. The typical volatile compounds contributing to the flavor of shrimp paste were found as follows: dimethyl disulfide, dimethyl tetrasulfide, dimethyl trisulfide, 2, 3, 5-trimethyl-6-ethyl pyrazine, ethyl-2, 5-dimethyl-pyrazine, phenol and indole. Propanoic acid, butanoic acid, furans, and 2-hydroxy-3-pentanone caused unpleasant odors, such as pungent and rancid odors. Principal component analysis showed that the content of volatile compounds varied depending on the processing conditions and shrimp species. These results indicated that the combinations of multiple analysis and identification methods could make up the limitations of a single method, enhance the accuracy of identification, and provide useful information for sensory research and product development.

Solvent decompositions and physical properties of decomposition compounds in Li-ion battery electrolytes studied by DFT calculations and molecular dynamics simulations.

PubMed

Tasaki, Ken

2005-02-24

The density functional theory (DFT) calculations have been performed for the reduction decompositions of solvents widely used in Li-ion secondary battery electrolytes, ethylene carbonate (EC), propylene carbonate (PC), dimethyl carbonates (DMC), ethyl methyl carbonate (EMC), and diethyl carbonate (DEC), including a typical electrolyte additive, vinylene carbonate (VC), at the level of B3LYP/6-311+G(2d,p), both in the gas phase and solution using the polarizable conductor calculation model. In the gas phase, the first electron reduction for the cyclic carbonates and for the linear carbonates is found to be exothermic and endothermic, respectively, while the second electron reduction is endothermic for all the compounds examined. On the contrary, in solution both first and second electron reductions are exothermic for all the compounds. Among the solvents and the additive examined, the likelihood of undergoing the first electron reduction in solution was found in the order of EC > PC > VC > DMC > EMC > DEC with EC being the most likely reduced. VC, on the other hand, is most likely to undergo the second electron reduction among the compounds, in the order of VC > EC > PC. Based on the results, the experimentally demonstrated effectiveness of VC as an excellent electrolyte additive was discussed. The bulk thermodynamic properties of two dilithium alkylene glycol dicarbonates, dilithium ethylene glycol dicarbonate (Li-EDC) and dilithium 1,2-propylene glycol dicarbonate (Li-PDC), as the major component of solid-electrolyte interface (SEI) films were also examined through molecular dynamics (MD) simulations in order to understand the stability of the SEI film. It was found that film produced from a decomposition of EC, modeled by Li-EDC, has a higher density, more cohesive energy, and less solubility to the solvent than the film produced from decomposition of PC, Li-PDC. Further, MD simulations of the interface between the decomposition compound and graphite suggested that Li-EDC has more favorable interactions with the graphite surface than Li-PDC. The difference in the SEI film stability and the behavior of Li-ion battery cycling among the solvents were discussed in terms of the molecular structures.

Evaluation of new iodinated acridine derivatives for targeted radionuclide therapy of melanoma using 125I, an Auger electron emitter.

PubMed

Gardette, Maryline; Papon, Janine; Bonnet, Mathilde; Desbois, Nicolas; Labarre, Pierre; Wu, Ting-Dee; Miot-Noirault, Elisabeth; Madelmont, Jean-Claude; Guerquin-Kern, Jean-Luc; Chezal, Jean-Michel; Moins, Nicole

2011-12-01

The increasing incidence of melanoma and the lack of effective therapy on the disseminated form have led to an urgent need for new specific therapies. Several iodobenzamides or analogs are known to possess specific affinity for melanoma tissue. New heteroaromatic derivatives have been designed with a cytotoxic moiety and termed DNA intercalating agents. These compounds could be applied in targeted radionuclide therapy using (125)I, which emits Auger electrons and gives high-energy, localized irradiation. Two iodinated acridine derivatives have been reported to present an in vivo kinetic profile conducive to application in targeted radionuclide therapy. The aim of the present study was to perform a preclinical evaluation of these compounds. The DNA intercalating property was confirmed for both compounds. After radiolabeling with (125)I, the two compounds induced in vitro a significant radiotoxicity to B16F0 melanoma cells. Nevertheless, the acridine compound appeared more radiotoxic than the acridone compound. While cellular uptake was similar for both compounds, SIMS analysis and in vitro protocol showed a stronger affinity for melanin with acridone derivative, which was able to induce a predominant scavenging process in the melanosome and restrict access to the nucleus. In conclusion, the acridine derivative with a higher nuclear localization appeared a better candidate for application in targeted radionuclide therapy using (125)I.

First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A = K, Na; B = Mg, Zn)

NASA Astrophysics Data System (ADS)

Bakri, Badis; Driss, Zied; Berri, Saadi; Khenata, Rabah

2017-12-01

In this work, the structural, electronic and optical properties of fluoroperovskite ABF3 (A = K, Na; B = Mg, Zn) were studied using two different approaches: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation features such as the lattice constant, bulk modulus and its pressure derivative are reported. The ground state properties of these compounds such as the equilibrium lattice constant and the bulk modulus are in good agreement with the experimental results. The first principles calculations were performed to study the electronic structures of ABF3(A = K, Na; B = Mg, Zn) compounds and the results indicated that these four compounds are indirect band gap insulators. The optical properties are analysed and the source of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 25 eV have also been reported and discussed.

Robust fully-compensated ferrimagnetism and semiconductivity in inverse Heusler compounds: Ti2VZ (Z = P, As, Sb, Bi)

NASA Astrophysics Data System (ADS)

Zhang, Y. J.; Liu, Z. H.; Liu, G. D.; Ma, X. Q.; Cheng, Z. X.

2018-03-01

Compensated ferrimagnets, due to their zero net magnetization and potential for large spin-polarization, have been attracting more and more attention in the field of spintronics. We demonstrate potential candidate materials among the inverse Heusler compounds Ti2VZ (Z = P, As, Sb, Bi) by first principles calculations. It is found that these compounds with 18 valence electrons per unit cell have zero net magnetic moment with compensated sublattice magnetization, as anticipated by a variant of Slater-Pauling rule of Mt = NV - 18, where Mt is the total spin magnetic moment per formula unit and NV is the number of valence electrons per formula unit, and show semiconducting behavior in both spin channels with a moderate exchange splitting, as with ordinary ferromagnetic semiconductors. Furthermore, the fully compensated ferrimagnetism and semiconductivity are rather robust over a wide range of lattice contraction and expansion. Due to the above distinct advantages, these compounds will be promising candidates for spintronic applications.

Expanding the Chemistry of Rhenium Metal–Metal Bonded Fluoro Complexes: Facile Preparation and Characterization of Paddlewheel Complexes

DOE PAGES

Balasekaran, Samundeeswari Mariappan; Sattelberger, Alfred P.; Hagenbach, Adelheid; ...

2017-12-08

Quadruply bonded rhenium(III) dimers with the stoichiometry Re 2L 4F 2 (1, L = hexahydro-2H-pyrimido[1,2a]pyrimidinate (hpp –); 2, L = diphenyl formamidinate (dpf –)) were prepared from the solid-state melt reactions (SSMRs) between (NH 4) 2[Re 2F 8]·2H 2O and HL. Then those compounds were characterized in the solid state by single-crystal X-ray diffraction and in solution by UV–visible spectroscopy and cyclic voltammetry. The compound [Re 2(hpp) 4F 2]PF 6 (3) was prepared from the one-electron oxidation of Re 2(hpp) 4F 2 with [Cp 2Fe]PF 6. Compounds 1–3 are isostructural with the corresponding chloro derivatives. In summation, compound 1 undergoesmore » two one-electron oxidations. Comparison with its higher halogen homologues reveals that Re 2(hpp) 4F 2 (1) is more easily oxidized than its chloro and bromo analogues.« less

Regioselectivity of enzymatic and photochemical single electron transfer promoted carbon-carbon bond fragmentation reactions of tetrameric lignin model compounds.

PubMed

Cho, Dae Won; Latham, John A; Park, Hea Jung; Yoon, Ung Chan; Langan, Paul; Dunaway-Mariano, Debra; Mariano, Patrick S

2011-04-15

New types of tetrameric lignin model compounds, which contain the common β-O-4 and β-1 structural subunits found in natural lignins, have been prepared and carbon-carbon bond fragmentation reactions of their cation radicals, formed by photochemical (9,10-dicyanoanthracene) and enzymatic (lignin peroxidase) SET-promoted methods, have been explored. The results show that cation radical intermediates generated from the tetrameric model compounds undergo highly regioselective C-C bond cleavage in their β-1 subunits. The outcomes of these processes suggest that, independent of positive charge and odd-electron distributions, cation radicals of lignins formed by SET to excited states of sensitizers or heme-iron centers in enzymes degrade selectively through bond cleavage reactions in β-1 vs β-O-4 moieties. In addition, the findings made in the enzymatic studies demonstrate that the sterically large tetrameric lignin model compounds undergo lignin peroxidase-catalyzed cleavage via a mechanism involving preliminary formation of an enzyme-substrate complex.

Glucose sensing molecules having selected fluorescent properties

DOEpatents

Satcher, Jr., Joe H.; Lane, Stephen M.; Darrow, Christopher B.; Cary, Douglas R.; Tran, Joe Anh

2004-01-27

An analyte sensing fluorescent molecule that employs intramolecular electron transfer is designed to exhibit selected fluorescent properties in the presence of analytes such as saccharides. The selected fluorescent properties include excitation wavelength, emission wavelength, fluorescence lifetime, quantum yield, photostability, solubility, and temperature or pH sensitivity. The compound comprises an aryl or a substituted phenyl boronic acid that acts as a substrate recognition component, a fluorescence switch component, and a fluorophore. The fluorophore and switch component are selected such that the value of the free energy for electron transfer is less than about 3.0 kcal mol.sup.-1. Fluorescent compounds are described that are excited at wavelengths greater than 400 nm and emit at wavelengths greater than 450 nm, which is advantageous for optical transmission through skin. The fluorophore is typically selected from transition metal-ligand complexes and thiazine, oxazine, oxazone, or oxazine-one as well as anthracene compounds. The fluorescent compound can be immobilized in a glucose permeable biocompatible polymer matrix that is implantable below the skin.