... of the acceptor machine from the string information. ... THEOREMS, GRAMMARS, COMPUTATIONAL LINGUISTICS, SET THEORY, SYNTHESIS. ...

... series of computations was performed to estimate the pressures that the acceptor explosive would experience in a generic cylindrical configuration. ...

... Abstract : Cathodic depolarization of mild steel by Desulfovibrio desulfuricans was demonstrated with benzyl viologen used as an electron acceptor ...

Ion implantation is used to investigate the spectroscopic properties of Mg, Be, and C acceptors in GaN. Activation of these species is studied using low temperature photoluminescence (PL). Low dose implants into high quality undoped hydride vapor phase epitaxial (HVPE) material are used in conjunction with high temperature (1300 C) rapid thermal anneals to obtain high quality ...

Two low-temperature photoluminescence lines in GaN, in the region of energies commonly interpreted as longitudinal optical-phonon replicas of free excitons, donor-bound excitons, or acceptor-bound excitons, are reinterpreted as acceptor-bound excitons (A{sup 0}X{close_quote}s) collapsing to n=2 and n=3 excited states, respectively, of the ...

The quenching of delayed radiofluorescence of n-dodecane solutions of N,N,N?,N?-tetramethyl-1,4-phenylenediamine by both electron acceptors and electric field was studied. The values of excess electron mobility and rate constants of electron scavenging by different acceptors were determined over the temperature range of 265 343 K. The data were analyzed ...

A near-IR emitting sensitizer, boron-chelated tetraarylazadipyrromethane has been utilized as an electron acceptor to synthesize a series of dyads and triads linked with a well-known electron donor, ferrocene. The structural integrity of the newly synthesized dyads and triads were established by spectroscopic, electrochemical and computational methods. The ...

The chromatin-associated enzyme PARP1 has previously been suggested to ADP-ribosylate histones, but the specific ADP-ribose acceptor sites have remained enigmatic. Here, we show that PARP1 covalently ADP-ribosylates the amino-terminal histone tails of all core histones. Using biochemical tools and novel electron transfer dissociation mass spectrometric protocols, we identify ...

... stack, a water barricade, and an "acceptor" munitions stack was modeled in a two-dimensional (2-D) Cartesian hydrocode computation using the ...

... con- tention that DNT nitration in mixed acid is a termolecular process depen- dent on both the nitronium ion and the proton acceptor ions, is most ...

Direct evidence has been obtained to substantiate the cathodic depolarization theory of von Wolzogen Kuhr and van der Vlugt, which involves the removal of hydrogen and reduction of an electron acceptor (benzyl viologen) at the cathode by Desulfovibrio des...

An analytic solution of the F�rster energy transfer problem in two dimensions is presented for the case in which the orientation factor is independent of the donor-acceptor distance, and both the donors and acceptors are randomly distributed in a plane. A general solution based on the method of F�rster is possible since all distances are measured in ...

Using pharmacological and autoradiographic techniques it has been shown that botulinum neurotoxin (BoNT) is translocated across the motor nerve terminal membrane to reach a postulated intraterminal target. In the present study, the nature of this uptake process was investigated using electron microscopic autoradiography. It was found that internalization is acceptor-mediated ...

A computational and X-ray crystallographic investigation of the electronic and geometric structures of a range of sulfonyl (-SO(2)-) and phosphonyl (-PO(2)--) containing species was undertaken to investigate the nature of valency and bonding in these functional groups. The traditional representation of sulfonyl and phosphonyl species is with octet-violating Lewis structures, ...

The 4-fluorotoluene-ammonia van der Waals complex has been studied using IR-UV depletion and hole-burning spectroscopies with assignments supported by ab initio and DFT calculations of ground state binding energies and intramolecular vibrational frequencies. The experimental IR-UV depletion and hole-burning spectra presented here provide unequivocal empirical evidence that the ...

Dielectric constant and absorption measurements on boron-doped silicon samples show that transitions between the acceptor energy levels can be induced by an applied resonant AC electric field and the Stark tuning of level spacing with an external DC electric field. The relatively longer decoherence times, T2=2.6 ?s and T1=7.4 ?s, were observed by the electric echo measurement ...

It is believed that the electron spin polarized (ESP) EPR transients observed around g = 2 in plant photosystem I (PSI) are due to the radical pair P+ sub 700 A sup -1 , the oxidized primary electron donor and reduced A sub 1 acceptor. In order to identif...

There remains considerable interest in the behavior of acceptors in ZnO, the ultimate goal being the realization of device grade p-type material. Silver is a candidate acceptor, and, in this study, in situ doping of silver was performed during plasma-assisted molecular beam epitaxy. Silver concentrations, as determined by ion beam analysis, ranged between ...

One of the main obstacles to the technical application of the wide-gap semiconductor ZnO represents the difficulty to achieve reliable and sufficient p-type doping. The theoretically proposed concepts of cluster-doping or codoping should lead to an enhanced and stable p-type conductivity of ZnO. We report on PAC results obtained by codoping experiments of ZnO by ion implantation using the donor ...

Far-infrared absorption measurements have been performed in nominally undoped GaAs1-xBix (0.6% ? x ? 10.6%) for magnetic field up to 30 T. For 0.6% ? x ? 4.5%, the Lyman series of an acceptor has been observed. An exceedingly high value of the ground-state g factor provides strong evidence of Bi-related acceptor states. For x ? 5.6%, ...

While zinc oxide (ZnO) has potential for optoelectronic applications, the lack of reliable p-type doping remains a major challenge. We provide evidence that ZnO nanocrystals contain uncompensated acceptors. IR absorption peaks at liquid-helium temperatures suggest a hydrogenic acceptor with a hole binding energy of 0.4-0.5 eV. Electron ...

Vibrational analysis of the thionocarbamate fungicide tolnaftate which is antidermatophytic, antitrichophytic and antimycotic agent, primarily inhibits the ergosterol biosynthesis in the fungus, was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features, harmonic vibrational wavenumbers and torsional potential energy surface (PES) scan ...

Donor-acceptor blends based on conjugated polymers are the heart of state-of-the-art polymer solar cells, and the control of the blend morphology is crucial for their efficiency. As the film morphology can inherit the polymer conformational state from solution, the approaches for probing and controlling the polymer conformational state in the blends are of high importance. In ...

Several isotopologues of the water dimer have been studied in different matrices (Ne, Ar, Kr, and p-H(2)) at very low temperatures. A fine structure, which is more or less matrix independent and very similar for different intramolecular fundamentals of the same isotopologic dimer, is present on the high wavenumber side of the main component. The bound OD (OH) stretches of the donor have ...

Several isotopologues of the water dimer have been studied in different matrices (Ne, Ar, Kr, and p-H2) at very low temperatures. A fine structure, which is more or less matrix independent and very similar for different intramolecular fundamentals of the same isotopologic dimer, is present on the high wavenumber side of the main component. The bound OD (OH) stretches of the donor have temperature ...

The 3e' orbitals of cyclopropane have the correct symmetry to interact with low-lying unoccupied orbitals of ?-acceptor substituents and maximum overlap occurs when the two orbital systems are parallel, i.e. when the ?-acceptor bisects the ring in projection down the substituent bond. Since the cyclopropyl group is a common component of active ...

Forensics is the application of science to answer questions to a legal system; Computer forensics pertains to legal evidence found in computers and other ...

, we used time-resolved FRET (tr- FRET) to measure the donor-acceptor distances in the FRET in the doubly labeled complex is due to FRET and can be used to calculate donor-acceptor distances. Our tr-FRET

Two similar dithiafulvalene-fused conjugated polymers, with different donor-acceptor (D-A) structures, were synthesised. The polymers have different band gaps and stacking structures, as proven by the experimental results and computational studies. PMID:21842048

An approach to the theory of the acceptor ground state in cubic semiconductors is presented. The model has been developed within the framework of the four-band effective Luttinger Hamiltonian and is applicable for both Coulomb and non-Coulomb acceptors. The system of integral equations for the ground-state wave functions has been derived and its solution ...

Shewanella oneidensis MR-1 reduces selenite and tellurite preferentially under anaerobic conditions. The Se(0) and Te(0) deposits are located extracellularly and intracellularly, respectively. This difference in localization and the distinct effect of some inhibitors and electron acceptors on these reduction processes are taken as evidence of two ...

The continuing goal is to convert the rapidly accumulating mechanistic information about electron transfer (ET) kinetics (often representable in terms of simple rate constants) into precise tools for fine-tuned control of the kinetics and for design of mo...

A concerted experimental and computational study of energy transfer in nucleic acid bases and charge transfer in dialkylaminobenzonitriles, and related electron donor-acceptor molecules, indicate that the ultrafast photoprocesses occur through three-state conical interactions involving an intermediate state of biradical character.

... 16 5b Acceptor Exploaive Pressure History with 15-mm Thick Lucite Shield . . . . ... 0 0 .2 .4 .6 .8 1.0 Ai LUCITE THICKNESS FRACTION Figure 16. ...

Understanding and control of light-harvesting processes at the molecular-scale remains a fundamental challenge in solar energy conversion. Donor-bridge-acceptor molecules (DBAM), with atomically-defined interfaces made by a covalently bound bridge between donor and acceptor moieties, allow probing of excited states relevant to optical absorption and charge ...

Bismuth-doped p-type ZnO films were grown on sapphire (0001) substrates by pulsed-laser deposition at 600 �C in 1 mT oxygen pressure. The photoluminescence (PL) property of the as-grown and post-annealed Bi-doped p-type ZnO films at 10�300 K has been investigated. A well-resolved PL spectrum was obtained with acceptor bound exciton emission and conduction band to ...

Nanocrystalline TiO(2) (anatase) is an essential oxide for environment and energy applications. A combination of EXAFS spectroscopy and DFT calculations on a series of dopants with quite similar ion radius, but increasing ion charge, show boundary space charge segregation of acceptor cations. The picture illustrates the Fourier-transformed EXAFS spectrum for Sn(4+)-doped ...

The gold-ammonia bonding patterns of the complexes which are formed between the ammonia clusters (NH3)1<=n<=3 and gold clusters of different sizes that range from one gold atom to the tri-, tetra-, and 20-nanogold clusters are governed by two basic and fundamentally different ingredients: the anchoring Au-N bond and the nonconventional N-H...Au hydrogen bond. The latter resembles, by all ...

The local intermolecular structure and dynamics of a recently proposed alternative refrigerant 2,3,3,3-tetrafluoro-1-propene has been investigated using classical molecular dynamics and ab initio quantum chemical techniques. The potential for hydrogen bonding is investigated, and evidence is found for weak interactions that do not differ substantially between the two types of ...

Despite numerous experiments and static electronic structure calculations, the nature of hydrated-electron clusters, (H₂O)_n^?, remains poorly understood. Here, we introduce a hybrid ab initio molecular dynamics scheme, balancing accuracy against feasibility, to simulate vibrational and photoelectron spectra of ...

Proton translocation in the D-pathway of cytochrome c oxidase has been studied by a combination of classical molecular dynamics and the multistate empirical valence bond methodology. This approach allows for explicit Grotthuss proton hopping between water molecules. According to mutagenesis experiments, the role of proton donor/acceptor along the D-pathway is carried by the ...

The changes in the electronic structure are analyzed along the IRC of proton transfer reactions in two model systems, formic acid dimer and cyclic HF trimer. The IRC consists of three regions. In the first region, the two units between which a proton is exchanged approach each other. The vibrational mode associated with this movement is called the promoter mode. Computational ...

The authors combine analysis of measurements by femtosecond optical spectroscopy, computer simulations, and the generalized Mulliken-Hush (GMH) theory in the study of electron-transfer reactions and electron donor-acceptor interactions. The study focus is on ultrafast photoinduced electron-transfer reactions from aromatic amine solvent donors to ...

It has been reported that liver microsomes catalyze the transfer of glucose from uridine diphosphate glucose to dolichol monophosphate so as to produce dolichol monophosphate glucose. Dolichol is a polyprenol containing about 20 isoprene units. The glucosyl residue of dolichol monophosphate glucose is transferred to an endogenous acceptor on further incubation with liver ...

We have used positron annihilation spectroscopy to determine the nature and the concentrations of the open volume defects in as-grown and electron irradiated (E(el)=2 MeV, fluence 6 x 10(17) cm(-2)) ZnO samples. The Zn vacancies are identified at concentrations of [V(Zn)] approximately 2 x 10(15) cm(-3) in the as-grown material and [V(Zn)] approximately 2 x 10(16) cm(-3) in the irradiated ZnO. ...

Abstract: Computer Forensics is a process of using scientific knowledge to collect, analyze and present digital evidence to court or tribunals. Since files are the standard persistent form of data on computers, the collection, analysis and presentation of computer files as digital evidence is ...

The thermolysis of 3,3'-dimethyl bis-cyclopropene was investigated under a variety of conditions. The products were found to be isomeric xylenes. Chemiluminescence was detected by the addition of various triplet energy acceptors. Evidence is presented tha...

Precise determination of acceptors in the laser ablation grown B doped single-walled carbon nanotubes (SWCNTs) has been elusive. Photoemission spectroscopy finds evidence for subpercent substitutional B in this material, which leads to superconductivity in thin film SWNT samples.

... and confidentiality of NASA information or to the function of computer systems operated on behalf of NASA, and to preserve evidence of computer crime. ...

Mathematical models and computer simulations are used in studying evidence from many sources in order to form a scientific account of the universe.

... functions, they are particularly evident in weapon systems that encompass embedded computer systems as an integral part of the system structure. ...

... Computer Forensics is concerned with the use of computer investigation and analysis techniques in order to collect evidence suitable for ...

... Title : A Computational Analysis of Mental Image Generation: Evidence from Functional Dissociations in Split-Brain Patients. ...

Electronic charge transfer plays an important role in novel nanostructured photovoltaic materials. Standard density functional theory (DFT) as well as time-dependent DFT severely underestimate the excitation energies related to such transitions. For the paradigmatic case of a donor-acceptor dyad formed by a zinc-porphyrin donor and a C(70) fullerene ...

Control over supramolecular assemblies of donor and acceptor arrays in nanoscale dimension that facilitate efficient energy transfer resulting in tunable emission is an outstanding challenge. In pursuit of this goal, we have designed a supramolecular donor-acceptor organogel with tunable emission from green to red through controlled energy transfer by ...

Using pharmacological (Simpson, L.L., 1980, J. Pharmacol. Exp. Ther. 212:16-21) and autoradiographic techniques (Black, J.D., and J.O. Dolly, 1986, J. Cell Biol., 103:521-534), it has been shown that botulinum neurotoxin (BoNT) is translocated across the motor nerve terminal membrane to reach a postulated intraterminal target. In the present study, the nature of this uptake process was ...

... the Coulomb potential) in the quantum well. By diagonalization of the acceptor Hamiltonian in this basis the series of acceptor state energies and ...

... Title : ASSOCIATIVE MEMORY ACCEPTORS. ... This device, called an associative memory acceptor, is then studied under real-time operation. ...

We provide experimental evidence of electrical activity correlated with residual boron impurities and native point defects in undoped liquid-encapsulated Czochralski GaAs crystals. In Ga-rich samples containing > or =10/sup 17/ cm/sup -3/ boron, an 0.073-eV acceptor level is observed in which the concentration increases with Ga and B content. An ...

Reproducible and high quality N-doped ZnO (ZnO:N) films were achieved by a hydrothermal treatment method. The ZnO:N films exhibited p-type characteristics by means of the Hall-effect and the photoluminescence measurements. At room temperature, the electrical properties of ZnO:N film showed a hole concentration of 1�1016 cm-3 and hole mobility of 8.6 cm2 V-1 s-1. At 83 K two ...

An understanding of the role of the medium that lies between electron donors and acceptors is particularly important for the study of photosynthetic reaction centers where the medium is thought to have a large influence on the observed rates of electron transfer. In the bacterial photosynthetic reaction center a bacteriochlorophyll (BChl) molecule lies between the dimeric ...

By means of radioactive dopants, photoluminescence signals related to the respective chemical element are identified. In the present work, the isotope 71As (t1/2=65.3h) which decays to 71Ge (t1/2=11.2d) and subsequently to 71Ga was implanted into CdTe and ZnSe. In CdTe, the (D,A) transition related to the AsTe acceptor is identified in agreement with the literature. In ...

In monocrystalline boron-doped diamond (BDD), the diffusion of deuterium induces an electrical passivation of acceptors by the formation of (B,D) complexes. However, device applications based on this process are presently limited by the small size of available monocrystalline substrates. In this work, we show that the grain size of polycrystalline diamond is a key parameter in ...

The present paper reports on an integrated spectroscopic study of the anisole-phenol complex in a molecular beam environment. Combining REMPI and HR-LIF spectroscopy experimental data with density functional computations (TD-M05-2X/M05-2X//N07D) and first principle spectra simulations, it was possible to locate the band origin of the S(1) ? S(0) electronic transition and ...

It has been known for a long time that certain substructures bind to the heme iron in cytochromes P450. Detection of spectroscopic changes and crystal structures of protein ligand complexes have provided qualitative evidence, including for aromatic nitrogen-containing ligands. Compounds containing these same substructures are more likely to inhibit cytochrome P450s than ...

Computer Forensics involves the preservation, identification, extraction and documentation of computer evidence stored in the form of magnetically encoded information. With the proliferation of E-commerce initiatives and the increasing criminal activities...

In this work, the one-step diastereoselective synthesis of cis-2,5-disubstituted tetrahydrofurans via Lewis acid catalyzed [3 + 2] cycloadditions of donor-acceptor (D-A) cyclopropanes and aldehydes is described. The scope and limitations with respect to both reaction partners are provided. A detailed examination of the mechanism has been performed, including stereochemical ...

In the presence of Mn2+ and uridine diphosphate-N-acetyl-D-[14C]glucosamine, a total particulate fraction prepared from Dictyostelium discoideum amoebae catalyzed the transfer of N-acetyl[14C]glucosamine to endogenous membrane protein acceptors. No transfer to lipid acceptors was evident. The 14C products obtained from growth-phase and ...

An IBM 7090 computer program for calculating the Fermi-level in non- metals is described. The program can compute the Fermi-level as a function of temperature and donor and acceptor concentration for any crystal for which the band structure is known provided the doping atoms are different from the base material by only one ...

Here we consider some computational and heuristic evidence for the conjecture in the ... by considering the set of 11836 such numbers of trace at most 15. ...

We propose a multistage quantum wavepacket dynamical treatment for the study of delocalized electronic systems as well as electron transport through donor-bridge-acceptor systems such as those found in molecular-wire/electrode networks. The full donor-bridge-acceptor system is treated through a rigorous partitioning scheme that utilizes judiciously placed ...

We have recently developed some new theoretical methods for the study of the nonvertical triplet energy transfer. These methods are based on the accurate description of the potential energy surfaces of the acceptor molecule for the electronic states (singlet ground and triplet excited) involved in the process. We show a brief overview of these theoretical tools and how they ...

The process of modeling the fluorescence resonance energy transfer (FRET) process for a donor-acceptor pair can be rather challenging, yet few computer programs exist that allow such modeling to be done with relative ease. In order to address this, we have developed a Java-based program, FRETView, which allows numerous FRET parameters to be obtained with ...

... Accession Number : ADD851777. Title : RESONANT INTERACTION OF ACCEPTOR STATES WITH OPTICAL PHONONS IN SILICON. ...

... Accession Number : ADD851741. Title : RESONANT INTERACTION OF ACCEPTOR STATES AND OPTICAL PHONONS IN SILICON. ...

BackgroundThe recent sequencing of nematode genomes has laid the basis for comparative genomics approaches to study the impact of horizontal gene transfer (HGT) on the adaptation to new environments and the evolution of parasitism. In the beetle associated nematode Pristionchus pacificus HGT events were found to involve cellulase genes of microbial origin and Diapausin genes that are known from ...

ABSTRACT: BACKGROUND: The recent sequencing of nematode genomes has laid the basis for comparative genomics approaches to study the impact of horizontal gene transfer (HGT) on the adaptation to new environments and the evolution of parasitism. In the beetle associated nematode Pristionchus pacificus HGT events were found to involve cellulase genes of microbial origin and Diapausin genes that are ...

This report describes recent work done to demonstrate feasibility of a fail-safe Through Bulkhead Initiator with minimum dimensions and suitable for use in cyclical thermal environments. Much of the ground work for a fail-safe TBI was previously done by A.C. Schwartz. This study is an expansion of Schwartz`s work to evaluate devices with bulkheads of 304 stainless steel and Inconel 718; explosive ...

The dynamical behavior of model peptides was evaluated with respect to their ability to form internal proton donor-acceptor pairs using molecular dynamics simulations. The proton donor-acceptor pairs are postulated to be prerequisites for peptide bond cleavage resulting in formation of b and y ions during low energy collision-induced dissociation in tandem ...

. In some cases (e.g., DNA3 and DNA8), a small amount of nonspecific degradation is evident; neverthelessImprovement of DNA adenylation using T4 DNA ligase with a template strand and a strategically August 2007 Available online 26 November 2007 Abstract DNA with a 50 -adenylpyrophosphoryl cap (50

BackgroundAlternative splicing (AS) involving tandem acceptors that are separated by three nucleotides (NAGNAG) is an evolutionarily widespread class of AS, which is well studied in Homo sapiens (human) and Mus musculus (mouse). It has also been shown to be common in the model seed plants Arabidopsis thaliana and Oryza sativa (rice). In one of the first studies involving ...

microorganisms to coal-tar-waste-constituents and to explore the possible terminal electron acceptor limitationsTechnology, Ministry of Science and Aerobic and Anaerobic Coal Tar Waste Biodegradation 115 #12;Technology, India. We Tar Waste by Subsurface Microbial Communities C. Bakermans,* A.M. Hohnstock-Ashe, S. Padmanabhan, P

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

The use of the univalent indium reagent [In([18]crown-6)][OTf] as a donor is investigated by its reactions with acceptors including InX(3) (X=Cl, Br, I). The donor-acceptor complexes of the form [X([18]crown-6)In-InX(3)] obtained in this manner represent the first new isomeric form of indium(II) halides identified for at least five decades. The formation ...

We present ab initio density-functional calculations for acceptors, donors, and native defects in aluminum nitride, showing that acceptors are deeper (Be~0.25 eV, Mg~0.45 eV) and less soluble than in GaN; at further variance with GaN, both the extrinsic donors SiAl and CAl, and the native donor VN (the anion vacancy) are found to be deep (about 1 to 3 eV ...

Oxidative protein folding is mediated by a proteinaceous electron relay system, in which the concerted action of protein disulfide isomerase and Ero1 delivers the electrons from thiol groups to the final acceptor. Oxygen appears to be the final oxidant in aerobic living organisms, although the existence of alternative electron acceptors, e.g. fumarate or ...

We report on the investigation of 10 mol% gadolinium-doped cerium oxide thin films of various microstructures prepared by pulsed laser deposition. Depending on substrate, growth conditions and hence microstructure, the electric conductivity values vary considerably by several orders of magnitude. Remarkably, in the sample with the highest grain boundary density, we even have ...

The template-directed synthesis of a bistable donor-acceptor [2]catenane wherein both translational isomers--one in which a tetrathiafulvalene unit in a mechanically interlocked crown ether occupies the cavity of a cyclobis(paraquat-p-phenylene) ring and the other in which a 1,5-dioxynaphthalene unit in the crown ether resides inside the cavity of the tetracationic ...

The template-directed synthesis of a bistable donor-acceptor [2]catenane wherein both translational isomers�one in which a tetrathiafulvalene unit in a mechanically interlocked crown ether occupies the cavity of a cyclobis(paraquat-p-phenylene) ring and the other in which a 1,5-dioxynaphthalene unit in the crown ether resides inside the cavity of the tetracationic ...

Photoluminescence and temperature-dependent Hall measurements of nonintentionally doped HgCdTe epilayers were compared. These films were grown by liquid phase epitaxy and postannealed under different conditions as follows: a p-type annealing was used to control the mercury vacancy concentration and a n-type annealing under saturated Hg atmosphere was used to fill the mercury vacancies. The ...

This work compares the photoinduced unimolecular electron transfer rate constants for two different solute molecules (D-SSS-A and D-SRR-A) in water and DMSO solvents. The D-SSS-A solute has a cleft between the electron donor and acceptor units, which is able to contain a water molecule but is too small for DMSO. The rate constant for D-SSS-A in water is significantly higher ...

We demonstrate the influence of spectral linewidths of individual donor-acceptor couples on energy transfer efficiency in semiconductor nanocrystal-DNA-organic dye conjugates. Temperature-dependent single molecule and ensemble spectroscopy data are analyzed using the F�rster theory within the macroscopic and microscopic approaches. The results obtained ...

Single wall carbon nanotubes (SWNT) and multiwall carbon nanotubes (MWNT) were linked to thioglycolic acid (TGA)-capped CdTe nanoparticles (NP) through electrostatic interactions producing photoactive superstructures. The novel nanohybrids were characterized both in the ground and excited states with specific accent on electron-transfer chemistry. In fact, both assays provide kinetic and ...

Males used computers more than females for programming and game-playing, not more for other computer applications in which the computer was a tool. Cognitive effects were similar for both sexes.

unknown for room-temperature experiments. In this computational work, the number of proton acceptor bonds of the water surface at room temperature using the EMP polarizable model recently deployed by Buch.3-water interface based on molecular environment. A simple geometric description of hydrogen bonding is deployed

be conjugated with organic dye molecules and silane group is coupled with semiconductor nanoparticle surfaces was investigated by computer simulation of the system. Experimental Section Synthesis of Silane-Conjugated Sulforhodamine B. Silane conjugated sulforhodamine B (SRhB-silane) was synthesized through the reaction between

In the present article two families of dioximato-iron complexes are characterized by means of M�ssbauer spectroscopy and quantum chemical calculations. Both spectroscopic and computational methods outline the difference between the two types of dioximato complexes regarding valence electron densities of iron, originating from strong donor-acceptor ...

The report summarizes the results of a research project aimed at developing a better mechanistic understanding of the phenomena controlling in situ biological activity. A methodology involving laboratory-column experiments and computer modeling was utilized to investigate the formation of biologically active zones (BAZs) when a limiting electron acceptor ...

A series of one-photon (OPA) absorption spectra for fluorine-based donor pi acceptor molecules is presented and spectroscopically assigned, based upon the results obtained from time-dependent density functional theory (TDDFT). The computed excitation ener...

A series of one-photon absorption spectra for fluorene-based donor- pi;-acceptor molecules is presented and spectroscopically assigned, based upon the results obtained from time-dependent density functional theory. The computed excitation energies were ge...

The energies of the highest occupied and lowest empty molecular orbitals were calculated for the chromophore groups of the proteins phycocyanin and phycoerythrin. These tetrapyrrole groups on the algal proteins are shown to provide them with the potential of acting as efficient electron donors and acceptors. In addition, the ..pi.. electron charges and bond orders were also ...

A computational study of the cooperative effect of hydrogen bonding in linear trimers comprised of HCN and HBO molecules was undertaken at the MP2/6-311++G(2d,2p) level of theory. It was found that the third molecule leads to enhancement of the binding relative to that of the dimer species comprising these monomers. HBO is a better proton acceptor and a ...

BackgroundThis review examines the evidence for an association between computer work and neck and upper extremity disorders (except carpal tunnel syndrome).MethodsA systematic critical review of studies of computer work and musculoskeletal disorders verified by a physical examination was performed.ResultsA total of 22 studies (26 ...

Two membrane preparation containing glucan synthase activity were obtained by lysis of regenerating sphaeroplasts (enzyme A) or mechanical breakage (enzyme B) of yeast (Candida albicans) cells. The reaction products of both enzymes (glucans A and B respectively) were characterized as linear beta-1,3-linked glucans on the basis of chemical and enzymic analysis. In addition, two pools of glucan ...

Fluorescent DNA-labeling cassettes are designed to have a common absorbing chromophore matched to a single exciting laser wavelength, but up to four different emitters. Experiments reported here have examined the energy-transfer rates and fluorescence polarization characteristics for two different types of cassette, involving three distinct relative orientations of the donor and ...

The infrared multiphoton dissociation (IRMPD) of CDCl3 in the presence of O2 and NO2 as acceptor gases has been studied. We have worked with both pure CDCl3 and mixtures with CHCl3. The reaction mechanism following IRMPD of CDCl3 is discussed in detail. CCl2O, CCl4 and DCl were found to be the main products. With added O2, the observed CDCl3 dissociation was larger than with ...

Lipoteichoic acid (LTA) from Lactobacillus casei contains poly(glycerophosphate) substituted with D-alanyl ester residues. The distribution of these residues in the in vitro-synthesized polymer is uniform. Esterification of LTA with D-alanine may occur in one of two modes: (i) addition at random or (ii) addition at a defined locus in the poly(glycerophosphate) chain followed by redistribution of ...

... Accession Number : ADA201675. Title : An Interrogative Model of Computer-Aided Adaptive Testing: Some Experimental Evidence. ...

The structures, interaction energies and vibrational spectra of some molecular complexes of hydrogen cyanide with several oxygen, nitrogen and halogen compounds have been studied at the correlated level, using a triple zeta basis set with diffuse and polarization functions on all atoms. The partner molecules were chosen in order to investigate whether the structures of the complexes were of the ...

In this paper we perform a systematic investigation on all-trans polyacetylene chains of different lengths, end-capped with moieties of different donor or acceptor natures and different strengths, to infer useful structure/property relationship rules and behavioral patterns. The values for bond length alternation (BLA), longitudinal polarizability, and first and second ...

A magnetic particle-based immuno-supported liquid membrane assay (m-ISLMA) based on chemiluminescence detection of a horseradish peroxidase-labeled hapten tracer that allows sample cleanup, analyte enrichment, and detection in a single analysis unit has been developed. Antibodies were immobilized on magnetic beads, and their position in the acceptor was controlled by two ...

With the development of light-harvesting organic materials for solar cell applications and molecular systems with fine-tuned colors for nonemissive electrochromic devices (e.g., smart windows, e-papers), a number of technical challenges remain to be overcome. Over the years, the concept of "spectral engineering" (tailoring the complex interplay between molecular physics and the various optical ...

Photoluminescence (PL) properties are reported for a set of m-plane GaN films with Mg doping varied from mid 1018cm-3 to well above 1019 cm-3. The samples were grown with MOCVD at reduced pressure on low defect density m-plane bulk GaN templates. The sharp line near bandgap bound exciton (BE) spectra observed below 50 K, as well as the broader donor-acceptor pair (DAP) PL ...

Photoinduced electron transfer (ET) between coumarin dyes and aromatic amines has been investigated in Triton-X-100 micellar solutions and the results have been compared with those observed earlier in homogeneous medium. Significant static quenching of the coumarin fluorescence due to the presence of high concentration of amines around the coumarin fluorophore in the micelles has been observed in ...

Energy transfer is enhanced by translational diffusion of the donor and acceptor [Steinberg, I. Z. & Katchalski, E. (1968) J. Chem. Phys. 48, 2404-2410]. The effect of diffusion on energy transfer depends on D?₀/s², in which D is the sum of the diffusion coefficients of the donor and acceptor, ...

The anaerobic microbial oxidation of toluene to CO₂ coupled to humus respiration was demonstrated by use of enriched anaerobic sediments from the Amsterdam petroleum harbor (APH) and the Rhine River. Both highly purified soil humic acids (HPSHA) and the humic quinone moiety model compound anthraquinone-2,6-disulfonate (AQDS) were utilized as terminal electron ...

A computational model to predict acute aquatic toxicity to the ciliate Tetrahymena pyriformis has been developed. A general prediction of toxicity can be based on three consecutive steps: 1. Identification of a potential reactive mechanism via structural alerts; 2. Confirmation and quantification of (bio)chemical reactivity; 3. Establishing a relationship between calculated ...

This program addressed issues that arise in connection with the use of computer-generated animations, simulations, and recreations as demonstrative and substantive evidence in civil and criminal cases. Faculty based their discussion on specific examples o...

A computational study is conducted on dithia-anthracenophane (DTA), for which there is experimental evidence for coherent resonance energy transfer dynamics, and on dimethylanthracene (DMA), a molecule representing the energy donor and the acceptor in DTA. Electronic excitation energies are calculated by configuration interaction ...

The nature and the strength of the interactions occurring between aromatic primary amines and CO(2) have been investigated by combining infrared spectroscopy with molecular modelling. A series of infrared absorption experiments on various aromatic mono- and diamines in supercritical CO(2) have been performed at constant temperature (T = 40 degrees C) for various CO(2) pressures varying from 6 to ...

A detailed understanding of the catalytic strategy of cellulases is key to finding alternative ways to hydrolyze cellulose to mono-, di-, and oligosaccharides. Endoglucanases from glycoside hydrolase family 8 (GH8) catalyze the hydrolysis of beta-1,4-glycosidic bonds in cellulose by an inverting mechanism believed to involve a oxacarbenium ion-like transition state (TS) with a boat-type ...

The ground electronic state (X(1)A(1)) of hexafluoroacetylacetone (HFAA) has been subjected to synergistic experimental and theoretical investigations designed to resolve controversies surrounding the nature of intramolecular hydrogen bonding for the enol tautomer. Cryogenic (93K) X-ray diffraction studies were conducted on single HFAA crystals grown in situ by means of the zone-melting technique, ...

BackgroundAs the amount of genome sequencing data grows, so does the problem of computational gene identification, and in particular, the splicing signals that flank exon borders. Traditional methods for identifying splicing signals have been created and optimized using sequences from model organisms, mostly vertebrate and yeast species. However, as genome sequencing extends ...

Intramolecular reorganization energies and Franck-Condon integrals of two redox cofactors of bacterial photosynthetic reaction centers have been evaluated by DFT computations of the optimum geometries and vibrational frequencies of the normal and reduced forms. The intramolecular modes which play a major role in electron transfer dynamics have been identified by Duschinsky's ...

Effects of change in pH have been investigated on spinach leaf discs by measuring fluorescence induction kinetics using plant efficiency analyzer (PEA). On the basis of computational analysis of the results, we have reported that acidic pH causes a significant inhibition of the donor and the acceptor side of PS II. Energy flux models have been presented ...

The origin of the temperature dependence of kinetic isotope effects (KIEs) in enzyme reactions is a problem of general interest and a major challenge for computational chemistry. The present work simulates the nuclear quantum mechanical (NQM) effects and the corresponding KIE in dihydrofolate reductase (DHFR) and two of its mutants by using the empirical valence bond (EVB) and ...

The interplay between aromatic electron delocalization and intermolecular hydrogen bonding is thoroughly investigated using multicenter delocalization analysis. The effect on the hydrogen bond strength of aromatic electron delocalization within the acceptor and donor molecules is determined by means of the interaction energies between monomers, calculated at the ...

In this paper, we have computed the quadratic nonlinear optical (NLO) properties of a class of weak charge transfer (CT) complexes. These weak complexes are formed when the methyl substituted benzenes (donors) are added to strong acceptors like chloranil (CHL) or di-chloro-di-cyano benzoquinone (DDQ) in chloroform or in dichloromethane. The formation of ...

In this paper, we have computed the quadratic nonlinear optical (NLO) properties of a class of weak charge transfer (CT) complexes. These weak complexes are formed when the methyl substituted benzenes (donors) are added to strong acceptors like chloranil (CHL) or di-chloro-di-cyano benzoquinone (DDQ) in chloroform or in dichloromethane. The formation of ...

Using density functional theory (DFT) combined with the first-principles nonequilibrium Green's function (NEGF), we investigated the electron-transport properties and rectifying behaviors of several molecular junctions based on the bis-2-(5-ethynylthienyl)ethyne (BETE) molecule. To examine the roles of different rectification factors, asymmetric electrode-molecule contacts and ...

During ubiquitin conjugation, the thioester bond that links "donor" ubiquitin to ubiquitin-conjugating enzyme (E2) undergoes nucleophilic attack by the ?-amino group of an acceptor lysine, resulting in formation of an isopeptide bond. Models of ubiquitination have envisioned the donor ubiquitin to be a passive participant in this process. However, we show here that the I44A ...

opening and closing of stomata on the surfaces of leaves of the plant Xanthium strumarium L. (cocklebur

... Viewed; Computer Workers Unveil Evidence of Fraud; NAMFREL Allegedly Funded by CIA; Central Bank Approves Import of Soybeans; Drop in ...

... the longitudinal validity of the predictor measures and good evidence that the measures can effectively be administered via laptop computers. 15. ...

... Grill and Berridge (1985) have suggested that palatability processing involves two mechanisms and have provided evidence that the ingestive and ...

... Qualitative representations are compared using SME, a computational model of analogy and similarity that is supported by psychological evidence ...

Emphasizes the methods of observing, gathering and analyzing physical evidence to solve mysteries and the use of computational science to gain useful information in forensic analysis.

... Biology Evidence-Based Obstetrics & Gynecology International Journal of Gynecology & Obstetrics The International Journal of Medical Robotics and Computer ...

The activities are organized according to progressive difficulty in mathematics. ..... models and computer simulations are used in studying evidence from ...

Conjugate electrons measured by the FAST satellite at 1700 km showed evidence for energization by inertial Alfven waves. Ionization rates computed from ...

... allows for habits of limited inference. These relativizations make inferences non-monotonic not only in evidence and rules, but also in computation. ...

Singlet excitation energies for a series of acceptor para-substituted N,N-dimethyl-anilines that are dual (4DMAB-CN, 3M4MAB-CN, MHD) and nondual (4AB-CN, 3M4AB-CN, 4MAB-CN, 3M4DMAB-CN, HHD, and MMD) fluorescent have been performed using the TDDFT method. The aim of this study is to investigate the influence of changing donor groups as well as the addition of methyl groups to ...

In this paper, the effect of alkyl substitution at the hydrogen bond acceptor and its chain length on the strength and nature of hydrogen bonding is presented. In the present study we combine both experimental and computational methods to investigate the characteristics of O-H...O and O-H...S hydrogen bonding in the complexes of p-cresol (p-CR) with ...

and evidence-based practice in healthcare. At UOIT, he teaches In the Health Information Management Program An Evidence-Based Learning Approach To Development And Evaluation Of An Interprofessional Core Competency an evidence-based learning framework for improving the education and interprofessional competency development

and to safe these traces can hold good evidence against criminals. Instead of classic investigation, which has on a classical crime scene whereas in digital crime scenes the traces and evidences are often automatically investigation has to be to preserve evidences as fast as possible. To fully understand where the traces

Treatment of membranes of Heliobacillus mobilis with high concentrations of the chaotropic agent urea resulted in the removal of the iron-sulfur centers FA and FB from the reaction center, as indicated by EPR spectra under strongly reducing conditions. In urea-treated membranes, transient absorption measurements upon a laser flash indicated a recombination between the photo-oxidized primary donor ...

A computational experiment is described for the organic chemistry laboratory that allows students to estimate the relative strengths of the intramolecular hydrogen bonds of usnic and isousnic acids, two related lichen secondary metabolites. Students first extract and purify usnic acid from common lichens and obtain [superscript 1]H NMR and IR spectra. The [superscript 1]H NMR ...

Due to the lack of standards in reporting digital evidence items, investigators are facing difficulties in efficiently presenting their findings. This paper proposes a standard for digital evidence to be used in reports that are generated using computer forensic software tools. The authors focused on developing a standard digital ...