REACTS 1970, Proceedings of the Regional Educators Annual Chemistry Teaching Symposium (1st, College Park, Maryland, January 14, 1970).

ERIC Educational Resources Information Center

Heikkinen, Henry

These proceedings of a symposium organized by the chemistry department of the University of Maryland contain the texts of addresses given to approximately 200 chemistry teachers and educators from adjacent areas. An outline of the University of Maryland undergraduate chemistry curriculum is given and a summary of discussions between school and…

Algorithms Bridging Quantum Computation and Chemistry

NASA Astrophysics Data System (ADS)

McClean, Jarrod Ryan

The design of new materials and chemicals derived entirely from computation has long been a goal of computational chemistry, and the governing equation whose solution would permit this dream is known. Unfortunately, the exact solution to this equation has been far too expensive and clever approximations fail in critical situations. Quantum computers offer a novel solution to this problem. In this work, we develop not only new algorithms to use quantum computers to study hard problems in chemistry, but also explore how such algorithms can help us to better understand and improve our traditional approaches. In particular, we first introduce a new method, the variational quantum eigensolver, which is designed to maximally utilize the quantum resources available in a device to solve chemical problems. We apply this method in a real quantum photonic device in the lab to study the dissociation of the helium hydride (HeH+) molecule. We also enhance this methodology with architecture specific optimizations on ion trap computers and show how linear-scaling techniques from traditional quantum chemistry can be used to improve the outlook of similar algorithms on quantum computers. We then show how studying quantum algorithms such as these can be used to understand and enhance the development of classical algorithms. In particular we use a tool from adiabatic quantum computation, Feynman's Clock, to develop a new discrete time variational principle and further establish a connection between real-time quantum dynamics and ground state eigenvalue problems. We use these tools to develop two novel parallel-in-time quantum algorithms that outperform competitive algorithms as well as offer new insights into the connection between the fermion sign problem of ground states and the dynamical sign problem of quantum dynamics. Finally we use insights gained in the study of quantum circuits to explore a general notion of sparsity in many-body quantum systems. In particular we use

Disciplines, models, and computers: the path to computational quantum chemistry.

PubMed

Lenhard, Johannes

2014-12-01

Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

2016 AMS Mario J. Molina Symposium

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

Zhang, Renyi

A named symposium to honor Dr. Mario J. Molina was held 10–14 January 2016, as part of the 96th American Meteorological Society (AMS) Annual Meeting in New Orleans, Louisiana. Dr. Molina first demonstrated that industrially produced chlorofluorocarbons (CFCs) decompose in the stratosphere and release chlorine atoms, leading to catalytic ozone destruction. His research in stratospheric chemistry was instrumental to the establishment of the 1987 United Nations Montreal Protocol to ban ozone-depleting substances worldwide. Dr. Molina’s contributions to preserving the planet Earth not only save the atmospheric ozone layer, but also protect the climate by reducing the emissions of greenhouse gases.more » He was awarded the 1995 Nobel Prize in Chemistry for his pioneering research in understanding the stratospheric ozone loss mechanism. In 2013, President Barack Obama announced Dr. Molina as a recipient of the Presidential Medal of Freedom. The 2016 AMS Molina Symposium honored Dr. Molina’s distinguished contributions to research related to atmospheric chemistry. The symposium contained an integrated theme related to atmospheric chemistry, climate, and policy. Dr. Molina delivered a keynote speech at the Symposium. The conference included invited keynote speeches and invited and contributed oral and poster sessions, and a banquet was held on Tuesday January 12, 2016. The symposium covered all aspects of atmospheric chemistry, with topics including (1) Stratospheric chemistry, (2) Tropospheric chemistry, (3) Aerosol nucleation, growth, and transformation, (4) Aerosol properties, (5) Megacity air pollution, and (6) Atmospheric chemistry laboratory, field, and modeling studies. This DOE project supported 14 scientists, including graduate students, post docs, junior research scientists, and non-tenured assistant professors to attend this symposium.« less

Recent Advances in Archaeological Chemistry: A Summary of the Three Major Papers Presented as an Introduction to the Archeological Chemistry Symposium, Anaheim, California

NASA Astrophysics Data System (ADS)

Chen, Wen; Orna, Mary Virginia; O. S., U.

1996-06-01

Modern archaeology is fully supported by advances in science and technology. With the development of chemical and biochemical analyses, the task of the archaeological chemist has become more complex than ever over the past decade. In the symposium on archaeological chemistry held at the American Chemical Society National Meeting in Anaheim, California, from April 2-6, 1995, three noted scientists who have made seminal contributions in their respective fields presented an accompanying pedagogical symposium to provide introductory information on how modern chemistry and biochemistry have revolutionized modern archaeological studies at a molecular level. These three scientists and their presentations were: Stanley Ambrose, "Advances in Stable Isotope Analysis in Dietary Reconstruction"; Svante Pääbo, "Ancient DNA as a Means to Study the History of Humans and Extinct Creatures"; and Robert Hedges, "Radiocarbon Dating of Archaeological Bone by Accelerator Mass Spectrometry.

From transistor to trapped-ion computers for quantum chemistry.

PubMed

Yung, M-H; Casanova, J; Mezzacapo, A; McClean, J; Lamata, L; Aspuru-Guzik, A; Solano, E

2014-01-07

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

From transistor to trapped-ion computers for quantum chemistry

PubMed Central

Yung, M.-H.; Casanova, J.; Mezzacapo, A.; McClean, J.; Lamata, L.; Aspuru-Guzik, A.; Solano, E.

2014-01-01

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology. PMID:24395054

Understanding Quantum Numbers in General Chemistry Textbooks

ERIC Educational Resources Information Center

Niaz, Mansoor; Fernandez, Ramon

2008-01-01

Quantum numbers and electron configurations form an important part of the general chemistry curriculum and textbooks. The objectives of this study are: (1) Elaboration of a framework based on the following aspects: (a) Origin of the quantum hypothesis, (b) Alternative interpretations of quantum mechanics, (c) Differentiation between an orbital and…

Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry

NASA Astrophysics Data System (ADS)

Stevens, Jonathan

2017-07-01

Continuing advances in computational chemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computational quantum chemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented.

PREFACE: The 5th International Symposium on Quantum Theory and Symmetries (QTS5)

NASA Astrophysics Data System (ADS)

Gadella, M.; Izquierdo, J. M.; Kuru, S.; Negro, J.; del Olmo, M. A.

2008-08-01

integrable systems 7. Symmetries in condensed matter and statistical physics 8. Symmetries in particle physics, nuclear, atomic and molecular physics 9. Nonlinear quantum mechanics 10. Time asymmetric quantum mechanics 11. SUSY quantum mechanics, PT symmetries and pseudo-Hamiltonians 12. Mathematical methods for symmetries and quantum theories 13. Symmetries in chemistry, biology and other sciences Papers accepted for publication in this issue aim to provide a survey of the state of the art in different fields and contain contributions from plenary speakers. In addition, the issue contains contributions from other participants and it has also been open to other authors whose work fits into the topics of the conference. In any case, all the contributions have been refereed according to the high standards of Journal of Physics A: Mathematical and Theoretical. We are much indebted to several institutions; without their support the organization of the QTS5 symposium would not have been possible. In this respect we acknowledge the Ministerio de Educación of Spain and Junta de Castilla y León for general financial support; to Fundación Universidades de Castilla y León for a number of grants to young researchers who otherwise would not have attended the conference; also to the European Physical Society that provided a number of grants for eastern countries, and to the University of Valladolid where the event took place. We thank IOP Publishing and the staff of Journal of Physics A: Mathematical and Theoretical for the publication of this special issue. In addition, we want to express our gratitude to other members of the Local Organizing Committe of QTS5, who are not Editors of this special issue: Oscar Arratia, Juan A Calzada and Fernando Gómez. Finally, we would like to thank all the participants in the QTS5 conference for their presence, contributions, and for the good atmosphere achieved during their stay. We hope that the experience of spending these days in Valladolid

Profiles in chemistry: a historical perspective on the national organic symposium.

PubMed

Fenlon, Edward E; Myers, Brian J

2013-06-21

This perspective delineates the history of the National Organic Chemistry Symposium (NOS) and, in doing so, traces the development of organic chemistry over the past 88 years. The NOS is the premier event sponsored by the ACS Division of Organic Chemistry (ORGN) and has been held in odd-numbered years since 1925, with the exceptions of 1943 and 1945. During the 42 symposia, 332 chemists have given 549 plenary lectures. The role the NOS played in the launch of The Journal of Organic Chemistry and Organic Reactions and the initiation of the Roger Adams Award are discussed. Representative examples highlighting the chemistry presented in each era are described, and the evolution of the field is examined by assigning each NOS talk to one of seven subdisciplines and analyzing how the number of talks in each subdiscipline has changed over time. Comparisons of the demographics of speakers, attendees, and ORGN members are made, and superlatives are noted. Personal interest stories of the speakers are discussed, along with the relationships among them, especially their academic lineage. Logistical aspects of the NOS and their historical trends are reviewed. Finally, the human side of science is examined, where over the past century, the NOS has been intertwined with some of the most heated debates in organic chemistry. Conflicts and controversies involving free radicals, reaction mechanisms, and nonclassical carbocations are discussed.

Quantum chemistry in environmental pesticide risk assessment.

PubMed

Villaverde, Juan J; López-Goti, Carmen; Alcamí, Manuel; Lamsabhi, Al Mokhtar; Alonso-Prados, José L; Sandín-España, Pilar

2017-11-01

The scientific community and regulatory bodies worldwide, currently promote the development of non-experimental tests that produce reliable data for pesticide risk assessment. The use of standard quantum chemistry methods could allow the development of tools to perform a first screening of compounds to be considered for the experimental studies, improving the risk assessment. This fact results in a better distribution of resources and in better planning, allowing a more exhaustive study of the pesticides and their metabolic products. The current paper explores the potential of quantum chemistry in modelling toxicity and environmental behaviour of pesticides and their by-products by using electronic descriptors obtained computationally. Quantum chemistry has potential to estimate the physico-chemical properties of pesticides, including certain chemical reaction mechanisms and their degradation pathways, allowing modelling of the environmental behaviour of both pesticides and their by-products. In this sense, theoretical methods can contribute to performing a more focused risk assessment of pesticides used in the market, and may lead to higher quality and safer agricultural products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Current Status and Future Perspectives in Flavor Research: Highlights of the 11th Wartburg Symposium on Flavor Chemistry & Biology.

PubMed

Hofmann, Thomas; Krautwurst, Dietmar; Schieberle, Peter

2018-03-14

The 11th Wartburg Symposium on Flavor Chemistry & Biology, held at the hotel "Auf der Wartburg" in Eisenach, Germany, from June 21 to 24 in 2016, offered a venue for global exchange on cutting-edge research in chemistry and biology of odor and taste. The focus areas were (1) functional flavor genomics and biotechnology, (2) flavor generation and precursors, (3) new approaches and precursors, (4) new approaches and technologies, (5) new molecules and structure/activity relationships, (6) food-borne bioactives and chemosensory health prevention, and (7) chemosensory reception, processing, and perception. Selected from more than 250 applicants, 160 distinguished scientists and rising stars from academia and industry from 24 countries participated in this multidisciplinary event. This special issue comprises a selection of 33 papers from oral presentations and poster contributions and is prefaced by this symposium introduction to carve out essential achievements in odor and taste chemistry and to share future research perspectives.

Quantum Chemistry; A concise introduction for students of physics, chemistry, biochemistry and materials science

NASA Astrophysics Data System (ADS)

Thakkar, Ajit J.

2017-09-01

This book provides non-specialists with a basic understanding of the underlying concepts of quantum chemistry. It is both a text for second- or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely use spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference.

On the Making of Quantum Chemistry in Germany

NASA Astrophysics Data System (ADS)

Karachalios, Andreas

During the 1990s several historians of science have studied the emergence of quantum chemistry as an autonomous discipline in different national contexts (Nye, 1993; Simões, 1993; Simões, forthcoming; Gavroglu and Simões, 1994; Karachalios, 1997a). Beyond these disciplinary studies, a number of contributions to special aspects of this theme have appeared (Schweber, 1990; Gavroglu, 1995; Simões and Gavroglu, 1997, 1999a,b; Schwarz et al., 1999). In this literature the birth of quantum chemistry has generally been associated with two dates: the 1927 paper of Walter Heitler and Fritz London and the year 1931 in which Linus Pauling and John Clarke Slater independently explained the tetrahedral orientation of the four bonds of the carbon atom. To these dates we might also add a third: in 1928 London published a paper, 'Zur Quantentheorie der homöopolaren Valenzzahlen' (London, 1928), in which he gave a quantum mechanical explanation of the classical chemical notion of valency. There he showed a relationship between the valency numbers and the spectroscopical multiplicity, namely that valency=multiplicity-1. This relation established a bridge between physical and chemical facts. Taken together, these developments constitute important events for the international development of quantum chemistry.

Quantum Dots: An Experiment for Physical or Materials Chemistry

ERIC Educational Resources Information Center

Winkler, L. D.; Arceo, J. F.; Hughes, W. C.; DeGraff, B. A.; Augustine, B. H.

2005-01-01

An experiment is conducted for obtaining quantum dots for physical or materials chemistry. This experiment serves to both reinforce the basic concept of quantum confinement and providing a useful bridge between the molecular and solid-state world.

Proceedings of the frst joint american chemical society agricultural and food chemistry division – american chemical society international chemical sciences chapter in Thailand symposium on agricultural and food chemistry

USDA-ARS?s Scientific Manuscript database

This Proceedings is a compilation of papers from contributed oral and poster presentations presented at the first joint symposium organized by the American Chemical Society Agricultural and Food Chemistry Division and the American Chemical Society International Chemical Sciences Chapter in Thailand ...

Symposium introduction: the first joint American Chemical Society Agricultural and Food Chemistry Division and the American Chemical Society International Chemical Sciences Chapter in Thailand

USDA-ARS?s Scientific Manuscript database

The American Chemical Society (ACS) Agricultural and Food Chemistry Division (AGFD) and the ACS International Chemical Sciences Chapter in Thailand (ICSCT) worked together to stage the “1st Joint ACS AGFD - ACS ICSCT Symposium on Agricultural and Food Chemistry,” which was held in Bangkok, Thailand ...

FOREWORD: Third Nordic Symposium on Computer Simulation in Physics, Chemistry, Biology and Mathematics

NASA Astrophysics Data System (ADS)

Kaski, K.; Salomaa, M.

1990-01-01

), physics (fluid-dynamical and quantum-mechanical calculations; extensive numerical simulations of various condensed-matter systems; the development of stellar constellations, even the early Universe), chemistry (quantum-chemical calculations on the structures of new chemical compounds; chemical reactions and reaction dynamics), and biology (various models, for example, in population dynamics). We succeeded in our effort to assemble several internationally recognized researchers of Computational Science to deliver invited talks on a couple of exceptionally beautiful late-summer days in the modern premises of the Adult Education Center at Lahti. Among the plenary speakers, Per Bak described his highly original work on self-organized criticality. David Ceperley discussed pioneering numerical simulations of superfluid helium in which, for the first time, Feynman's path-integral formulation of quantum mechanics has been implemented on a computer. Jim Gunton presented his comprehensive studies of the Cahn-Hilliard equation for the dynamics of ordering in a condensed-matter system far from equilibrium, while Alex Hansen explained those on nonlinear breakdown in disordered materials. Representing the important field of computational chemistry, Bo Jönsson dealt with attractive forces between polyelectrolytes. Kurt Kremer gave an interesting account on computer-simulation studies of complex polymer systems, while Ole Mouritsen reviewed studies of interfacial fluctuations in lipid membranes. Pekka Pyykkö introduced his pioneering work which has led to predictions of completely novel chemical species. Annette Zippelius gave an expert introduction to the highly active field of neural networks. It is evident from each of these intriguing plenary contributions that, indeed, the computational approach is a frontier field of science, possibly providing the most versatile research method available today. We also arranged a competition for the best Posters presented at the Symposium; the

Let Students Derive, by Themselves, Two-Dimensional Atomic and Molecular Quantum Chemistry from Scratch

ERIC Educational Resources Information Center

Ge, Yingbin

2016-01-01

Hands-on exercises are designed for undergraduate physical chemistry students to derive two-dimensional quantum chemistry from scratch for the H atom and H[subscript 2] molecule, both in the ground state and excited states. By reducing the mathematical complexity of the traditional quantum chemistry teaching, these exercises can be completed…

Quantum theory and chemistry: Two propositions

NASA Technical Reports Server (NTRS)

Aronowitz, S.

1980-01-01

Two propositions concerning quantum chemistry are proposed. First, it is proposed that the nonrelativistic Schroedinger equation, where the Hamiltonian operator is associated with an assemblage of nuclei and electrons, can never be arranged to yield specific molecules in the chemists' sense. It is argued that this result is a necessary condition if the Schroedinger has relevancy to chemistry. Second, once a system is in a particular state with regard to interactions among its components (the assemblage of nuclei and electrons), it cannot spontaneously eliminate any of those interactions. This leads to a subtle form of irreversibility.

Prominent Chemists Team Up to Review Frontiers in Chemistry.

ERIC Educational Resources Information Center

Baum, Rudy M.

1989-01-01

Discusses a symposium which focused on the influence of inorganic chemistry on organic synthesis, the impact of organic chemistry on biochemistry and vice versa, chemical reaction dynamics, and advances in inorganic chemistry. Explains the purpose of the symposium was to illustrate the intellectual dynamism of modern chemistry. (MVL)

PREFACE: The 5th International Symposium in Quantum Theory and Symmetries (QTS5)

NASA Astrophysics Data System (ADS)

Arratia, O.; Calzada, J. A.; Gómez-Cubillo, F.; Negro, J.; del Olmo, M. A.

2008-02-01

This volume of Journal of Physics: Conference Series contains the Proceedings of the 5th International Symposium in Quantum Theory and Symmetries (QTS5), held in Valladolid, Spain, 22-28 July 2007. This is the fifth of a series of conferences previously held in Goslar (Germany) 1999, QTS1; Cracow (Poland) 2001, QTS2; Cincinnati (USA) 2003, QTS3, and Varna (Bulgaria) 2005, QTS4. The QTS5 symposium gathered 181 participants from 39 countries working in different fields on Theoretical Physics. The spirit of the QTS conference series is to join researchers in a wide variety of topics in Theoretical Physics, as a way to make accessible recent results and the new lines of different fields. The QTS5 conference offered the following list of topics: Symmetries in String Theory, Quantum Gravity and related Symmetries in Quantum Field Theories, Conformal and Related Field Theories, Lattice and Noncommutative Theories, Gauge Theories Quantum Computing, Information and Control Foundations of Quantum Theory Quantum Optics, Coherent States, Wigner Functions Dynamical and Integrable Systems Symmetries in Condensed Matter and Statistical Physics Symmetries in Particle Physics, Nuclear, Atomic and Molecular Nonlinear Quantum Mechanics Time Asymmetric Quantum Mechanics SUSY Quantum Mechanics, PT symmetries and pseudo-Hamiltonians Mathematical Methods for Symmetries and Quantum Theories Symmetries in Chemistry Biology and other Sciences Papers accepted for publication in the present issue are based on the contributions from the participants in the QTS5 conference after a peer review process. In addition, a special issue of Journal Physics A: Mathematical and Theoretical contains contributions from plenary speakers, some participants as well as contributions from other authors whose works fit into the topics of the conference. The organization of the conference had the following pattern. In the morning there were five plenary or general sessions for all the participants, which aimed to

Cold molecules: Progress in quantum engineering of chemistry and quantum matter

NASA Astrophysics Data System (ADS)

Bohn, John L.; Rey, Ana Maria; Ye, Jun

2017-09-01

Cooling atoms to ultralow temperatures has produced a wealth of opportunities in fundamental physics, precision metrology, and quantum science. The more recent application of sophisticated cooling techniques to molecules, which has been more challenging to implement owing to the complexity of molecular structures, has now opened the door to the longstanding goal of precisely controlling molecular internal and external degrees of freedom and the resulting interaction processes. This line of research can leverage fundamental insights into how molecules interact and evolve to enable the control of reaction chemistry and the design and realization of a range of advanced quantum materials.

From organic chemistry in small bodies of the solar system to low temperature chemistry in the universe. Preface.

PubMed

Levasseur-Regourd, A C; Raulin, F

1995-01-01

A COSPAR two days Symposium has been dedicated to "Prebiotic chemistry in Space" at the COSPAR Plenary Meeting, (Hamburg, Germany, July 1994). This Symposium was jointly organized by Commissions B (Space studies of the Earth-Moon system, planets and small bodies of the solar system) and F (Life sciences as related to space). Its goal was to review, from an interdisciplinary approach, our knowledge on organic and prebiotic chemistry in small bodies of the Solar System, and on low temperature chemistry and exobiology. The Symposium was sponsored by COSPAR and the IAU (session 1), ESA, NASA, and ISSOL (session 2).

The 13th Tihany Symposium on Radiation Chemistry

NASA Astrophysics Data System (ADS)

Wojnárovits, László; Takács, Erzsébet

2016-07-01

The Symposium was held in Balatonalmádi, a beautiful city by the Lake Balaton, Hungary, between August 29 and September 3, 2015. This time - to meet the expectations of many colleagues and friends - a place close to the village Tihany was selected, where the first Tihany Symposium was organized in 1962. The participants beside the excellent lectures could also enjoy the panorama of the Lake from the rooms and from the terrace of Hotel Ramada. The number of participants was close to 170 from about 33 countries. The highest number of participants arrived from Poland (14), followed by France (11), Turkey (9) and China (9). The Symposium had 6-6 colleagues from Brazil, Israel, and Romania. Beside China, Asia was represented by a few scientists from the Republic of Korea, Malaysia, Thailand, Philippines and from Saudi Arabia.

High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad.

PubMed

Neese, Frank

2017-09-04

Quantum chemistry can be used as a powerful link between theory and experiment for studying reactions in all areas of catalysis. The key feature of this approach is the combination of quantum chemistry with a range of high-level spectroscopic methods. This allows for conclusions to be reached that neither theory nor experiment would have been able to obtain in isolation. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

PubMed

Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

2014-03-11

While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

PubMed

Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alán

2018-05-23

Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult , a Hartree-Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock

PubMed Central

2018-01-01

Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult, a Hartree–Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.

Forensic Chemistry--A Symposium Collection.

ERIC Educational Resources Information Center

Journal of Chemical Education, 1985

1985-01-01

Presents a collection of articles to provide chemistry teachers with resource materials to add forensic chemistry units to their chemistry courses. Topics range from development of forensic science laboratory courses and mock-crime scenes to forensic serology and analytical techniques. (JN)

Preface: 5th International Symposium on the Interface between Analytical Chemistry and Microbiology - April 19th to 21st, 2004: Hosted at Pacific Northwest National Laboratory

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

Allmaier, Guenter; Wunschel, David S.; Wahl, Karen L.

2004-04-19

This is an introduction to a special issue of the Journal of microbiological Methods based on a recent meeting held at PNNL: the 5th International Symposium on the Interface between Analytical Chemistry and Microbiology.

Human development VIII: a theory of "deep" quantum chemistry and cell consciousness: quantum chemistry controls genes and biochemistry to give cells and higher organisms consciousness and complex behavior.

PubMed

Ventegodt, Søren; Hermansen, Tyge Dahl; Flensborg-Madsen, Trine; Nielsen, Maj Lyck; Merrick, Joav

2006-11-14

Deep quantum chemistry is a theory of deeply structured quantum fields carrying the biological information of the cell, making it able to remember, intend, represent the inner and outer world for comparison, understand what it "sees", and make choices on its structure, form, behavior and division. We suggest that deep quantum chemistry gives the cell consciousness and all the qualities and abilities related to consciousness. We use geometric symbolism, which is a pre-mathematical and philosophical approach to problems that cannot yet be handled mathematically. Using Occam's razor we have started with the simplest model that works; we presume this to be a many-dimensional, spiral fractal. We suggest that all the electrons of the large biological molecules' orbitals make one huge "cell-orbital", which is structured according to the spiral fractal nature of quantum fields. Consciousness of single cells, multi cellular structures as e.g. organs, multi-cellular organisms and multi-individual colonies (like ants) and human societies can thus be explained by deep quantum chemistry. When biochemical activity is strictly controlled by the quantum-mechanical super-orbital of the cell, this orbital can deliver energetic quanta as biological information, distributed through many fractal levels of the cell to guide form and behavior of an individual single or a multi-cellular organism. The top level of information is the consciousness of the cell or organism, which controls all the biochemical processes. By this speculative work inspired by Penrose and Hameroff we hope to inspire other researchers to formulate more strict and mathematically correct hypothesis on the complex and coherence nature of matter, life and consciousness.

The Physics of Life and Quantum Complex Matter: A Case of Cross-Fertilization

PubMed Central

Poccia, Nicola; Bianconi, Antonio

2011-01-01

Progress in the science of complexity, from the Big Bang to the coming of humankind, from chemistry and biology to geosciences and medicine, and from materials engineering to energy sciences, is leading to a shift of paradigm in the physical sciences. The focus is on the understanding of the non-equilibrium process in fine tuned systems. Quantum complex materials such as high temperature superconductors and living matter are both non-equilibrium and fine tuned systems. These topics have been subbjects of scientific discussion in the Rome Symposium on the “Quantum Physics of Living Matter”. PMID:26791661

Human Development VIII: A Theory of “Deep” Quantum Chemistry and Cell Consciousness: Quantum Chemistry Controls Genes and Biochemistry to Give Cells and Higher Organisms Consciousness and Complex Behavior

PubMed Central

Ventegodt, Søren; Hermansen, Tyge Dahl; Flensborg-Madsen, Trine; Nielsen, Maj Lyck; Merrick, Joav

2006-01-01

Deep quantum chemistry is a theory of deeply structured quantum fields carrying the biological information of the cell, making it able to remember, intend, represent the inner and outer world for comparison, understand what it “sees”, and make choices on its structure, form, behavior and division. We suggest that deep quantum chemistry gives the cell consciousness and all the qualities and abilities related to consciousness. We use geometric symbolism, which is a pre-mathematical and philosophical approach to problems that cannot yet be handled mathematically. Using Occams razor we have started with the simplest model that works; we presume this to be a many-dimensional, spiral fractal. We suggest that all the electrons of the large biological molecules orbitals make one huge “cell-orbital”, which is structured according to the spiral fractal nature of quantum fields. Consciousness of single cells, multi cellular structures as e.g. organs, multi-cellular organisms and multi-individual colonies (like ants) and human societies can thus be explained by deep quantum chemistry. When biochemical activity is strictly controlled by the quantum-mechanical super-orbital of the cell, this orbital can deliver energetic quanta as biological information, distributed through many fractal levels of the cell to guide form and behavior of an individual single or a multi-cellular organism. The top level of information is the consciousness of the cell or organism, which controls all the biochemical processes. By this speculative work inspired by Penrose and Hameroff we hope to inspire other researchers to formulate more strict and mathematically correct hypothesis on the complex and coherence nature of matter, life and consciousness. PMID:17115084

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach.

PubMed

Ramakrishnan, Raghunathan; Dral, Pavlo O; Rupp, Matthias; von Lilienfeld, O Anatole

2015-05-12

Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to computationally inexpensive approximate legacy quantum methods. After training, highly accurate predictions of enthalpies, free energies, entropies, and electron correlation energies are possible, for significantly larger molecular sets than used for training. For thermochemical properties of up to 16k isomers of C7H10O2 we present numerical evidence that chemical accuracy can be reached. We also predict electron correlation energy in post Hartree-Fock methods, at the computational cost of Hartree-Fock, and we establish a qualitative relationship between molecular entropy and electron correlation. The transferability of our approach is demonstrated, using semiempirical quantum chemistry and machine learning models trained on 1 and 10% of 134k organic molecules, to reproduce enthalpies of all remaining molecules at density functional theory level of accuracy.

Serenity: A subsystem quantum chemistry program.

PubMed

Unsleber, Jan P; Dresselhaus, Thomas; Klahr, Kevin; Schnieders, David; Böckers, Michael; Barton, Dennis; Neugebauer, Johannes

2018-05-15

We present the new quantum chemistry program Serenity. It implements a wide variety of functionalities with a focus on subsystem methodology. The modular code structure in combination with publicly available external tools and particular design concepts ensures extensibility and robustness with a focus on the needs of a subsystem program. Several important features of the program are exemplified with sample calculations with subsystem density-functional theory, potential reconstruction techniques, a projection-based embedding approach and combinations thereof with geometry optimization, semi-numerical frequency calculations and linear-response time-dependent density-functional theory. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Grid Scale Energy Storage (Symposium EE8)

DTIC Science & Technology

2016-06-01

27709-2211 Grid-Scale Energy Storage, electrolytes, systems ntegration, Lithium - ion chemistry, Redox flow batteries REPORT DOCUMENTATION PAGE 11... Lithium - Ion Chemistry (4) Redox Flow Batteries Christopher J. Orendorff from Sandia National Laboratories kicked off the symposium on Tuesday...for redox flow batteries . SEI formation is a well-known process in standard lithium - ion battery operation; however, using aqueous electrolytes does

Learning Quantum Chemistry via a Visual-Conceptual Approach: Students' Bidirectional Textual and Visual Understanding

ERIC Educational Resources Information Center

Dangur, Vered; Avargil, Shirly; Peskin, Uri; Dori, Yehudit Judy

2014-01-01

Most undergraduate chemistry courses and a few high school honors courses, which focus on physical chemistry and quantum mechanics, are highly mathematically-oriented. At the Technion, Israel Institute of Technology, we developed a new module for high school students, titled "Chemistry--From 'the Hole' to 'the Whole': From the Nanoscale to…

Chemistry of Atmospheric Aerosols at Pacifichem 2015 Congress

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

Nizkorodov, Sergey

This grant was used to provide participant support for a symposium entitled “Chemistry of Atmospheric Aerosols” at the 2015 International Chemical Congress of Pacific Basin Societies (Pacifichem) that took place in Honolulu, Hawaii, USA, on December 15-20, 2015. The objective was to help attract both distinguished scientists as well as more junior researchers, including graduate students, to this international symposium by reducing the financial barrier for its attendance. It was the second time a symposium devoted to Atmospheric Aerosols was part of the Pacifichem program. This symposium provided a unique opportunity for the scientists from different countries to gather inmore » one place and discuss the cutting edge advances in the cross-disciplinary areas of aerosol research. To achieve the highest possible impact, the PI and the symposium co-organizers actively advertised the symposium by e-mail and by announcements at other conferences. A number of people responded, and the end result was a very busy program with about 100 oral and poster presentation described in the attached PDF file. Presentations by invited speakers occupied approximately 30% of time in each of the sessions. In addition to the invited speakers, each session also had contributed presentations, including those by graduate students and postdoctoral researchers. This symposium gathered established aerosol chemists from a number of countries including United States, Canada, China, Japan, Korea, Australia, Brazil, Hongkong, Switzerland, France, and Germany. There were plenty of time for the attendees to discuss new ideas and potential collaborations both during the oral sessions and at the poster sessions of the symposium. The symposium was very beneficial to graduate student researchers, postdoctoral fellows, and junior researchers whose prior exposure to international aerosol chemistry science had been limited. The symposium provided junior researchers with a much broader perspective of

Advances in the understanding of dairy and cheese flavors: Symposium Introduction

USDA-ARS?s Scientific Manuscript database

A symposium titled “Advances in the Understanding of Dairy and Cheese Flavors” was held in September 2013 at the American Chemical Society’s 246th National Meeting in Indianapolis, IN. The symposium, which was sponsored by the Division of Agricultural and Food Chemistry, was to discuss the state of...

"TAARgeting Addiction"--The Alamo Bears Witness to Another Revolution: An Overview of the Plenary Symposium of the 2015 Behavior, Biology and Chemistry Conference.

PubMed

Grandy, David K; Miller, Gregory M; Li, Jun-Xu

2016-02-01

In keeping with the free-thinking tradition San Antonians are known for, the Scientific Program Committee of the Behavior, Biology and Chemistry: Translational Research in Addiction Conference chose trace amine-associated receptor 1 (TAAR1) as the focus of the plenary symposium for its 7th annual meeting held at the University of Texas Health Science Center at San Antonio on March 14 and 15, 2015. The timing of the meeting's plenary session on TAAR1 coincided with the Ides of March, an apt concurrence given the long association of this date with the overthrow of the status quo. And whether aware of the coincidence or not, those in attendance witnessed the plunging of the metaphorical dagger into the heart of the dopamine (DA) transporter (DAT)-centric view of psychostimulant action. The symposium's four plenary presentations focused on the molecular and cellular biology, genetics, medicinal chemistry and behavioral pharmacology of the TAAR1 system and the experimental use of newly developed selective TAAR1 ligands. The consensus was that TAAR1 is a DA and methamphetamine receptor, interacts with DAT and DA D2 receptors, and is essential in modulating addiction-related effects of psychostimulants. Collectively the findings presented during the symposium constitute a significant challenge to the current view that psychostimulants such as methamphetamine and amphetamine solely target DAT to interfere with normal DA signaling and provide a novel conceptual framework from which a more complete understanding of the molecular mechanisms underlying the actions of DA and METH is likely to emerge. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Spiers Memorial Lecture. Quantum chemistry: the first seventy years.

PubMed

McWeeny, Roy

2007-01-01

Present-day theoretical chemistry is rooted in Quantum Mechanics. The aim of the opening lecture is to trace the evolution of Quantum Chemistry from the Heitler-London paper of 1927 up to the end of the last century, emphasizing concepts rather than calculations. The importance of symmetry concepts became evident in the early years: one thinks of the necessary anti-symmetry of the wave function under electron permutations, the Pauli principle, the aufbau scheme, and the classification of spectroscopic states. But for chemists perhaps the key concept is embodied in the Hellmann-Feynman theorem, which provides a pictorial interpretation of chemical bonding in terms of classical electrostatic forces exerted on the nuclei by the electron distribution. Much of the lecture is concerned with various electron distribution functions--the electron density, the current density, the spin density, and other 'property densities'--and with their use in interpreting both molecular structure and molecular properties. Other topics touched upon include Response theory and propagators; Chemical groups in molecules and the group function approach; Atoms in molecules and Bader's theory; Electron correlation and the 'pair function'. Finally, some long-standing controversies, in particular the EPR paradox, are re-examined in the context of molecular dissociation. By admitting the concept of symmetry breaking, along with the use of the von Neumann-Dirac statistical ensemble, orthodox quantum mechanics can lead to a convincing picture of the dissociation mechanism.

Quantum Optical Implementations of Quantum Computing and Quantum Informatics Protocols

DTIC Science & Technology

2007-11-20

4, 2005. ) 14. M. 0. Scully, "The EPR Paradox Revisted", AMO Physics Seminar, TAMU Jan. 18, 2005. 15. M. S. Zubairy, "Quantum computing: Cavity QED...the EPR dispersion relation and the average photon number. We have shown that atomic coherence is the key to the development of such a laser. In...PRISM-TAMU Symposium on Quantum Material Science, Princeton University, February 21-22, 2005. ) 21. M. 0. Scully, "From EPR to quantum eraser: The Role

Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry

PubMed Central

Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko

2017-01-01

In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter–photon problems. We analyze model systems in optical cavities, where the matter–photon interaction is considered from the weak- to the strong-coupling limit and for individual photon modes as well as for the multimode case. We identify fundamental changes in Born–Oppenheimer surfaces, spectroscopic quantities, conical intersections, and efficiency for quantum control. We conclude by applying our recently developed quantum-electrodynamical density-functional theory to spontaneous emission and show how a straightforward approximation accurately describes the correlated electron–photon dynamics. This work paves the way to describe matter–photon interactions from first principles and addresses the emergence of new states of matter in chemistry and material science. PMID:28275094

Inverse problems in quantum chemistry

NASA Astrophysics Data System (ADS)

Karwowski, Jacek

Inverse problems constitute a branch of applied mathematics with well-developed methodology and formalism. A broad family of tasks met in theoretical physics, in civil and mechanical engineering, as well as in various branches of medical and biological sciences has been formulated as specific implementations of the general theory of inverse problems. In this article, it is pointed out that a number of approaches met in quantum chemistry can (and should) be classified as inverse problems. Consequently, the methodology used in these approaches may be enriched by applying ideas and theorems developed within the general field of inverse problems. Several examples, including the RKR method for the construction of potential energy curves, determining parameter values in semiempirical methods, and finding external potentials for which the pertinent Schrödinger equation is exactly solvable, are discussed in detail.

Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

NASA Technical Reports Server (NTRS)

Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing

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

Bertoni, Colleen

Computational chemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantum chemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactionsmore » methods, analytic gradients, and taking advantage of new hardware.« less

Proceedings of the first international symposium on acid precipitation and the forest ecosystem

Treesearch

L.S. Dochinger; T.A. Seliga

1976-01-01

These Proceedings report on the results of The First International Symposium on Acid Precipitation and the Forest Ecosystem which was held at The Ohio State University, Columbus, Ohio, U.S.A., on May 12-15, 1975. The Symposium focused on four related topics: (1) atmospheric chemistry, transport and precipitation; and effects of acidic precipitation on (2) aquatic...

Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry.

PubMed

Arshad, Junaid; Hoffmann, Alexander; Gesing, Sandra; Grunzke, Richard; Krüger, Jens; Kiss, Tamas; Herres-Pawlis, Sonja; Terstyanszky, Gabor

2016-01-01

In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc. Here, workflows can help to reduce the time of manual job definition and output extraction. These workflows are executed on computing infrastructures and may require large computing and data resources. Scientific workflows hide these infrastructures and the resources needed to run them. It requires significant efforts and specific expertise to design, implement and test these workflows. Many of these workflows are complex and monolithic entities that can be used for particular scientific experiments. Hence, their modification is not straightforward and it makes almost impossible to share them. To address these issues we propose developing atomic workflows and embedding them in meta-workflows. Atomic workflows deliver a well-defined research domain specific function. Publishing workflows in repositories enables workflow sharing inside and/or among scientific communities. We formally specify atomic and meta-workflows in order to define data structures to be used in repositories for uploading and sharing them. Additionally, we present a formal description focused at orchestration of atomic workflows into meta-workflows. We investigated the operations that represent basic functionalities in Quantum Chemistry, developed the relevant atomic workflows and combined them into meta-workflows. Having these workflows we defined the structure of the Quantum Chemistry workflow library and uploaded these workflows in the SHIWA Workflow Repository.Graphical AbstractMeta-workflows and embedded workflows in the template representation.

Analytical Applications of NMR: Summer Symposium on Analytical Chemistry.

ERIC Educational Resources Information Center

Borman, Stuart A.

1982-01-01

Highlights a symposium on analytical applications of nuclear magnetic resonance spectroscopy (NMR), discussing pulse Fourier transformation technique, two-dimensional NMR, solid state NMR, and multinuclear NMR. Includes description of ORACLE, an NMR data processing system at Syracuse University using real-time color graphics, and algorithms for…

Green Goggles: Designing and Teaching a General Chemistry Course to Nonmajors Using a Green Chemistry Approach

ERIC Educational Resources Information Center

Prescott, Sarah

2013-01-01

A novel course using green chemistry as the context to teach general chemistry fundamentals was designed, implemented and is described here. The course design included an active learning approach, with major course graded components including a weekly blog entry, exams, and a semester project that was disseminated by wiki and a public symposium.…

26th National Medicinal Chemistry Symposium--Developments in chemokines, carbohydrates, p53 and drug metabolism. 14-18 June 1998, Richmond, Virginia, USA.

PubMed

Swords, B

1998-08-01

This symposium, organized by the American Chemical Society, is held every two years. This year's meeting, sponsored by the ACS and The Virginia Commonwealth University, was attended by approximately 300 delegates and covered developments in chemokines, carbohydrates, p53, drug metabolism, prodrugs, structure-based design and molecular modeling. At the opening ceremony, John Topliss began by paying tribute to the distinguished medicinal chemistry career of Alfred Burger (University of Virginia, USA). He then reviewed the application of physicochemical principles to drug design, including the development and application of quantitative structure-activity relationship methodology.

Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

NASA Astrophysics Data System (ADS)

Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

2017-10-01

Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

The missing history of Bohm's hidden variables theory: The Ninth Symposium of the Colston Research Society, Bristol, 1957

NASA Astrophysics Data System (ADS)

Kožnjak, Boris

2018-05-01

In this paper, I analyze the historical context, scientific and philosophical content, and the implications of the thus far historically largely neglected Ninth Symposium of the Colston Research Society held in Bristol at the beginning of April 1957, the first major international event after World War II gathering eminent physicists and philosophers to discuss the foundational questions of quantum mechanics, in respect to the early reception of the causal quantum theory program mapped and defended by David Bohm during the five years preceding the Symposium. As will be demonstrated, contrary to the almost unanimously negative and even hostile reception of Bohm's ideas on hidden variables in the early 1950s, in the close aftermath of the 1957 Colston Research Symposium Bohm's ideas received a more open-minded and ideologically relaxed critical rehabilitation, in which the Symposium itself played a vital and essential part.

Introduction: A Symposium in Honor of Professor Sir John Meurig Thomas

NASA Astrophysics Data System (ADS)

Gai, P. L.; Saka, H.; Tomokiyo, Y.; Boyes, E. D.

2002-02-01

This issue is dedicated to Professor Sir John Meurig Thomas for his renowned contributions to electron microscopy in the chemical sciences. It is a collection of peer-reviewed leading articles in electron microscopy, based on the presentations at the Microscopy and Microanalysis (M&M) 2000 symposium, which was held to honor Professor Thomas's exceptional scientific leadership and wide-ranging fundamental contributions in the chemical applications of electron microscopy.The issue contains key papers by leading international researchers on the recent developments and applications of electron microscopy in the solid state and liquid state sciences. They include synthesis and characterization of silicon nitride nanorods, nanostructures of amorphous silica, electron microscopy studies of nanoscale structure and chemistry of Pt-Ru electrocatalysts of interest in direct methanol fuel cells, development of in situ wet-environmental transmission electron microscopy for the first nanoscale studies of dynamic liquid-catalyst reactions, strain analysis of silicon by finite element method and energy filtering convergent beam electron diffraction, applications of chemistry with electron microscopy, bismuth nanowires for applications in nanoelectronics technology, synthesis and characterization of quantum dots for superlattices and in situ electron microscopy at very high temperatures to study the motion of W5Si3 on [alpha][beta]-SiN3 substrates.We thank all the participants, including the invited speakers, contributors, and session chairs, who made the symposium successful. We also thank the authors and reviewers of the papers who worked assiduously towards the publication of this issue.We are very grateful to the Microscopy Society of America (MSA) for providing the opportunity to honor Professor Sir John Meurig Thomas. Organizational support from the MSA is also gratefully acknowledged.We thank Charles E. Lyman, editor in chief of Microscopy and Microanalysis for coordinating

Quantum chemistry study of dielectric materials deposition

NASA Astrophysics Data System (ADS)

Widjaja, Yuniarto

The drive to continually decrease the device dimensions of integrated circuits in the microelectronics industry requires that deposited films approach subnanometer thicknesses. Hence, a fundamental understanding of the physics and chemistry of film deposition is important to obtain better control of the properties of the deposited film. We use ab initio quantum chemistry calculations to explore chemical reactions at the atomic level. Important thermodynamic and kinetic parameters are then obtained, which can then be used as inputs in constructing first-principles based reactor models. Studies of new systems for which data are not available can be conducted as well. In this dissertation, we use quantum chemistry simulations to study the deposition of gate dielectrics for metal-oxide-semiconductor (MOS) devices. The focus of this study is on heterogeneous reactions between gaseous precursors and solid surfaces. Adsorbate-surface interactions introduce additional degrees of complexity compared to the corresponding gas-phase or solid-state reactions. The applicability and accuracy of cluster approximations to represent solid surfaces are first investigated. The majority of our results are obtained using B3LYP density functional theory (DFT). The structures of reactants, products, and transition states are obtained, followed by calculations of thermochemical and kinetic properties. Whenever experimental data are available, qualitative and/or quantitative comparisons are drawn. Atomistic mechanisms and the energetics of several reactions leading to the deposition of SiO2, Si3N4, and potential new high-kappa materials such as ZrO2, HfO2, and Al 2O3 have been explored in this dissertation. Competing reaction pathways are explored for each of the deposition reactions studied. For example, the potential energy surface (PES) for ZrO2 ALD shows that the reactions proceed through a trapping-mediated mechanism, which results in a competition between desorption and decomposition

Photodissociation of quantum state-selected diatomic molecules yields new insight into ultracold chemistry

NASA Astrophysics Data System (ADS)

McDonald, Mickey; McGuyer, Bart H.; Lee, Chih-Hsi; Apfelbeck, Florian; Zelevinsky, Tanya

2016-05-01

When a molecule is subjected to a sufficiently energetic photon it can break apart into fragments through a process called ``photodissociation''. For over 70 years this simple chemical reaction has served as a vital experimental tool for acquiring information about molecular structure, since the character of the photodissociative transition can be inferred by measuring the 3D photofragment angular distribution (PAD). While theoretical understanding of this process has gradually evolved from classical considerations to a fully quantum approach, experiments to date have not yet revealed the full quantum nature of this process. In my talk I will describe recent experiments involving the photodissociation of ultracold, optical lattice-trapped, and fully quantum state-resolved 88Sr2 molecules. Optical absorption images of the PADs produced in these experiments reveal features which are inherently quantum mechanical in nature, such as matter-wave interference between output channels, and are sensitive to the quantum statistics of the molecular wavefunctions. The results of these experiments cannot be predicted using quasiclassical methods. Instead, we describe our results with a fully quantum mechanical model yielding new intuition about ultracold chemistry.

Quantum chemistry-assisted synthesis route development

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

Hori, Kenji; Sumimoto, Michinori; Murafuji, Toshihiro

2015-12-31

We have been investigating “quantum chemistry-assisted synthesis route development” using in silico screenings and applied the method to several targets. Another example was conducted to develop synthesis routes for a urea derivative, namely 1-(4-(trifluoromethyl)-2-oxo-2H-chromen-7-yl)urea. While five synthesis routes were examined, only three routes passed the second in silico screening. Among them, the reaction of 7-amino-4-(trifluoromethyl)-2H-chromen-2-one and O-methyl carbamate with BF{sub 3} as an additive was ranked as the first choice for synthetic work. We were able to experimentally obtain the target compound even though its yield was as low as 21 %. The theoretical result was thus consistent with thatmore » observed. The summary of transition state data base (TSDB) is also provided. TSDB is the key to reducing time of in silico screenings.« less

Applications of Quantum Chemistry to the Study of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Jaffe, Richard L.

2005-01-01

For several years, scientists at NASA Ames have been studying the properties of carbon nanotubes using various experimental and computational methods. In this talk, I will compare different strategies for using quantum chemistry calculations to describe the electronic structure, deformation and chemical functionalization of single wall carbon nanotubes (SWNT) and the physisorption of small molecules on nanotube surfaces. The SWNT can be treated as an infinite (periodic) or finite length carbon cylinder or as a polycyclic aromatic hydrocarbon (PAH) molecule with an imposed curvature maintained by external constraints (as if it were cut out of the SWNT surface). Calculations are carried out using DFT and MP2 methods and a variety of atomic orbital basis sets from minimal (STO-3G) to valence triple zeta. The optimal approach is based on the particular SWNT property of interest. Examples to be discussed include: nanotube fluorination and other functionalization reactions; coating of nanotubes by water vapor and low-molecular weight organic molecules; and the nature of the interface between SWNT and liquids such as water and amines. In many cases, the quantum chemistry calculations are used to parameterize or validate force fields for molecular dynamics simulations. The results of these calculations have helped explain experimental data and contributed to the design of novel materials and sensors based on carbon nanotubes. Some of this research is described in the following papers:

Students' Levels of Explanations, Models, and Misconceptions in Basic Quantum Chemistry: A Phenomenographic Study

ERIC Educational Resources Information Center

Stefani, Christina; Tsaparlis, Georgios

2009-01-01

We investigated students' knowledge constructions of basic quantum chemistry concepts, namely atomic orbitals, the Schrodinger equation, molecular orbitals, hybridization, and chemical bonding. Ausubel's theory of meaningful learning provided the theoretical framework and phenomenography the method of analysis. The semi-structured interview with…

The fourth age of quantum chemistry: molecules in motion.

PubMed

Császár, Attila G; Fábri, Csaba; Szidarovszky, Tamás; Mátyus, Edit; Furtenbacher, Tibor; Czakó, Gábor

2012-01-21

Developments during the last two decades in nuclear motion theory made it possible to obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of polyatomic systems as "exact" as the potential energy surface (PES) is. Nuclear motion theory thus reached a level whereby this branch of quantum chemistry started to catch up with the well developed and widely applied other branch, electronic structure theory. It seems to be fair to declare that we are now in the fourth age of quantum chemistry, where the first three ages are principally defined by developments in electronic structure techniques (G. Richards, Nature, 1979, 278, 507). In the fourth age we are able to incorporate into our quantum chemical treatment the motion of nuclei in an exact fashion and, for example, go beyond equilibrium molecular properties and compute accurate, temperature-dependent, effective properties, thus closing the gap between measurements and electronic structure computations. In this Perspective three fundamental algorithms for the variational solution of the time-independent nuclear-motion Schrödinger equation employing exact kinetic energy operators are presented: one based on tailor-made Hamiltonians, one on the Eckart-Watson Hamiltonian, and one on a general internal-coordinate Hamiltonian. It is argued that the most useful and most widely applicable procedure is the third one, based on a Hamiltonian containing a kinetic energy operator written in terms of internal coordinates and an arbitrary embedding of the body-fixed frame of the molecule. This Hamiltonian makes it feasible to treat the nuclear motions of arbitrary quantum systems, irrespective of whether they exhibit a single well-defined minimum or not, and of arbitrary reduced-dimensional models. As a result, molecular spectroscopy, an important field for the application of nuclear motion theory, has almost black-box-type tools at its disposal. Variational nuclear motion computations, based on

Molecular Orbitals of NO, NO[superscript+], and NO[superscript-]: A Computational Quantum Chemistry Experiment

ERIC Educational Resources Information Center

Orenha, Renato P.; Galembeck, Sérgio E.

2014-01-01

This computational experiment presents qualitative molecular orbital (QMO) and computational quantum chemistry exercises of NO, NO[superscript+], and NO[superscript-]. Initially students explore several properties of the target molecules by Lewis diagrams and the QMO theory. Then, they compare qualitative conclusions with EHT and DFT calculations…

PREFACE: EmQM13: Emergent Quantum Mechanics 2013

NASA Astrophysics Data System (ADS)

2014-04-01

These proceedings comprise the invited lectures of the second international symposium on Emergent Quantum Mechanics (EmQM13), which was held at the premises of the Austrian Academy of Sciences in Vienna, Austria, 3-6 October 2013. The symposium was held at the ''Theatersaal'' of the Academy of Sciences, and was devoted to the open exploration of emergent quantum mechanics, a possible ''deeper level theory'' that interconnects three fields of knowledge: emergence, the quantum, and information. Could there appear a revised image of physical reality from recognizing new links between emergence, the quantum, and information? Could a novel synthesis pave the way towards a 21st century, ''superclassical'' physics? The symposium provided a forum for discussing (i) important obstacles which need to be overcome as well as (ii) promising developments and research opportunities on the way towards emergent quantum mechanics. Contributions were invited that presented current advances in both standard as well as unconventional approaches to quantum mechanics. The EmQM13 symposium was co-organized by Gerhard Grössing (Austrian Institute for Nonlinear Studies (AINS), Vienna), and by Jan Walleczek (Fetzer Franklin Fund, USA, and Phenoscience Laboratories, Berlin). After a very successful first conference on the same topic in 2011, the new partnership between AINS and the Fetzer Franklin Fund in producing the EmQM13 symposium was able to further expand interest in the promise of emergent quantum mechanics. The symposium consisted of two parts, an opening evening addressing the general public, and the scientific program of the conference proper. The opening evening took place at the Great Ceremonial Hall (Grosser Festsaal) of the Austrian Academy of Sciences, and it presented talks and a panel discussion on ''The Future of Quantum Mechanics'' with three distinguished speakers: Stephen Adler (Princeton), Gerard 't Hooft (Utrecht) and Masanao Ozawa (Nagoya). The articles contained in

Comparison of Oxygen Gauche Effects in Poly(Oxyethylene) and Poly(ethylene terephtylene) Based on Quantum Chemistry Calculations

NASA Technical Reports Server (NTRS)

Jaffe, Richard; Han, Jie; Yoon, Do; Langhoff, Stephen R. (Technical Monitor)

1997-01-01

The so-called oxygen gauche effect in poly(oxyethylene) (POE) and its model molecules such as 1,2-dimethoxyethane (DME) and diglyme (CH3OC2H4OC2H4OCH3) is manifested in the preference for gauche C-C bond conformations over trans. This has also been observed for poly(ethylene terephthalate) (PET). Our previous quantum chemistry calculations demonstrated that the large C-C gauche population in DME is due, in part, to a low-lying tg +/- g+ conformer that exhibits a substantial 1,5 CH ... O attraction. New calculations will be described that demonstrate the accuracy of the original quantum chemistry calculations. In addition, an extension of this work to model molecules for PET will be presented. It is seen that the C-C gauche preference is much stronger in 1,2 diacetoxyethane than in DME. In addition, there exist low-lying tg +/- g+/- and g+/-g+/-g+/- conformers that exhibit 1,5 CH ... O attractions involving the carbonyl oxygens. It is expected that the -O-C-C-O- torsional properties will be quite different in these two polymers. The quantum chemistry results are used to parameterize rotational isomeric states models (RIS) and force fields for molecular dynamics simulations of these polymers.

On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

NASA Astrophysics Data System (ADS)

Turi, László

2016-04-01

We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

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

Turi, László, E-mail: turi@chem.elte.hu

2016-04-21

We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions withmore » n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.« less

Simulating chemistry using quantum computers.

PubMed

Kassal, Ivan; Whitfield, James D; Perdomo-Ortiz, Alejandro; Yung, Man-Hong; Aspuru-Guzik, Alán

2011-01-01

The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

Towards quantum chemistry on a quantum computer.

PubMed

Lanyon, B P; Whitfield, J D; Gillett, G G; Goggin, M E; Almeida, M P; Kassal, I; Biamonte, J D; Mohseni, M; Powell, B J; Barbieri, M; Aspuru-Guzik, A; White, A G

2010-02-01

Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.

Adiabatic Quantum Simulation of Quantum Chemistry

PubMed Central

Babbush, Ryan; Love, Peter J.; Aspuru-Guzik, Alán

2014-01-01

We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions. PMID:25308187

Adiabatic quantum simulation of quantum chemistry.

PubMed

Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

2014-10-13

We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions.

Chemistry is a Key Science for the Future of India and the World.

PubMed

Lindhorst, Thisbe K

2016-06-27

The next Angewandte Symposium, which is dedicated to chemical biology and bioorganic chemistry, will take place on July 13, 2016 during the CRSI National Symposium in Chemistry. This is an occasion to reflect on the international nature and societal responsibility of science, and to place the focus on chemical research in India. The number of Communications from India submitted to Angewandte Chemie has increased by 140 % from 2010 to 2015, and the number published by as much as 325 % … Read more in the Editorial by Thisbe Lindhorst. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Elementary and brief introduction of hadronic chemistry

NASA Astrophysics Data System (ADS)

Tangde, Vijay M.

2013-10-01

The discipline, today known as Quantum Chemistry for atomic and subatomic level interactions has no doubt made a significant historical contributions to the society. Despite of its significant achievements, quantum chemistry is also known for its widespread denial of insufficiencies it inherits. An Italian-American Scientist Professor Ruggero Maria Santilli during his more than five decades of dedicated and sustained research has denounced the fact that quantum chemistry is mostly based on mere nomenclatures without any quantitative scientific contents. Professor R M Santilli first formulated the iso-, geno- and hyper-mathematics [1-4] that helped in understanding numerous diversified problems and removing inadequacies in most of the established and celebrated theories of 20th century physics and chemistry. This involves the isotopic, genotopic, etc. lifting of Lie algebra that generated Lie admissible mathematics to properly describe irreversible processes. The studies on Hadronic Mechanics in general and chemistry in particular based on Santilli's mathematics[3-5] for the first time has removed the very fundamental limitations of quantum chemistry [2, 6-8]. In the present discussion, we have briefly reviewed the conceptual foundations of Hadronic Chemistry that imparts the completeness to the Quantum Chemistry via an addition of effects at distances of the order of 1 fm (only) which are assumed to be Non-linear, Non-local, Non-potential, Non-hamiltonian and thus Non-unitary and its application in development of a new chemical species called Magnecules.

Parallel algorithms for quantum chemistry. I. Integral transformations on a hypercube multiprocessor

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

Whiteside, R.A.; Binkley, J.S.; Colvin, M.E.

1987-02-15

For many years it has been recognized that fundamental physical constraints such as the speed of light will limit the ultimate speed of single processor computers to less than about three billion floating point operations per second (3 GFLOPS). This limitation is becoming increasingly restrictive as commercially available machines are now within an order of magnitude of this asymptotic limit. A natural way to avoid this limit is to harness together many processors to work on a single computational problem. In principle, these parallel processing computers have speeds limited only by the number of processors one chooses to acquire. Themore » usefulness of potentially unlimited processing speed to a computationally intensive field such as quantum chemistry is obvious. If these methods are to be applied to significantly larger chemical systems, parallel schemes will have to be employed. For this reason we have developed distributed-memory algorithms for a number of standard quantum chemical methods. We are currently implementing these on a 32 processor Intel hypercube. In this paper we present our algorithm and benchmark results for one of the bottleneck steps in quantum chemical calculations: the four index integral transformation.« less

The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry.

PubMed

Ramabhadran, Raghunath O; Raghavachari, Krishnan

2014-12-16

CONSPECTUS: Quantum chemistry and electronic structure theory have proven to be essential tools to the experimental chemist, in terms of both a priori predictions that pave the way for designing new experiments and rationalizing experimental observations a posteriori. Translating the well-established success of electronic structure theory in obtaining the structures and energies of small chemical systems to increasingly larger molecules is an exciting and ongoing central theme of research in quantum chemistry. However, the prohibitive computational scaling of highly accurate ab initio electronic structure methods poses a fundamental challenge to this research endeavor. This scenario necessitates an indirect fragment-based approach wherein a large molecule is divided into small fragments and is subsequently reassembled to compute its energy accurately. In our quest to further reduce the computational expense associated with the fragment-based methods and overall enhance the applicability of electronic structure methods to large molecules, we realized that the broad ideas involved in a different area, theoretical thermochemistry, are transferable to the area of fragment-based methods. This Account focuses on the effective merger of these two disparate frontiers in quantum chemistry and how new concepts inspired by theoretical thermochemistry significantly reduce the total number of electronic structure calculations needed to be performed as part of a fragment-based method without any appreciable loss of accuracy. Throughout, the generalized connectivity based hierarchy (CBH), which we developed to solve a long-standing problem in theoretical thermochemistry, serves as the linchpin in this merger. The accuracy of our method is based on two strong foundations: (a) the apt utilization of systematic and sophisticated error-canceling schemes via CBH that result in an optimal cutting scheme at any given level of fragmentation and (b) the use of a less expensive second

Hybrid Grid and Basis Set Approach to Quantum Chemistry DMRG

NASA Astrophysics Data System (ADS)

Stoudenmire, Edwin Miles; White, Steven

We present a new approach for using DMRG for quantum chemistry that combines the advantages of a basis set with that of a grid approximation. Because DMRG scales linearly for quasi-one-dimensional systems, it is feasible to approximate the continuum with a fine grid in one direction while using a standard basis set approach for the transverse directions. Compared to standard basis set methods, we reach larger systems and achieve better scaling when approaching the basis set limit. The flexibility and reduced costs of our approach even make it feasible to incoporate advanced DMRG techniques such as simulating real-time dynamics. Supported by the Simons Collaboration on the Many-Electron Problem.

PREFACE: DISCRETE '08: Symposium on Prospects in the Physics of Discrete Symmetries

NASA Astrophysics Data System (ADS)

Bernabéu, José; Botella, Francisco J.; Mavromatos, Nick E.; Mitsou, Vasiliki A.

2009-07-01

The Symposium DISCRETE'08 on Prospects in the Physics of Discrete Symmetries was held at the Instituto de Física Corpuscular (IFIC) in Valencia, Spain from 11 to 16 December 2008. IFIC is a joint centre of the Consejo Superior de Investigaciones Científicas (CSIC) and the Universitat de València (UVEG). The aim of the Symposium was to bring together experts on the field of Discrete Symmetries in order to discuss its prospects on the eve of the LHC era. The general state of the art for CP, T and CPT symmetries was reviewed and their interplay with Baryogenesis, Early Cosmology, Quantum Gravity, String Theory and the Dark Sector of the Universe was emphasised. Connections with physics beyond the Standard Model, in particular Supersymmetry, were investigated. Experimental implications in current and proposed facilities received particular attention. The scientific programme consisted of 24 invited Plenary Talks and 93 contributions selected among the submitted papers. Young researchers, in particular, were encouraged to submit an abstract. The Special Lecture on ''CERN and the Future of Particle Physics'', given by the CERN Director General Rolf-Dieter Heuer to close the Symposium, was of particular relevance. On the last day of the Symposium, an open meeting took place between Professor Heuer and the Spanish community of particle physics. The Symposium covered recent developments on the subject of Discrete Symmetries in the following topics: Quantum Vacuum Entanglement, Symmetrisation Principle CPT in Quantum Gravity and String Theory, Decoherence, Lorentz Violation Ultra-high-energy Messengers Time Reversal CP violation in the SM and beyond Neutrino Mass, Mixing and CP Baryogenesis, Leptogenesis Family Symmetries Supersymmetry and other searches Experimental Prospects: LHC, Super-B Factories, DAΦNE-2, Neutrino Beams The excellence of most of the presentations during the Symposium was pointed out by many participants. The broad spectrum of topics under the

Analysis of temporal evolution of quantum dot surface chemistry by surface-enhanced Raman scattering.

PubMed

Doğan, İlker; Gresback, Ryan; Nozaki, Tomohiro; van de Sanden, Mauritius C M

2016-07-08

Temporal evolution of surface chemistry during oxidation of silicon quantum dot (Si-QD) surfaces were probed using surface-enhanced Raman scattering (SERS). A monolayer of hydrogen and chlorine terminated plasma-synthesized Si-QDs were spin-coated on silver oxide thin films. A clearly enhanced signal of surface modes, including Si-Clx and Si-Hx modes were observed from as-synthesized Si-QDs as a result of the plasmonic enhancement of the Raman signal at Si-QD/silver oxide interface. Upon oxidation, a gradual decrease of Si-Clx and Si-Hx modes, and an emergence of Si-Ox and Si-O-Hx modes have been observed. In addition, first, second and third transverse optical modes of Si-QDs were also observed in the SERS spectra, revealing information on the crystalline morphology of Si-QDs. An absence of any of the abovementioned spectral features, but only the first transverse optical mode of Si-QDs from thick Si-QD films validated that the spectral features observed from Si-QDs on silver oxide thin films are originated from the SERS effect. These results indicate that real-time SERS is a powerful diagnostic tool and a novel approach to probe the dynamic surface/interface chemistry of quantum dots, especially when they involve in oxidative, catalytic, and electrochemical surface/interface reactions.

CHAIRMAN'S FOREWORD: First International Symposium on Advanced Nanodevices and Nanotechnology

NASA Astrophysics Data System (ADS)

Aoyagi, Yoshinobu; Goodnick, Stephen M.

2008-03-01

This volume of Journal of Physics: Conference Series contains selected papers from the First International Symposium on Advanced Nanodevices and Nanotechnology. This conference is a merging of the two previous series New Phenomena in Mesoscopic Structures and the Surfaces and Interfaces of Mesoscopic Devices. This year's conference was held 2-7 December 2007 at the Waikoloa Beach Marriott on the Kohala coast of the big island of Hawaii. The scope of ISANN spans nano-fabrication through complex phase coherent mesoscopic systems including nano-transistors and nano-scale characterization. Topics of interest included: Nano-scale fabrication (high-resolution electron lithography, FIB nano-patterning SFM lithography, SFM stimulated growth, novel patterning, nano-imprint lithography, special etching, and SAMs) Nano-characterization (SFM characterization, BEEM, optical studies of nanostructures, tunneling, properties of discrete impurities, phase coherence, noise, THz studies, electro-luminescence in small structures) Nano-devices (ultra-scaled FETs, quantum SETs, RTDs, ferromagnetic, and spin devices, superlattice arrays, IR detectors with quantum dots and wires, quantum point contacts, non-equilibrium transport, simulation, ballistic transport, molecular electronic devices, carbon nanotubes, spin selection devices, spin-coupled quantum dots, nano-magnetics) Quantum coherent transport (quantum Hall effect, ballistic quantum systems, quantum computing implementations and theory, magnetic spin systems, quantum NEMs) Mesoscopic structures (quantum wires and dots, chaos, non-equilibrium transport, instabilities, nano-electro-mechanical systems, mesoscopic Josephson effects, phase coherence and breaking, Kondo effect) Systems of nano-devices (QCAs, systolic SET processors, quantum neural nets, adaptive effects in circuits, molecular circuits, NEMs) Nanomaterials (nanotubes, nanowires, organic and molecular materials, self-assembled nanowires, organic devices) Nano

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age.

PubMed

Adams, Sam; de Castro, Pablo; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Sherwood, Paul; Thomas, Jens; Townsend, Joe

2011-10-14

Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed every day, some offering results which approach experimental accuracy. However, in contrast to other disciplines, such as crystallography, or bioinformatics, where standard formats and well-known, unified databases exist, this QC data is generally destined to remain locally held in files which are not designed to be machine-readable. Only a very small subset of these results will become accessible to the wider community through publication.In this paper we describe how the Quixote Project is developing the infrastructure required to convert output from a number of different molecular quantum chemistry packages to a common semantically rich, machine-readable format and to build respositories of QC results. Such an infrastructure offers benefits at many levels. The standardised representation of the results will facilitate software interoperability, for example making it easier for analysis tools to take data from different QC packages, and will also help with archival and deposition of results. The repository infrastructure, which is lightweight and built using Open software components, can be implemented at individual researcher, project, organisation or community level, offering the exciting possibility that in future many of these QC results can be made publically available, to be searched and interpreted just as crystallography and bioinformatics results are today.Although we believe that quantum chemists will appreciate the contribution the Quixote infrastructure can make to the organisation and and exchange of their results, we anticipate that greater rewards will come from enabling their results to be consumed by a wider community. As the respositories grow they will become a valuable source of chemical data for use by other

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

PubMed Central

2011-01-01

Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed every day, some offering results which approach experimental accuracy. However, in contrast to other disciplines, such as crystallography, or bioinformatics, where standard formats and well-known, unified databases exist, this QC data is generally destined to remain locally held in files which are not designed to be machine-readable. Only a very small subset of these results will become accessible to the wider community through publication. In this paper we describe how the Quixote Project is developing the infrastructure required to convert output from a number of different molecular quantum chemistry packages to a common semantically rich, machine-readable format and to build respositories of QC results. Such an infrastructure offers benefits at many levels. The standardised representation of the results will facilitate software interoperability, for example making it easier for analysis tools to take data from different QC packages, and will also help with archival and deposition of results. The repository infrastructure, which is lightweight and built using Open software components, can be implemented at individual researcher, project, organisation or community level, offering the exciting possibility that in future many of these QC results can be made publically available, to be searched and interpreted just as crystallography and bioinformatics results are today. Although we believe that quantum chemists will appreciate the contribution the Quixote infrastructure can make to the organisation and and exchange of their results, we anticipate that greater rewards will come from enabling their results to be consumed by a wider community. As the respositories grow they will become a valuable source of chemical data for use by other

Integrating Computational Chemistry into a Course in Classical Thermodynamics

ERIC Educational Resources Information Center

Martini, Sheridan R.; Hartzell, Cynthia J.

2015-01-01

Computational chemistry is commonly addressed in the quantum mechanics course of undergraduate physical chemistry curricula. Since quantum mechanics traditionally follows the thermodynamics course, there is a lack of curricula relating computational chemistry to thermodynamics. A method integrating molecular modeling software into a semester long…

INTRODUCTION: Physics of Low-dimensional Systems: Nobel Symposium 73

NASA Astrophysics Data System (ADS)

Lundqvist, Stig

1989-01-01

The physics of low-dimensional systems has developed in a remarkable way over the last decade and has accelerated over the last few years, in particular because of the discovery of the new high temperature superconductors. The new developments started more than fifteen years ago with the discovery of the unexpected quasi-one-dimensional character of the TTF-TCNQ. Since then the field of conducting quasi-one-dimensional organic systems have been rapidly growing. Parallel to the experimental work there has been an important theoretical development of great conceptual importance, such as charge density waves, soliton-like excitations, fractional charges, new symmetry properties etc. A new field of fundamental importance was the discovery of the Quantum Hall Effect in 1980. This field is still expanding with new experimental and theoretical discoveries. In 1986, then, came the totally unexpected discovery of high temperature superconductivity which started an explosive development. The three areas just mentioned formed the main themes of the Symposium. They do not in any way exhaust the progress in low-dimensional physics. We should mention the recent important development with both two-dimensional and one-dimensional and even zero-dimensional structures (quantum dots). The physics of mesoscopic systems is another important area where the low dimensionality is a key feature. Because of the small format of this Symposium we could unfortunately not cover these areas. A Nobel Symposium provides an excellent opportunity to bring together a group of prominent scientists for a stimulating exchange of new ideas and results. The Nobel Symposia are very small meetings by invitation only and the number of key international participants is typically in the range 25-40. These Symposia are arranged through a special Nobel Symposium Committee after proposal from individuals. This Symposium was sponsored by the Nobel Foundation through its Nobel Symposium Fund with grants from The

The 1st Symposium on Chemical Evolution and the Origin and Evolution of Life

NASA Technical Reports Server (NTRS)

Devincenzi, D. L. (Editor); Pleasant, L. G. (Editor)

1982-01-01

This symposium provided an opportunity for all NASA Exobiology principal investigators to present their most recent research in a scientific meeting forum. Papers were presented in the following exobiology areas: extraterrestrial chemistry primitive earth, information transfer, solar system exploration, planetary protection, geological record, and early biological evolution.

Bioinformatics Symposium of the Analytical Division of the American Chemical Society Meeting. Final Technical Report from 03/15/2000 to 03/14/2001 [sample pages of agenda, abstracts, index

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

Kennedy, Robert T.

Sparked by the Human Genome Project, biological and biomedical research has become an information science. Information tools are now being generated for proteins, cell modeling, and genomics. The opportunity for analytical chemistry in this new environment is profound. New analytical techniques that can provide the information on genes, SNPs, proteins, protein modifications, cells, and cell chemistry are required. In this symposium, we brought together both informatics experts and leading analytical chemists to discuss this interface. Over 200 people attended this highly successful symposium.

Chemical and Thermodynamic Properties at High Temperatures: A Symposium

NASA Technical Reports Server (NTRS)

Walker, Raymond F.

1961-01-01

This book contains the program and all available abstracts of the 90' invited and contributed papers to be presented at the TUPAC Symposium on Chemical and Thermodynamic Properties at High Temperatures. The Symposium will be held in conjunction with the XVIIIth IUPAC Congress, Montreal, August 6 - 12, 1961. It has been organized, by the Subcommissions on Condensed States and on Gaseous States of the Commission on High Temperatures and Refractories and by the Subcommission on Experimental Thermodynamics of the Commission on Chemical Thermodynamics, acting in conjunction with the Organizing Committee of the IUPAC Congress. All inquiries concerning participation In the Symposium should be directed to: Secretary, XVIIIth International Congress of Pure and Applied Chemistry, National Research Council, Ottawa, 'Canada. Owing to the limited time and facilities available for the preparation and printing of the book, it has not been possible to refer the proofs of the abstracts to the authors for checking. Furthermore, it has not been possible to subject the manuscripts to a very thorough editorial examination. Some obvious errors in the manuscripts have been corrected; other errors undoubtedly have been introduced. Figures have been redrawn only when such a step was essential for reproduction purposes. Sincere apologies are offered to authors and readers for any errors which remain; however, in the circumstances neither the IUPAC Commissions who organized the Symposium, nor the U. S. Government Agencies who assisted in the preparation of this book can accept responsibility for the errors.

A gist of comprehensive review of hadronic chemistry and its applications

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

Tangde, Vijay M.

20{sup th} century theories of Quantum Mechanics and Quantum Chemistry are exactly valid only when considered to represent the atomic structures. While considering the more general aspects of atomic combinations these theories fail to explain all the related experimental data from first unadulterated axiomatic principles. According to Quantum Chemistry two valence electrons should repel each other and as such there is no mathematical representation of a strong attractive forces between such valence electrons. In view of these and other insufficiencies of Quantum Chemistry, an Italian-American Scientist Professor Ruggero Maria Santilli during his more than five decades of dedicated and sustainedmore » research has denounced the fact that quantum chemistry is mostly based on mere nomenclatures. Professor R M Santilli first formulated the iso-, geno- and hyper- mathematics [1, 2, 3, 4] that helped in understanding numerous diversified problems and removing inadequacies in most of the established and celebrated theories of 20th century physics and chemistry. This involves the isotopic, genotopic, etc. lifting of Lie algebra that generated Lie admissible mathematics to properly describe irreversible processes. The studies on Hadronic Mechanics in general and chemistry in particular based on Santilli’s mathematics[3, 4, 5] for the first time has removed the very fundamental limitations of quantum chemistry [2, 6, 7, 8]. In the present discussion, a comprehensive review of Hadronic Chemistry is presented that imparts the completeness to the Quantum Chemistry via an addition of effects at distances of the order of 1 fm (only) which are assumed to be Non-linear, Non-local, Non-potential, Non-hamiltonian and thus Non-unitary, stepwise successes of Hadronic Chemistry and its application in development of a new chemical species called Magnecules.« less

A Synthesis of Fluid Dynamics and Quantum Chemistry for the Design of Nanoelectronics

NASA Technical Reports Server (NTRS)

MacDougall, Preston J.

1998-01-01

In 1959, during a famous lecture entitled "There's Plenty of Room at the Bottom", Richard Feynman focused on the startling technical possibilities that would exist at the limit of miniaturization, that being atomically precise devices with dimensions in the nanometer range. A nanometer is both a convenient unit of length for medium to large sized molecules, and the root of the name of the new interdisciplinary field of "nanotechnology". Essentially, "nanoelectronics" denotes the goal of shrinking electronic devices, such as diodes and transistors, as well as integrated circuits of such devices that can perform logical operations, down to dimensions in the range of 100 nanometers. The thirty-year hiatus in the development of nanotechnology can figuratively be seen as a period of waiting for the bottom-up and atomically precise construction skills of synthetic chemistry to meet the top-down reductionist aspirations of device physics. The sub-nanometer domain of nineteenth-century classical chemistry has steadily grown, and state-of-the-art supramolecular chemistry can achieve atomic precision in non-repeating molecular assemblies of the size desired for nanotechnology. For nanoelectronics in particular, a basic understanding of the electron transport properties of molecules must also be developed. Quantum chemistry provides powerful computational methods that can accurately predict the properties of small to medium sized molecules on a desktop workstation, and those of large molecules if one has access to a supercomputer. Of the many properties of a molecule that quantum chemistry routinely predicts, the ability to carry a current is one that had not even been considered until recently. "Currently", there is a controversy over just how to define this key property. Reminiscent of the situation in high-Tc superconductivity, much of the difficulty arises from the different models that are used to simplify the complex electronic structure of real materials. A model

International Symposium on Clusters and Nanostructures (Energy, Environment, and Health)

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

Jena, Puru

The international Symposium on Clusters and Nanostructures was held in Richmond, Virginia during November 7-10, 2011. The symposium focused on the roles clusters and nanostructures play in solving outstanding problems in clean and sustainable energy, environment, and health; three of the most important issues facing science and society. Many of the materials issues in renewable energies, environmental impacts of energy technologies as well as beneficial and toxicity issues of nanoparticles in health are intertwined. Realizing that both fundamental and applied materials issues require a multidisciplinary approach the symposium provided a forum by bringing researchers from physics, chemistry, materials science, andmore » engineering fields to share their ideas and results, identify outstanding problems, and develop new collaborations. Clean and sustainable energy sessions addressed challenges in production, storage, conversion, and efficiency of renewable energies such as solar, wind, bio, thermo-electric, and hydrogen. Environmental issues dealt with air- and water-pollution and conservation, environmental remediation and hydrocarbon processing. Topics in health included therapeutic and diagnostic methods as well as health hazards attributed to nanoparticles. Cross-cutting topics such as reactions, catalysis, electronic, optical, and magnetic properties were also covered.« less

Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification

PubMed Central

Kroupa, Daniel M.; Vörös, Márton; Brawand, Nicholas P.; McNichols, Brett W.; Miller, Elisa M.; Gu, Jing; Nozik, Arthur J.; Sellinger, Alan; Galli, Giulia; Beard, Matthew C.

2017-01-01

Band edge positions of semiconductors determine their functionality in many optoelectronic applications such as photovoltaics, photoelectrochemical cells and light emitting diodes. Here we show that band edge positions of lead sulfide (PbS) colloidal semiconductor nanocrystals, specifically quantum dots (QDs), can be tuned over 2.0 eV through surface chemistry modification. We achieved this remarkable control through the development of simple, robust and scalable solution-phase ligand exchange methods, which completely replace native ligands with functionalized cinnamate ligands, allowing for well-defined, highly tunable chemical systems. By combining experiments and ab initio simulations, we establish clear relationships between QD surface chemistry and the band edge positions of ligand/QD hybrid systems. We find that in addition to ligand dipole, inter-QD ligand shell inter-digitization contributes to the band edge shifts. We expect that our established relationships and principles can help guide future optimization of functional organic/inorganic hybrid nanostructures for diverse optoelectronic applications. PMID:28508866

Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification

DOE PAGES

Kroupa, Daniel M.; Vörös, Márton; Brawand, Nicholas P.; ...

2017-05-16

Band edge positions of semiconductors determine their functionality in many optoelectronic applications such as photovoltaics, photoelectrochemical cells and light emitting diodes. Here we show that band edge positions of lead sulfide (PbS) colloidal semiconductor nanocrystals, specifically quantum dots (QDs), can be tuned over 2.0 eV through surface chemistry modification. We achieved this remarkable control through the development of simple, robust and scalable solution-phase ligand exchange methods, which completely replace native ligands with functionalized cinnamate ligands, allowing for well-defined, highly tunable chemical systems. By combining experiments and ab initio simulations, we establish clear relationships between QD surface chemistry and the bandmore » edge positions of ligand/QD hybrid systems. We find that in addition to ligand dipole, inter-QD ligand shell inter-digitization contributes to the band edge shifts. As a result, we expect that our established relationships and principles can help guide future optimization of functional organic/inorganic hybrid nanostructures for diverse optoelectronic applications.« less

Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification

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

Kroupa, Daniel M.; Vörös, Márton; Brawand, Nicholas P.

Band edge positions of semiconductors determine their functionality in many optoelectronic applications such as photovoltaics, photoelectrochemical cells and light emitting diodes. Here we show that band edge positions of lead sulfide (PbS) colloidal semiconductor nanocrystals, specifically quantum dots (QDs), can be tuned over 2.0 eV through surface chemistry modification. We achieved this remarkable control through the development of simple, robust and scalable solution-phase ligand exchange methods, which completely replace native ligands with functionalized cinnamate ligands, allowing for well-defined, highly tunable chemical systems. By combining experiments and ab initio simulations, we establish clear relationships between QD surface chemistry and the bandmore » edge positions of ligand/QD hybrid systems. We find that in addition to ligand dipole, inter-QD ligand shell inter-digitization contributes to the band edge shifts. As a result, we expect that our established relationships and principles can help guide future optimization of functional organic/inorganic hybrid nanostructures for diverse optoelectronic applications.« less

Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification

NASA Astrophysics Data System (ADS)

Kroupa, Daniel M.; Vörös, Márton; Brawand, Nicholas P.; McNichols, Brett W.; Miller, Elisa M.; Gu, Jing; Nozik, Arthur J.; Sellinger, Alan; Galli, Giulia; Beard, Matthew C.

2017-05-01

Band edge positions of semiconductors determine their functionality in many optoelectronic applications such as photovoltaics, photoelectrochemical cells and light emitting diodes. Here we show that band edge positions of lead sulfide (PbS) colloidal semiconductor nanocrystals, specifically quantum dots (QDs), can be tuned over 2.0 eV through surface chemistry modification. We achieved this remarkable control through the development of simple, robust and scalable solution-phase ligand exchange methods, which completely replace native ligands with functionalized cinnamate ligands, allowing for well-defined, highly tunable chemical systems. By combining experiments and ab initio simulations, we establish clear relationships between QD surface chemistry and the band edge positions of ligand/QD hybrid systems. We find that in addition to ligand dipole, inter-QD ligand shell inter-digitization contributes to the band edge shifts. We expect that our established relationships and principles can help guide future optimization of functional organic/inorganic hybrid nanostructures for diverse optoelectronic applications.

Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

PubMed

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

2018-06-13

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

Extraterrestrial organic chemistry: from the interstellar medium to the origins of life. Part 2: complex organic chemistry in the environment of planets and satellites.

PubMed

Raulin, F; Kobayashi, K

2001-01-01

During COSPAR'00 in Warsaw, Poland, in the frame of Sub-Commission F.3 events (Planetary Biology and Origins of Life), part of COSPAR Commission F (Life Sciences as Related to Space), and Commission B events (Space Studies of the Earth-Moon System, Planets, and Small Bodies of the Solar System) a large joint symposium (F.3.4/B0.8) was held on extraterrestrial organic chemistry. Part 2 of this symposium was devoted to complex organic chemistry in the environment of planets and satellites. The aim of this event was to cover and review new data which have been recently obtained and to give new insights on data which are expected in the near future to increase our knowledge of the complex organic chemistry occurring in several planets and satellites of the Solar System, outside the earth, and their implications for exobiology and life in the universe. The event was composed of two main parts. The first part was mainly devoted to the inner planets and Europa and the search for signatures of life or organics in those environments. The second part was related to the study of the outer solar system.

PREFACE: XXIst International Symposium on the Jahn-Teller Effect 2012

NASA Astrophysics Data System (ADS)

Koizumi, Hiroyasu

2013-04-01

(The PDF contains the full conference program, the list of sponsors and the conference poster.) The 21st International Symposium on the Jahn-Teller effect was held at the University of Tsukuba, Japan, from 26-31 August 2012. People from 23 different countries participated and the number of registered participants was 118. In this symposium, the phrase 'Jahn-Teller effect' was taken to have a rather broad meaning. We discussed the Jahn-Teller and pseudo Jahn-Teller distortions. We also discussed general vibronic problems, and the problems associated with the conical intersections of the potential energy surfaces. As is indicated in the subtitle of the present symposium, 'Physics and Chemistry of Symmetry Breaking', a number of different topics concerning symmetry breaking were also extensively discussed. In particular, we had many discussions on magnetism, ferroelectricity, and superconductivity. A subtle but important problem that was dealt with was the appearance of multi-valuedness in the use of multi-component wave functions. In the Jahn-Teller problems, we almost always use the multi-component wave functions, thus, the knowledge of the proper handling of multi-valuedness is very important. Digital computers are not good at dealing with multi-valuedness, but we need to somehow handle it in our calculations. A very well known example of successful handling is found in the problem of the molecular system with the conical intersection: we cannot obtain the solution that satisfies the single-valuedness of wave functions (SVWF) just using the potential energy surface generated by a package program, and solving the Schrödinger equation with the quantum Hamiltonian constructed from the classical counterpart by replacing the classical variables with the corresponding operators; however, if a gauge potential is included and the double-valuedness of the electronic wave functions around the conical intersections is taken into account, the solution that satisfies the SVWF

A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership

DOE PAGES

Kenny, Joseph P.; Janssen, Curtis L.; Gordon, Mark S.; ...

2008-01-01

Cutting-edge scientific computing software is complex, increasingly involving the coupling of multiple packages to combine advanced algorithms or simulations at multiple physical scales. Component-based software engineering (CBSE) has been advanced as a technique for managing this complexity, and complex component applications have been created in the quantum chemistry domain, as well as several other simulation areas, using the component model advocated by the Common Component Architecture (CCA) Forum. While programming models do indeed enable sound software engineering practices, the selection of programming model is just one building block in a comprehensive approach to large-scale collaborative development which must also addressmore » interface and data standardization, and language and package interoperability. We provide an overview of the development approach utilized within the Quantum Chemistry Science Application Partnership, identifying design challenges, describing the techniques which we have adopted to address these challenges and highlighting the advantages which the CCA approach offers for collaborative development.« less

Introduction and Overview: Chemistry Journals: The Transition from Paper to Electronic, with Lessons for Other Disciplines.

ERIC Educational Resources Information Center

Mendelsohn, Loren D.

2003-01-01

Provides an overview of this section of the journal devoted to Perspectives on Chemistry Journals, based on papers presented at the Tri-Society Symposium on Chemical Information (Los Angeles, CA, June 9, 2002). Focuses on the impact of electronic journals on chemistry libraries, from publishers' and librarians' points of view. (LRW)

Berries and human health: research highlights from the Fifth Biennial Berry Health Benefits Symposium.

PubMed

Seeram, Navindra P

2014-05-07

The fifth biennial Berry Health Benefits Symposium showcased recent research supporting the positive effects of berry consumption on human health and disease. Remarkably, the vast majority of oral papers covered data accumulated from in vivo studies, which underscores how berry health research has advanced since the inception of this symposium in 2005. Similar to the past, research presented at this meeting was primarily focused on the major commercially cultivated berries in North America, namely, blackberry, blueberry, black raspberry, cranberry, red raspberry, and strawberry. Despite this, on the basis of similar compositional chemistry, it is possible that similar biological effects may also be extended to other small soft-fleshed "berry-type" fruits popular in other parts of the world including Europe, Asia, and South America. Overall, this symposium continues to add to the growing body of data supporting the positive impact of berry fruit consumption on human health promotion and disease risk reduction.

Coupled effects of solution chemistry and hydrodynamics on the mobility and transport of quantum dot nanomaterials in the Vadose Zone

USDA-ARS?s Scientific Manuscript database

To investigate the coupled effects of solution chemistry and vadose zone processes on the mobility of quantum dot (QD) nanoparticles, laboratory scale transport experiments were performed. The complex coupled effects of ionic strength, size of QD aggregates, surface tension, contact angle, infiltrat...

The Eighth Central European Conference "Chemistry towards Biology": Snapshot.

PubMed

Perczel, András; Atanasov, Atanas G; Sklenář, Vladimír; Nováček, Jiří; Papoušková, Veronika; Kadeřávek, Pavel; Žídek, Lukáš; Kozłowski, Henryk; Wątły, Joanna; Hecel, Aleksandra; Kołkowska, Paulina; Koča, Jaroslav; Svobodová-Vařeková, Radka; Pravda, Lukáš; Sehnal, David; Horský, Vladimír; Geidl, Stanislav; Enriz, Ricardo D; Matějka, Pavel; Jeništová, Adéla; Dendisová, Marcela; Kokaislová, Alžběta; Weissig, Volkmar; Olsen, Mark; Coffey, Aidan; Ajuebor, Jude; Keary, Ruth; Sanz-Gaitero, Marta; van Raaij, Mark J; McAuliffe, Olivia; Waltenberger, Birgit; Mocan, Andrei; Šmejkal, Karel; Heiss, Elke H; Diederich, Marc; Musioł, Robert; Košmrlj, Janez; Polański, Jarosław; Jampílek, Josef

2016-10-17

The Eighth Central European Conference "Chemistry towards Biology" was held in Brno, Czech Republic, on August 28-September 1, 2016 to bring together experts in biology, chemistry and design of bioactive compounds; promote the exchange of scientific results, methods and ideas; and encourage cooperation between researchers from all over the world. The topics of the conference covered "Chemistry towards Biology", meaning that the event welcomed chemists working on biology-related problems, biologists using chemical methods, and students and other researchers of the respective areas that fall within the common scope of chemistry and biology. The authors of this manuscript are plenary speakers and other participants of the symposium and members of their research teams. The following summary highlights the major points/topics of the meeting.

Genotoxic capacity of Cd/Se semiconductor quantum dots with differing surface chemistries

PubMed Central

Manshian, Bella B.; Soenen, Stefaan J.; Brown, Andy; Hondow, Nicole; Wills, John; Jenkins, Gareth J. S.; Doak, Shareen H.

2016-01-01

Quantum dots (QD) have unique electronic and optical properties promoting biotechnological advances. However, our understanding of the toxicological structure–activity relationships remains limited. This study aimed to determine the biological impact of varying nanomaterial surface chemistry by assessing the interaction of QD with either a negative (carboxyl), neutral (hexadecylamine; HDA) or positive (amine) polymer coating with human lymphoblastoid TK6 cells. Following QD physico-chemical characterisation, cellular uptake was quantified by optical and electron microscopy. Cytotoxicity was evaluated and genotoxicity was characterised using the micronucleus assay (gross chromosomal damage) and the HPRT forward mutation assay (point mutagenicity). Cellular damage mechanisms were also explored, focusing on oxidative stress and mitochondrial damage. Cell uptake, cytotoxicity and genotoxicity were found to be dependent on QD surface chemistry. Carboxyl-QD demonstrated the smallest agglomerate size and greatest cellular uptake, which correlated with a dose dependent increase in cytotoxicity and genotoxicity. Amine-QD induced minimal cellular damage, while HDA-QD promoted substantial induction of cell death and genotoxicity. However, HDA-QD were not internalised by the cells and the damage they caused was most likely due to free cadmium release caused by QD dissolution. Oxidative stress and induced mitochondrial reactive oxygen species were only partially associated with cytotoxicity and genotoxicity induced by the QD, hence were not the only mechanisms of importance. Colloidal stability, nanoparticle (NP) surface chemistry, cellular uptake levels and the intrinsic characteristics of the NPs are therefore critical parameters impacting genotoxicity induced by QD. PMID:26275419

Chemistry Modeling for Aerothermodynamics and TPS

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Stallcop, James R.; Dateo, Christopher e.; Schwenke, David W.; Halicioglu, Timur; Huo, winifred M.

2005-01-01

Recent advances in supercomputers and highly scalable quantum chemistry software render computational chemistry methods a viable means of providing chemistry data for aerothermal analysis at a specific level of confidence. Four examples of first principles quantum chemistry calculations will be presented. Study of the highly nonequilibrium rotational distribution of a nitrogen molecule from the exchange reaction N + N2 illustrates how chemical reactions can influence rotational distribution. The reaction C2H + H2 is one example of a radical reaction that occurs during hypersonic entry into an atmosphere containing methane. A study of the etching of a Si surface illustrates our approach to surface reactions. A recently developed web accessible database and software tool (DDD) that provides the radiation profile of diatomic molecules is also described.

Chemistry Modeling for Aerothermodynamics and TPS

NASA Technical Reports Server (NTRS)

Wang, Dun-You; Stallcop, James R.; Dateo, Christopher E.; Schwenke, David W.; Haliciogiu, Timur; Huo, Winifred

2004-01-01

Recent advances in supercomputers and highly scalable quantum chemistry software render computational chemistry methods a viable means of providing chemistry data for aerothermal analysis at a specific level of confidence. Four examples of first principles quantum chemistry calculations will be presented. The study of the highly nonequilibrium rotational distribution of nitrogen molecule from the exchange reaction N + N2 illustrates how chemical reactions can influence the rotational distribution. The reaction C2H + H2 is one example of a radical reaction that occurs during hypersonic entry into a methane containing atmosphere. A study of the etching of Si surface illustrates our approach to surface reactions. A recently developed web accessible database and software tool (DDD) that provides the radiation profile of diatomic molecules is also described.

Quantum kernel applications in medicinal chemistry.

PubMed

Huang, Lulu; Massa, Lou

2012-07-01

Progress in the quantum mechanics of biological molecules is being driven by computational advances. The notion of quantum kernels can be introduced to simplify the formalism of quantum mechanics, making it especially suitable for parallel computation of very large biological molecules. The essential idea is to mathematically break large biological molecules into smaller kernels that are calculationally tractable, and then to represent the full molecule by a summation over the kernels. The accuracy of the kernel energy method (KEM) is shown by systematic application to a great variety of molecular types found in biology. These include peptides, proteins, DNA and RNA. Examples are given that explore the KEM across a variety of chemical models, and to the outer limits of energy accuracy and molecular size. KEM represents an advance in quantum biology applicable to problems in medicine and drug design.

The Chemistry of Early Self-Replicating Systems

NASA Technical Reports Server (NTRS)

Bada, Jeffrey L.

2004-01-01

On June 10, 2003, a symposium 'Celebrating 50 Years of Prebiotic Chemistry' honoring the 50th Anniversary of the 1953 publication of the Miller Experiment in SCIENCE was held at the University of California, San Diego. This event was organized and hosted by the NASA Specialized Center of Research and Training in Exobiology. It was sponsored by NASA, the Dean of Physical Sciences and the Department of Chemistry and Biochemistry at the University of California, San Diego (UCSD). The following events were held: 1) For the symposium, public lectures and a reception were held at UCSD on June 10, 2003 in honor of the 50th Anniversary of the Miller Experiment. The speakers were the NSCORT/Exobiology Principal Investigators Dr. Jeffrey L. Bada and Dr. Gerald F. Joyce and the moderator, Dr. Leslie Orgel; 2) A evening discussion seminar and dinner was held at UCSD with invited scientists, NSCORT investigators, NASA Headquarters Officials and the Chancellor and Officials of the University of California, San Diego. Stanley Miller has had a long history of support from the NASA Exobiology Section. This event commemorated the anniversary of his classic experiment and was a small recognition of his contributions to the field.

PREFACE: Semiconductor Nanostructures towards Electronic and Optoelectronic Device Applications II (Symposium K, E-MRS 2009 Spring Meeting)

NASA Astrophysics Data System (ADS)

Nötzel, Richard

2009-07-01

This volume of IOP Conference Series: Materials Science and Engineering contains papers that were presented at the special symposium K at the EMRS 2009 Spring Meeting held 8-12 June in Strasbourg, France, which was entitled 'Semiconductor Nanostructures towards Electronic and Optoelectronic Device Applications II'. Thanks to the broad interest a large variety of quantum dots and quantum wires and related nanostructures and their application in devices could be covered. There was significant progress in the epitaxial growth of semiconductor quantum dots seen in the operation of high-power, as well as mode locked laser diodes and the lateral positioning of quantum dots on patterned substrates or by selective area growth for future single quantum dot based optoelectronic and electronic devices. In the field of semiconductor nanowires high quality, almost twin free structures are now available together with a new degree of freedom for band structure engineering based on alternation of the crystal structure. In the search for Si based light emitting structures, nanocrystals and miniband-related near infrared luminescence of Si/Ge quantum dot superlattices with high quantum efficiency were reported. These highlights, among others, and the engaged discussions of the scientists, engineers and students brought together at the symposium emphasize how active the field of semiconductor nanostructures and their applications in devices is, so that we can look forward to the progress to come. Guest Editor Richard Nötzel COBRA Research Institute Department of Applied Physics Eindhoven University of Technology 5600 MB Eindhoven The Netherlands Tel.: +31 40 247 2047; fax: +31 40 246 1339 E-mail address: r.noetzel@tue.nl

Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins

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

Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie

2015-08-06

Studies on light-harvesting (LH) systems have attracted much attention after the finding of long-lived quantum coherences in the exciton dynamics of the Fenna–Matthews–Olson (FMO) complex. In this complex, excitation energy transfer occurs between the bacteriochlorophyll a (BChl a) pigments. Two quantum mechanics/molecular mechanics (QM/MM) studies, each with a different force-field and quantum chemistry approach, reported different excitation energy distributions for the FMO complex. To understand the reasons for these differences in the predicted excitation energies, we have carried out a comparative study between the simulations using the CHARMM and AMBER force field and the Zerner intermediate neglect of differential orbitalmore » (ZINDO)/S and time-dependent density functional theory (TDDFT) quantum chemistry methods. The calculations using the CHARMM force field together with ZINDO/S or TDDFT always show a wider spread in the energy distribution compared to those using the AMBER force field. High- or low-energy tails in these energy distributions result in larger values for the spectral density at low frequencies. A detailed study on individual BChl a molecules in solution shows that without the environment, the density of states is the same for both force field sets. Including the environmental point charges, however, the excitation energy distribution gets broader and, depending on the applied methods, also asymmetric. The excitation energy distribution predicted using TDDFT together with the AMBER force field shows a symmetric, Gaussian-like distribution.« less

8th International Symposium on Supramolecular and Macrocyclic Chemistry

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

Davis, Jeffery T.

2015-09-18

This report summarizes the 8th International Conference on Supramolecular and Macrocyclic Chemistry (ISMSC-8). DOE funds were used to make it more affordable for students, post-docs and junior faculty to attend the conference by covering their registration costs. The conference was held in Crystal City, VA from July 7-11, 2013. See http://www.indiana.edu/~ismsc8/ for the conference website. ISMSC-8 encompassed the broad scope and interdisciplinary nature of the field. We met our goal to bring together leading scientists in molecular recognition and supramolecular chemistry. New research directions and collaborations resulted this conference. The DOE funding was crucial for us achieving our primary goal.

(Short overview of the Mexican Society of Clinical Chemistry meetings)

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

Burtis, C.

1991-01-01

Organized and chaired session on instrument evaluation at the XIV Congreso Nacional De Quimica Clinica which is the National Meeting of the Mexican Society of Clinical Chemistry. In addition, I presented a paper on calibration at a Congress workshop and spoke on the impact of technology in a symposium on quality control.

Peptide-Decorated Tunable-Fluorescence Graphene Quantum Dots.

PubMed

Sapkota, Bedanga; Benabbas, Abdelkrim; Lin, Hao-Yu Greg; Liang, Wentao; Champion, Paul; Wanunu, Meni

2017-03-22

We report here the synthesis of graphene quantum dots with tunable size, surface chemistry, and fluorescence properties. In the size regime 15-35 nm, these quantum dots maintain strong visible light fluorescence (mean quantum yield of 0.64) and a high two-photon absorption (TPA) cross section (6500 Göppert-Mayer units). Furthermore, through noncovalent tailoring of the chemistry of these quantum dots, we obtain water-stable quantum dots. For example, quantum dots with lysine groups bind strongly to DNA in solution and inhibit polymerase-based DNA strand synthesis. Finally, by virtue of their mesoscopic size, the quantum dots exhibit good cell permeability into living epithelial cells, but they do not enter the cell nucleus.

Structure, function, and biosynthesis of plant cell walls: proceedings of the seventh annual symposium in botany

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

Dugger, W.M.; Bartnicki-Garcia, S.

Papers in the following areas were included in these symposium proceedings: (1) cell wall chemistry and biosynthesis; (2) cell wall hydrolysis and associated physiology; (3) cellular events associated with cell wall biosynthesis; and (4) interactions of plant cell walls with pathogens and related responses. Papers have been individually abstracted for the data base. (ACR)

Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm

NASA Astrophysics Data System (ADS)

Nakatani, Naoki; Chan, Garnet Kin-Lic

2013-04-01

We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states encode a one-dimensional entanglement structure, tree tensor network states encode a tree entanglement structure, allowing for a more flexible description of general molecules. We describe an optimal tree tensor network state algorithm for quantum chemistry. We introduce the concept of half-renormalization which greatly improves the efficiency of the calculations. Using our efficient formulation we demonstrate the strengths and weaknesses of tree tensor network states versus matrix product states. We carry out benchmark calculations both on tree systems (hydrogen trees and π-conjugated dendrimers) as well as non-tree molecules (hydrogen chains, nitrogen dimer, and chromium dimer). In general, tree tensor network states require much fewer renormalized states to achieve the same accuracy as matrix product states. In non-tree molecules, whether this translates into a computational savings is system dependent, due to the higher prefactor and computational scaling associated with tree algorithms. In tree like molecules, tree network states are easily superior to matrix product states. As an illustration, our largest dendrimer calculation with tree tensor network states correlates 110 electrons in 110 active orbitals.

Climate Science and Technology Symposium

DTIC Science & Technology

2010-01-06

at the Roger Revelle Centennial Symposium, the scientific focus of Scripps Institution of Oceanography’s celebration of Roger Revelle’s 100th...the Roger Revelle Centennial Symposium honored Revelle’s continuing legacy, and highlighted the influence his work continues to exert upon the...view the Roger Revelle Centennial Symposium on UCSD-TV, visit ucsd.tv/revellesymposium warn SYMPOSIUM REPORT ROGER REVELLE 100 TH BIRTHDAY

Space Symposium/76

NASA Technical Reports Server (NTRS)

1976-01-01

A symposium dealing with career opportunities in the aerospace program for minorities was conducted and evaluated. The symposium was attended by students from eleven predominantly minority colleges and universities in and around Washington, D. C. and the eastern region, and from high schools in five jurisdictions of the Washington metropolitan area. Speakers included representatives of Howard University, NASA, and private industry. On display during the symposium was a NASA exhibit of moon rocks, space shuttles, a lunar module, command module, pacemaker, LANDSAT, and other items of interest.

Crisis, change and creativity in science and technology: chemistry in the aftermath of twentieth-century global wars.

PubMed

Johnson, Jeffrey Allan

2011-07-01

This paper presents the organising ideas behind the symposium "Chemistry in the Aftermath of World Wars," held at the 23rd International Congress of History of Science and Technology, Budapest, 2009, whose theme was "Ideas and Instruments in Social Context." After first recounting the origins of the notion of "crisis" as a decisive turning point in general history as well as in the history of science, the paper presents war and its aftermath as a form of crisis that may affect science and technology, including chemistry, in a variety of contexts and leading to a variety of types of change. The twentieth-century world wars were exemplary forms of crisis, whose aftermaths shaped the contexts for decisive changes in modern chemistry, which continue to offer challenging opportunities for historical research. In discussing these, the paper cites selected current literature and briefly describes how the individual papers of the symposium, including the three papers published in this volume, approached these challenges.

Rethinking Undergraduate Physical Chemistry Curricula

ERIC Educational Resources Information Center

Miller, Stephen R.

2016-01-01

A summary of fundamental changes made to the undergraduate physical chemistry curriculum in the Chemistry Department at Gustavus Adolphus College (beginning in the 2013-2014 academic year) is presented. The yearlong sequence now consists of an introductory semester covering both quantum mechanics and thermodynamics/kinetics, followed by a second…

The Eighth Central European Conference “Chemistry towards Biology”: Snapshot†

PubMed Central

Perczel, András; Atanasov, Atanas G.; Sklenář, Vladimír; Nováček, Jiří; Papoušková, Veronika; Kadeřávek, Pavel; Žídek, Lukáš; Kozłowski, Henryk; Watły, Joanna; Hecel, Aleksandra; Kołkowska, Paulina; Koča, Jaroslav; Svobodová-Vařeková, Radka; Pravda, Lukáš; Sehnal, David; Horský, Vladimír; Geidl, Stanislav; Enriz, Ricardo D.; Matějka, Pavel; Jeništová, Adéla; Dendisová, Marcela; Kokaislová, Alžběta; Weissig, Volkmar; Olsen, Mark; Coffey, Aidan; Ajuebor, Jude; Keary, Ruth; Sanz-Gaitero, Marta; van Raaij, Mark J.; McAuliffe, Olivia; Waltenberger, Birgit; Mocan, Andrei; Šmejkal, Karel; Heiss, Elke H.; Diederich, Marc; Musioł, Robert; Košmrlj, Janez; Polanński, Jarosław; Jampílek, Josef

2017-01-01

The Eighth Central European Conference “Chemistry towards Biology” was held in Brno, Czech Republic, on 28 August–1 September 2016 to bring together experts in biology, chemistry and design of bioactive compounds; promote the exchange of scientific results, methods and ideas; and encourage cooperation between researchers from all over the world. The topics of the conference covered “Chemistry towards Biology”, meaning that the event welcomed chemists working on biology-related problems, biologists using chemical methods, and students and other researchers of the respective areas that fall within the common scope of chemistry and biology. The authors of this manuscript are plenary speakers and other participants of the symposium and members of their research teams. The following summary highlights the major points/topics of the meeting. PMID:27763518

Molecular Studies of Complex Soil Organic Matter Interactions with Metal Ions and Mineral Surfaces using Classical Molecular Dynamics and Quantum Chemistry Methods

NASA Astrophysics Data System (ADS)

Andersen, A.; Govind, N.; Laskin, A.

2017-12-01

Mineral surfaces have been implicated as potential protectors of soil organic matter (SOM) against decomposition and ultimate mineralization to small molecules which can provide nutrients for plants and soil microbes and can also contribute to the Earth's elemental cycles. SOM is a complex mixture of organic molecules of biological origin at varying degrees of decomposition and can, itself, self-assemble in such a way as to expose some biomolecule types to biotic and abiotic attack while protecting other biomolecule types. The organization of SOM and SOM with mineral surfaces and solvated metal ions is driven by an interplay of van der Waals and electrostatic interactions leading to partitioning of hydrophilic (e.g. sugars) and hydrophobic (e.g., lipids) SOM components that can be bridged with amphiphilic molecules (e.g., proteins). Classical molecular dynamics simulations can shed light on assemblies of organic molecules alone or complexation with mineral surfaces. The role of chemical reactions is also an important consideration in potential chemical changes of the organic species such as oxidation/reduction, degradation, chemisorption to mineral surfaces, and complexation with solvated metal ions to form organometallic systems. For the study of chemical reactivity, quantum chemistry methods can be employed and combined with structural insight provided by classical MD simulations. Moreover, quantum chemistry can also simulate spectroscopic signatures based on chemical structure and is a valuable tool in interpreting spectra from, notably, x-ray absorption spectroscopy (XAS). In this presentation, we will discuss our classical MD and quantum chemistry findings on a model SOM system interacting with mineral surfaces and solvated metal ions.

Integrating Computational Chemistry into the Physical Chemistry Curriculum

ERIC Educational Resources Information Center

Johnson, Lewis E.; Engel, Thomas

2011-01-01

Relatively few undergraduate physical chemistry programs integrate molecular modeling into their quantum mechanics curriculum owing to concerns about limited access to computational facilities, the cost of software, and concerns about increasing the course material. However, modeling exercises can be integrated into an undergraduate course at a…

32nd Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Walker, S. W. (Compiler); Boesiger, Edward A. (Compiler)

1998-01-01

The proceedings of the 32nd Aerospace Mechanism Symposium are reported. NASA John F. Kennedy Space Center (KSC) hosted the symposium that was held at the Hilton Oceanfront Hotel in Cocoa Beach, Florida on May 13-15, 1998. The symposium was cosponsored by Lockheed Martin Missiles and Space and the Aerospace Mechanisms Symposium Committee. During these days, 28 papers were presented. Topics included robotics, deployment mechanisms, bearing, actuators, scanners, boom and antenna release, and test equipment.

Application of fermionic marginal constraints to hybrid quantum algorithms

NASA Astrophysics Data System (ADS)

Rubin, Nicholas C.; Babbush, Ryan; McClean, Jarrod

2018-05-01

Many quantum algorithms, including recently proposed hybrid classical/quantum algorithms, make use of restricted tomography of the quantum state that measures the reduced density matrices, or marginals, of the full state. The most straightforward approach to this algorithmic step estimates each component of the marginal independently without making use of the algebraic and geometric structure of the marginals. Within the field of quantum chemistry, this structure is termed the fermionic n-representability conditions, and is supported by a vast amount of literature on both theoretical and practical results related to their approximations. In this work, we introduce these conditions in the language of quantum computation, and utilize them to develop several techniques to accelerate and improve practical applications for quantum chemistry on quantum computers. As a general result, we demonstrate how these marginals concentrate to diagonal quantities when measured on random quantum states. We also show that one can use fermionic n-representability conditions to reduce the total number of measurements required by more than an order of magnitude for medium sized systems in chemistry. As a practical demonstration, we simulate an efficient restoration of the physicality of energy curves for the dilation of a four qubit diatomic hydrogen system in the presence of three distinct one qubit error channels, providing evidence these techniques are useful for pre-fault tolerant quantum chemistry experiments.

Bohm's Quantum Potential and the Visualization of Molecular Structure

NASA Technical Reports Server (NTRS)

Levit, Creon; Chancellor, Marisa K. (Technical Monitor)

1997-01-01

David Bohm's ontological interpretation of quantum theory can shed light on otherwise counter-intuitive quantum mechanical phenomena including chemical bonding. In the field of quantum chemistry, Richard Bader has shown that the topology of the Laplacian of the electronic charge density characterizes many features of molecular structure and reactivity. Visual and computational examination suggests that the Laplacian of Bader and the quantum potential of Bohm are morphologically equivalent. It appears that Bohmian mechanics and the quantum potential can make chemistry as clear as they makes physics.

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

PubMed

Smith, Daniel G A; Burns, Lori A; Sirianni, Dominic A; Nascimento, Daniel R; Kumar, Ashutosh; James, Andrew M; Schriber, Jeffrey B; Zhang, Tianyuan; Zhang, Boyi; Abbott, Adam S; Berquist, Eric J; Lechner, Marvin H; Cunha, Leonardo A; Heide, Alexander G; Waldrop, Jonathan M; Takeshita, Tyler Y; Alenaizan, Asem; Neuhauser, Daniel; King, Rollin A; Simmonett, Andrew C; Turney, Justin M; Schaefer, Henry F; Evangelista, Francesco A; DePrince, A Eugene; Crawford, T Daniel; Patkowski, Konrad; Sherrill, C David

2018-06-11

Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Furthermore, several reference codes have been integrated into Jupyter notebooks, allowing background, underlying theory, and formula information to be associated with the implementation. Psi4NumPy tools and associated reference implementations can lower the barrier for future development of quantum chemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program.

International symposium on clusters and nanomaterials (energy and life-sciences applications)

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

Jena, Purusottam

The International Symposium on Clusters and Nanomaterials was held in Richmond, Virginia during October 26-29, 2015. The symposium focused on the roles clusters and nanostructures play in solving outstanding problems in clean and sustainable energy and life sciences applications; two of the most important issues facing science and society. Many of the materials issues in renewable energies, environmental impacts of energy technologies as well as beneficial and toxicity issues of nanoparticles in health are intertwined. Realizing that both fundamental and applied materials issues require a multidisciplinary approach the symposium provided a forum by bringing researchers from physics, chemistry, materials science,more » and engineering fields to share their ideas and results, identify outstanding problems, and develop new collaborations. Clean and sustainable energy sessions addressed challenges in production, storage, conversion, and efficiency of renewable energies such as solar, wind, bio, thermo-electric, and hydrogen. Environmental issues dealt with air- and water-pollution and conservation, environmental remediation and hydrocarbon processing. Topics in life sciences included therapeutic and diagnostic methods as well as health hazards attributed to nanoparticles. Cross-cutting topics such as reactions, catalysis, electronic, optical, and magnetic properties were also covered. The symposium attracted 132 participants from 24 countries in the world. It featured 39 invited speakers in 14 plenary sessions, in addition to one key-note session. Eighty-five contributed papers were presented in two poster sessions and 14 papers from this list were selected to be presented orally at the end of each session to highlight hot topics. Papers presented at the symposium were reviewed and published in SPIE so that these can reach a wide audience. The symposium was highly interactive with ample time allotted for discussions and making new collaborations. The participants�

Single colloidal quantum dots as sources of single photons for quantum cryptography

NASA Astrophysics Data System (ADS)

Pisanello, Ferruccio; Qualtieri, Antonio; Leménager, Godefroy; Martiradonna, Luigi; Stomeo, Tiziana; Cingolani, Roberto; Bramati, Alberto; De Vittorio, Massimo

2011-02-01

Colloidal nanocrystals, i.e. quantum dots synthesized trough wet-chemistry approaches, are promising nanoparticles for photonic applications and, remarkably, their quantum nature makes them very promising for single photon emission at room temperature. In this work we describe two approaches to engineer the emission properties of these nanoemitters in terms of radiative lifetime and photon polarization, drawing a viable strategy for their exploitation as room-temperature single photon sources for quantum information and quantum telecommunications.

Neutron scattering, solid state NMR and quantum chemistry studies of 11-keto-progesterone

NASA Astrophysics Data System (ADS)

Szyczewski, A.; Hołderna-Natkaniec, K.; Natkaniec, I.

2004-07-01

The molecule geometry, frequency and intensity of the IINS and IR vibrational bands of 11-ketoprogesterone have been obtained by the HF, PM3 and density functional theory (DFT) with the B3LYP functionals and 6-31G(d,p) basis set. The optimised bond lengths and bond angles of the steroid skeleton are in good agreement with the X-ray data. The IR and IINS spectra of ketoprogesterone, computed at the DFT level, well reproduce the vibrational wavenumbers and intensities to an accuracy allowing reliable vibrational assignments. The molecular dynamic study by 1H NMR has confirmed the sequence of onset of reorientations of subsequent methyl groups indicated by the results of quantum chemistry calculations and INS spectra.

EDITORIAL: Proceedings of the 7th International LISA Symposium, Barcelona, Spain, 16-20 June 2008 Proceedings of the 7th International LISA Symposium, Barcelona, Spain, 16-20 June 2008

NASA Astrophysics Data System (ADS)

Lobo, Alberto; Sopuerta, Carlos F.

2009-05-01

of Dr Einstein. The Proceedings of the 7th International LISA Symposium are jointly published by the journal Classical and Quantum Gravity (CQG) and the Journal of Physics: Conference Series (JPCS). This formula has a precedent in the last Amaldi Conference (Sydney 2007), and was motivated by the impossibility to include all communications into a single CQG volume. Plenary speakers were invited to submit their contributions to CQG, as were a number of parallel session authors chosen by the session convenors and the Science Organising Committee (SOC). Authors of the other parallel session presentations and posters were invited to submit to JPCS. All papers have been peer-reviewed prior to being accepted for publication in either journal, and the whole set is a good representation of the talks we heard during the symposium. Thanks are accordingly due to all of the authors for their collaborative attitude and, more generally, to all of the delegates who came to Barcelona and made the symposium a first-class scientific event. The LISA community has been steadily growing since the symposium launched in Chilton, near Oxford (UK), back in 1996. The support of such community strongly endorses a complex mission project, whose short term future requires such support for a much longer term new era of gravitational wave astronomy and fundamental physics. In this sense, the number of attendees and their active interest in the LISA mission sparks optimism. The 7th International LISA Symposium sponsors are also sincerely acknowledged. They are: the Albert Einstein Institute (Hannover), the Spanish Ministry of Science and Innovation, the Generalitat de Catalunya (AGAUR), the Barcelona Institute of High Energy Physics (IFAE), the University of Barcelona (UB), the Polytechnique University of Catalunya (UPC), the Spanish Society of General Relativity and Gravitation (SEGRE), CosmoCaixa, NASA and the European Space Agency (ESA). The latter provided the LISA PathFinder model, a 1:4 scale

International Symposium on Optics and its Applications (OPTICS-2011)

NASA Astrophysics Data System (ADS)

Bhattacherjee, Aranya B.; Calvo, Maria L.; Kazaryan, Eduard M.; Papoyan, Aram V.; Sarkisyan, Hayk A.

2012-03-01

OPTICS Logo PREFACE The papers selected for this volume were reported at the International Symposium 'Optics and its applications' (OPTICS-2011, Yerevan & Ashtarak, Armenia, September 5-9, 2011), http://www.ipr.sci.am/optics2011/. The Symposium was organized by the SPIE Armenian Student Chapter and major Armenian R&D organizations, universities and industrial companies working in the field of basic and applied optics: Institute for Physical Research of the National Academy of Sciences of Armenia, Yerevan State University, Russian-Armenian (Slavonic) University, and LT-PYRKAL Closed Joint Stock Company. OPTICS-2011 was primarily intended to support and promote the involvement of students and young scientists in various fields of modern optics, giving them the possibility to attend invited talks by prominent scientists and to present and discuss their own results. Furthermore, the Symposium allowed foreign participants from 14 countries to become acquainted with the achievements of optical science and technology in Armenia, which became a full member of the International Commission for Optics (ICO) in 2011. To follow this concept, the Symposium sessions were held in various host institutions. The creative and friendly ambience established at OPTICS-2011 promoted further international collaboration in the field and motivated many students to take up research in optics and photonics as a career. This volume of Journal of Physics: Conference Series covers thematic sections of the Symposium (both oral and poster), which represent the main fields of interest in optics for Armenian scientists: quantum optics & information, laser spectroscopy, optical properties of nanostructures, photonics & fiber optics, and optics of liquid crystals. Such wide coverage is consistent with the general scope of the Symposium, allowing all the students involved in optics to present, discuss and publish their recent results, and for those who are making their first steps in science to choose

Teaching Introductory Quantum Physics and Chemistry: Caveats from the History of Science and Science Teaching to the Training of Modern Chemists

ERIC Educational Resources Information Center

Greca, Ileana M.; Freire, Olival, Jr.

2014-01-01

Finding the best ways to introduce quantum physics to undergraduate students in all scientific areas, in particular for chemistry students, is a pressing, but hardly a simple task. In this paper, we discuss the relevance of taking into account lessons from the history of the discipline and the ongoing controversy over its interpretations and…

PREFACE: 3rd International Symposium ''Optics and its Applications''

NASA Astrophysics Data System (ADS)

Calvo, M. L.; Dolganova, I. N.; Gevorgyan, N.; Guzman, A.; Papoyan, A.; Sarkisyan, H.; Yurchenko, S.

2016-01-01

The SPIE.FOCUS Armenia: 3rd International Symposium ''Optics and its Applications'' (OPTICS-2015) http://rau.am/optics2015/ was held in Yerevan, Armenia, in the period October 1 - 5, 2015. The symposium was organized by the International Society for Optics and Photonics (SPIE), the Armenian SPIE student chapter with collaboration of the Armenian TC of ICO, the Russian-Armenian University (RAU), the Institute for Physical Research of National Academy of Sciences of Armenia (IPR of NAS), the Greek-Armenian industrial company LT-PYRKAL, and the Yerevan State University (YSU). The Symposium was co-organized by the SPIE & OSA student chapters of BMSTU, the Armenian OSA student chapter, and the SPIE student chapters of Lund University and Wroclaw University of Technology. The symposium OPTICS-2015 was dedicated to the International Year of Light and Light-Based Technologies. OPTICS-2015 was devoted to modern topics and optical technologies such as: optical properties of nanostructures, silicon photonics, quantum optics, singular optics & its applications, laser spectroscopy, strong field optics, biomedical optics, nonlinear & ultrafast optics, photonics & fiber optics, and mathematical methods in optics. OPTICS-2015 was attended by 100 scientists and students representing 17 countries: Armenia, China, Czech Republic, France, Georgia, Germany, India, Iran, Italy, Latvia, Mexico, Poland, Russia, Saudi Arabia, Sweden, Ukraine, and USA. Such a broad international community confirmed the important mission of science to be a uniting force between different countries, religions, and nations. We hope that OPTICS-2015 inspired and motivated students and young scientists to work in optics and in science in general. The present volume of Journal of Physics: Conference Series includes proceedings of the symposium covering various aspects of modern problems in optics. We are grateful to all people who were involved in the organization process. We gratefully acknowledge support from

PROCEEDINGS OF THE PROTACTINIUM CHEMISTRY SYMPOSIUM, GATLINBURG, TENNESSEE, APRIL 25-26, 1963

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

None

1963-04-26

Eleven papers are presented on the chemistry of protactinium. Most of the emphasis is on solvent extraction and solution chemistry. Separate abstracts were prepared for ten of the papers; the remaining paper was previously abstracted in NSA. (D.L.C.)

Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry

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

Meusinger, Carl; Johnson, Matthew S.; Berhanu, Tesfaye A.

2014-06-28

Post-depositional processes alter nitrate concentration and nitrate isotopic composition in the top layers of snow at sites with low snow accumulation rates, such as Dome C, Antarctica. Available nitrate ice core records can provide input for studying past atmospheres and climate if such processes are understood. It has been shown that photolysis of nitrate in the snowpack plays a major role in nitrate loss and that the photolysis products have a significant influence on the local troposphere as well as on other species in the snow. Reported quantum yields for the main reaction spans orders of magnitude – apparently amore » result of whether nitrate is located at the air-ice interface or in the ice matrix – constituting the largest uncertainty in models of snowpack NO{sub x} emissions. Here, a laboratory study is presented that uses snow from Dome C and minimizes effects of desorption and recombination by flushing the snow during irradiation with UV light. A selection of UV filters allowed examination of the effects of the 200 and 305 nm absorption bands of nitrate. Nitrate concentration and photon flux were measured in the snow. The quantum yield for loss of nitrate was observed to decrease from 0.44 to 0.003 within what corresponds to days of UV exposure in Antarctica. The superposition of photolysis in two photochemical domains of nitrate in snow is proposed: one of photolabile nitrate, and one of buried nitrate. The difference lies in the ability of reaction products to escape the snow crystal, versus undergoing secondary (recombination) chemistry. Modeled NO{sub x} emissions may increase significantly above measured values due to the observed quantum yield in this study. The apparent quantum yield in the 200 nm band was found to be ∼1%, much lower than reported for aqueous chemistry. A companion paper presents an analysis of the change in isotopic composition of snowpack nitrate based on the same samples as in this study.« less

Intermodal Freight Symposium : workbook

DOT National Transportation Integrated Search

1997-01-01

On September 30, 1996, the Federal Highway Administrations ITS Joint Program Office and the National Highway Institute hosted an lntermodal Freight Symposium. The symposium brought together public and private sector experts in fright movement and ...

Role of Precursor-Conversion Chemistry in the Crystal-Phase Control of Catalytically Grown Colloidal Semiconductor Quantum Wires.

PubMed

Wang, Fudong; Buhro, William E

2017-12-26

Crystal-phase control is one of the most challenging problems in nanowire growth. We demonstrate that, in the solution-phase catalyzed growth of colloidal cadmium telluride (CdTe) quantum wires (QWs), the crystal phase can be controlled by manipulating the reaction chemistry of the Cd precursors and tri-n-octylphosphine telluride (TOPTe) to favor the production of either a CdTe solute or Te, which consequently determines the composition and (liquid or solid) state of the Bi x Cd y Te z catalyst nanoparticles. Growth of single-phase (e.g., wurtzite) QWs is achieved only from solid catalysts (y ≪ z) that enable the solution-solid-solid growth of the QWs, whereas the liquid catalysts (y ≈ z) fulfill the solution-liquid-solid growth of the polytypic QWs. Factors that affect the precursor-conversion chemistry are systematically accounted for, which are correlated with a kinetic study of the composition and state of the catalyst nanoparticles to understand the mechanism. This work reveals the role of the precursor-reaction chemistry in the crystal-phase control of catalytically grown colloidal QWs, opening the possibility of growing phase-pure QWs of other compositions.

Oak Symposium Proceedings

Treesearch

Northeastern Forest Experiment Station

1971-01-01

As "tall oaks from little acorns grow", the germ of an idea blossomed into this symposium on the five upland oaks. Called simply the "Oak Symposium", that's what it's all about - a meeting to bring together a summation of the advances made on the silviculture, management, and utilization of the upland oaks. Part of this process is the...

The Promise of Quantum Simulation.

PubMed

Muller, Richard P; Blume-Kohout, Robin

2015-08-25

Quantum simulations promise to be one of the primary applications of quantum computers, should one be constructed. This article briefly summarizes the history of quantum simulation in light of the recent result of Wang and co-workers, demonstrating calculation of the ground and excited states for a HeH(+) molecule, and concludes with a discussion of why this and other recent progress in the field suggest that quantum simulations of quantum chemistry have a bright future.

The promise of quantum simulation

DOE PAGES

Muller, Richard P.; Blume-Kohout, Robin

2015-07-21

In this study, quantum simulations promise to be one of the primary applications of quantum computers, should one be constructed. This article briefly summarizes the history of quantum simulation in light of the recent result of Wang and co-workers, demonstrating calculation of the ground and excited states for a HeH + molecule, and concludes with a discussion of why this and other recent progress in the field suggest that quantum simulations of quantum chemistry have a bright future.

Exploration of the Central Dogma at the Interface of Chemistry and Biology

PubMed Central

Zhou, Alice Qinhua

2010-01-01

Ever since the term “central dogma” was coined in 1958, researchers have sought to control information flow from nucleic acids to proteins. Talks delivered by Drs. Anna Pyle and Hiroaki Suga at this year’s Chemical Biology Symposium at Yale in May 2010 applauded recent advances in this area, at the interface between chemistry and biology. PMID:20885900

Introducing Quantum Mechanics into General Chemistry

NASA Astrophysics Data System (ADS)

Popkowski, Iwona; Bascal, Hafed

2008-10-01

Periodicity has long been recognized as the tool that chemists can use to bring some order to investigating the chemistry of more than one hundred elements. Such studies provide useful tools for understanding a wide array of chemical principles. The advances in computational chemistry make it possible to study and teach such trends with hands on approach. In this study we utilize recently acquired software Spartan Pro to illustrate theoretical measurements of bond length, bond angle and dipole as compared to experimental data. We constructed a matrix of values obtained from the theoretical calculations and obtained trends in bond length, bond angle and dipoles for the several periodic groups.

Annual symposium on Frontiers in Science

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

Metzger, N.; Fulton, K.R.

This final report summarizes activities conducted for the National Academy of Sciences' Annual Symposium on Frontiers of Science with support from the US Department of Energy for the period July 1, 1993 through May 31, 1998. During the report period, five Frontiers of Science symposia were held at the Arnold and Mabel Beckman Center of the National Academies of Sciences and Engineering. For each Symposium, an organizing committee appointed by the NAS President selected and planned the eight sessions for the Symposium and identified general participants for invitation by the NAS President. These Symposia accomplished their goal of bringing togethermore » outstanding younger (age 45 or less) scientists to hear presentations in disciplines outside their own and to discuss exciting advances and opportunities in their fields in a format that encourages, and allows adequate time for, informal one-on-one discussions among participants. Of the 458 younger scientists who participated, over a quarter (124) were women. Participant lists for all symposia (1993--1997) are attached. The scientific participants were leaders in basic research from academic, industrial, and federal laboratories in such disciplines as astronomy, astrophysics, atmospheric science, biochemistry, cell biology, chemistry, computer science, earth sciences, engineering, genetics, material sciences, mathematics, microbiology, neuroscience, physics, and physiology. For each symposia, the 24 speakers and discussants on the program were urged to focus their presentations on current cutting-edge research in their field for a scientifically sophisticated but non-specialist audience, and to provide a sense of the experimental data--what is actually measured and seen in the various fields. They were also asked to address questions such as: What are the major research problems and unique tools in their field? What are the current limitations on advances as well as the frontiers? Speakers were asked to provide a

1975 Ride Quality Symposium

DOT National Transportation Integrated Search

1975-11-01

A compilation is presented of papers reported at the 1975 Ride Quality Symposium held in Williamsburg, Virginia, August 11-12, 1975. The symposium, jointly sponsored by NASA and the United States Department of Transportation, was held to provide a fo...

Rail vehicle crashworthiness symposium

DOT National Transportation Integrated Search

1998-03-01

This document contains the proceedings of the Rail Vehicle Crashworthiness Symposium held at the Volpe Center in Cambridge, Massachusetts on June 24, 25, and 26, 1996. These proceedings have been developed from a transcript of the symposium and the m...

Symposium Promotes Technological Literacy through STEM

ERIC Educational Resources Information Center

Havice, Bill; Marshall, Jerry

2009-01-01

This article describes a symposium which promotes technological literacy through science, technology, engineering, and mathematics (STEM). The three-day symposium titled, "The Anderson, Oconee, Pickens Symposium on Teaching and Learning STEM Standards for the 21st Century," was held August 4-6, 2008 at the Tri-County Technical College…

Photodissociation of ultracold diatomic strontium molecules with quantum state control.

PubMed

McDonald, M; McGuyer, B H; Apfelbeck, F; Lee, C-H; Majewska, I; Moszynski, R; Zelevinsky, T

2016-07-07

Chemical reactions at ultracold temperatures are expected to be dominated by quantum mechanical effects. Although progress towards ultracold chemistry has been made through atomic photoassociation, Feshbach resonances and bimolecular collisions, these approaches have been limited by imperfect quantum state selectivity. In particular, attaining complete control of the ground or excited continuum quantum states has remained a challenge. Here we achieve this control using photodissociation, an approach that encodes a wealth of information in the angular distribution of outgoing fragments. By photodissociating ultracold (88)Sr2 molecules with full control of the low-energy continuum, we access the quantum regime of ultracold chemistry, observing resonant and nonresonant barrier tunnelling, matter-wave interference of reaction products and forbidden reaction pathways. Our results illustrate the failure of the traditional quasiclassical model of photodissociation and instead are accurately described by a quantum mechanical model. The experimental ability to produce well-defined quantum continuum states at low energies will enable high-precision studies of long-range molecular potentials for which accurate quantum chemistry models are unavailable, and may serve as a source of entangled states and coherent matter waves for a wide range of experiments in quantum optics.

Quantum Feynman Ratchet

NASA Astrophysics Data System (ADS)

Goyal, Ketan; Kawai, Ryoichi

As nanotechnology advances, understanding of the thermodynamic properties of small systems becomes increasingly important. Such systems are found throughout physics, biology, and chemistry manifesting striking properties that are a direct result of their small dimensions where fluctuations become predominant. The standard theory of thermodynamics for macroscopic systems is powerless for such ever fluctuating systems. Furthermore, as small systems are inherently quantum mechanical, influence of quantum effects such as discreteness and quantum entanglement on their thermodynamic properties is of great interest. In particular, the quantum fluctuations due to quantum uncertainty principles may play a significant role. In this talk, we investigate thermodynamic properties of an autonomous quantum heat engine, resembling a quantum version of the Feynman Ratchet, in non-equilibrium condition based on the theory of open quantum systems. The heat engine consists of multiple subsystems individually contacted to different thermal environments.

Proceedings of the TOUGH Symposium 2009

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

Moridis, George J.; Doughty, Christine; Finsterle, Stefan

2009-10-01

Welcome to the TOUGH Symposium 2009. Within this volume are the Symposium Program for eighty-nine papers to be presented in both oral and poster formats. The full papers are available as pdfs linked from the Symposium Program posted on the TOUGH Symposium 2009 website http://esd.lbl.gov/newsandevents/events/toughsymposium09/program.html Additional updated information including any changes to the Program will also be available at the website. The papers cover a wide range of application areas and reflect the continuing trend toward increased sophistication of the TOUGH codes. A CD containing the proceedings papers will be published immediately following the Symposium and sent to all participants.more » As in the prior Symposium, selected papers will be invited for submission to a number of journals for inclusion in Special Issues focused on applications and developments of the TOUGH codes. These journals include, Transport in Porous Media, Geothermics, Energy Conversion and Management, Journal of Nuclear Science and Technology, and the Vadose Zone Journal.« less

An efficient solver for large structured eigenvalue problems in relativistic quantum chemistry

NASA Astrophysics Data System (ADS)

Shiozaki, Toru

2017-01-01

We report an efficient program for computing the eigenvalues and symmetry-adapted eigenvectors of very large quaternionic (or Hermitian skew-Hamiltonian) matrices, using which structure-preserving diagonalisation of matrices of dimension N > 10, 000 is now routine on a single computer node. Such matrices appear frequently in relativistic quantum chemistry owing to the time-reversal symmetry. The implementation is based on a blocked version of the Paige-Van Loan algorithm, which allows us to use the Level 3 BLAS subroutines for most of the computations. Taking advantage of the symmetry, the program is faster by up to a factor of 2 than state-of-the-art implementations of complex Hermitian diagonalisation; diagonalising a 12, 800 × 12, 800 matrix took 42.8 (9.5) and 85.6 (12.6) minutes with 1 CPU core (16 CPU cores) using our symmetry-adapted solver and Intel Math Kernel Library's ZHEEV that is not structure-preserving, respectively. The source code is publicly available under the FreeBSD licence.

A photoelectron imaging and quantum chemistry study of the deprotonated indole anion.

PubMed

Parkes, Michael A; Crellin, Jonathan; Henley, Alice; Fielding, Helen H

2018-05-29

Indole is an important molecular motif in many biological molecules and exists in its deprotonated anionic form in the cyan fluorescent protein, an analogue of green fluorescent protein. However, the electronic structure of the deprotonated indole anion has been relatively unexplored. Here, we use a combination of anion photoelectron velocity-map imaging measurements and quantum chemistry calculations to probe the electronic structure of the deprotonated indole anion. We report vertical detachment energies (VDEs) of 2.45 ± 0.05 eV and 3.20 ± 0.05 eV, respectively. The value for D0 is in agreement with recent high-resolution measurements whereas the value for D1 is a new measurement. We find that the first electronically excited singlet state of the anion, S1(ππ*), lies above the VDE and has shape resonance character with respect to the D0 detachment continuum and Feshbach resonance character with respect to the D1 continuum.

Fermilab | Tevatron | Tevatron Symposium

Science.gov Websites

Book Newsroom Newsroom News and features Press releases Photo gallery Fact sheets and brochures Media media Video of shutdown event Guest book Tevatron Impact June 11, 2012 About the symposium Symposium Energy Office of Science Security, Privacy, Legal Use of Cookies Quick Links Home Contact Phone Book

Photoelectron Imaging as a Quantum Chemistry Visualization Tool

ERIC Educational Resources Information Center

Grumbling, Emily R.; Pichugin, Kostyantyn; Mabbs, Richard; Sanov, Andrei

2011-01-01

An overview and simple example of photoelectron imaging is presented, highlighting its efficacy as a pedagogical tool for visualizing quantum phenomena. Specifically, photoelectron imaging of H[superscript -] (the simplest negative ion) is used to demonstrate several quantum mechanical principles. This example could be incorporated into an…

Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules.

PubMed

Barone, Vincenzo; Biczysko, Malgorzata; Puzzarini, Cristina

2015-05-19

For many years, scientists suspected that the interstellar medium was too hostile for organic species and that only a few simple molecules could be formed under such extreme conditions. However, the detection of approximately 180 molecules in interstellar or circumstellar environments in recent decades has changed this view dramatically. A rich chemistry has emerged, and relatively complex molecules such as C60 and C70 are formed. Recently, researchers have also detected complex organic and potentially prebiotic molecules, such as amino acids, in meteorites and in other space environments. Those discoveries have further stimulated the debate on the origin of the building blocks of life in the universe. Many efforts continue to focus on the physical, chemical, and astrophysical processes by which prebiotic molecules can be formed in the interstellar dust and dispersed to Earth or to other planets.Spectroscopic techniques, which are widely used to infer information about molecular structure and dynamics, play a crucial role in the investigation of planetary atmosphere and the interstellar medium. Increasingly these astrochemical investigations are assisted by quantum-mechanical calculations of structures as well as spectroscopic and thermodynamic properties, such as transition frequencies and reaction enthalpies, to guide and support observations, line assignments, and data analysis in these new and chemically complicated situations. However, it has proved challenging to extend accurate quantum-chemical computational approaches to larger systems because of the unfavorable scaling with the number of degrees of freedom (both electronic and nuclear).In this Account, we show that it is now possible to compute physicochemical properties of building blocks of biomolecules with an accuracy rivaling that of the most sophisticated experimental techniques, and we summarize specific contributions from our groups. As a test case, we present the underlying computational machinery

A Symposium Associated with the Opening of the Play Copenhagen in Washington

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

Schwartz, Brian

On March 2, 2002 a special all day symposium was held in conjunction with the opening of the play Copenhagen in Washington. The play Copenhagen reenacts the 1941 visit of Werner Heisenberg, who was then in charge of the Nazi nuclear power program, to Niels Bohr, his mentor, and collaborator in creating quantum mechanics, complementarity, and the uncertainty principle, in German-occupied Denmark. The symposium entitled: THE COPENHAGEN INTERPRETATION: SCIENCE AND HISTORY ON STAGE was presented at the Baird Auditorium, in the National Museum of Natural History of the Smithsonian Institution. The program consisted of three two-hour sessions: (1) The Sciencemore » of Copenhagen and its Influence of the 20th Century. (2) Bohr and Heisenberg: A strong Interaction. (3) Theater as Science ??? Science as Theater. The speakers included: Robert C. Card, Under Secretary of Energy; Ulrik Federspiel, Danish Ambassador to the US; John Marburger, III, Science Advisor President Bush; Jerome I. Friedman, MIT; Lene Vestergaard Hau, Harvard University; Richard Rhodes, Author; Rita Colwell, Director, NSF; Jeremy Bernstein, Author; Jochen H. Heisenberg, University of New Hampshire; Finn Aaserud, Director of the Niels Bohr Archive; Vilhelm A. Bohr, NIH; Thomas Powers, Author; Paul Lawrence Rose, Penn State University; Steven Barfield, University of Westminster, Jennifer Uphoff Gray, Associate Director, Copenhagen; Elizabeth Ireland McCann, Producer, Copenhagen; Lloyd Rose, Washington Post. Details of he program and useful information on the play Copenhagen are available on the web site http://web.gc.cuny.edu/ashp/nml/artsci/copenhagen.shtml . The complete symposium was video recorded and the set of 3 two-hour tapes can be obtained through the web site. The symposium was organized by Brian Schwartz, The Graduate Center, CUNY, Harry Lustig, Provost Emeritus at the City College of New York and Arthur Molella, Director, Lemelson Center, Smithsonian Institution. For further information

A Real-Time Systems Symposium Preprint.

DTIC Science & Technology

1983-09-01

Real - Time Systems Symposium Preprint Interim Tech...estimate of the occurence of the error. Unclassii ledSECUqITY CLASSIF’ICA T" NO MI*IA If’ inDI /’rrd erter for~~ble. ’Corrputnqg A REAL - TIME SYSTEMS SYMPOSIUM...ABSTRACT This technical report contains a preprint of a paper accepted for presentation at the REAL - TIME SYSTEMS SYMPOSIUM, Arlington,

Time-dependent quantum chemistry of laser driven many-electron molecules

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

Nguyen-Dang, Thanh-Tung; Couture-Bienvenue, Étienne; Viau-Trudel, Jérémy

2014-12-28

A Time-Dependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laser-driven molecule, has recently been proposed [T.-T. Nguyen-Dang and J. Viau-Trudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully ab-initio method for the calculation of time-dependent electronic wavefunctions of an N-electron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of time-resolved electronic dynamics, as opposed to stationary electronic structure. The method is applied tomore » calculate the detailed, sub-cycle electronic dynamics of BeH{sub 2}, treated in a 3–21G bound-orbital basis augmented by a set of orthogonalized plane-waves representing continuum-type orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuous-wave laser field. The dynamics is strongly non-linear at the field-intensity considered (I ≃ 10{sup 15} W/cm{sup 2}), featuring important ionization of an inner-shell electron and strong post-ionization bound-electron dynamics.« less

InAs Colloidal Quantum Dots Synthesis via Aminopnictogen Precursor Chemistry.

PubMed

Grigel, Valeriia; Dupont, Dorian; De Nolf, Kim; Hens, Zeger; Tessier, Mickael D

2016-10-05

Despite their various potential applications, InAs colloidal quantum dots have attracted considerably less attention than more classical II-VI materials because of their complex syntheses that require hazardous precursors. Recently, amino-phosphine has been introduced as a cheap, easy-to-use and efficient phosphorus precursor to synthesize InP quantum dots. Here, we use aminopnictogen precursors to implement a similar approach for synthesizing InAs quantum dots. We develop a two-step method based on the combination of aminoarsine as the arsenic precursor and aminophosphine as the reducing agent. This results in state-of-the-art InAs quantum dots with respect to the size dispersion and band-gap range. Moreover, we present shell coating procedures that lead to the formation of InAs/ZnS(e) core/shell quantum dots that emit in the infrared region. This innovative synthesis approach can greatly facilitate the research on InAs quantum dots and may lead to synthesis protocols for a wide range of III-V quantum dots.

Flight Mechanics Symposium 1997

NASA Technical Reports Server (NTRS)

Walls, Donna M. (Editor)

1997-01-01

This conference publication includes papers and abstracts presented at the Flight Mechanics Symposium. This symposium featured technical papers on a wide range of issues related to orbit-attitude prediction, determination, and control; attitude sensor calibration; attitude determination error analysis; attitude dynamics; and orbit decay and maneuver strategy. Government, industry, and the academic community participated in the preparation and presentation of these papers.

Aeration Zone Symposium

NASA Astrophysics Data System (ADS)

Merkel, B.

The International Symposium on Recent Investigations in the Zone of Aeration (RIZA) was organized by the Institute for Hydrogeology and Hydrochemistry of the Technical University of Munich and held October 1-5, 1984, in the lecture halls of the Grosshadern Klinik in Munich, Federal Republic of Germany (FRG). P. Udluft, B. Merkel, and K.-H. Prüsl, all of the university, were responsible for the organization of the symposium, which was under the patronage of K.-E. Quentin. There were over 200 participants from 22 different countries, among them Australia, Canada, China, India, and the United States. The topics of the symposium were the physical, chemical, and microbiological processes in the unsaturated zone, the region between the surface and the groundwater level. Here a number of complex processes occur that on the one hand are of natural origin and on the other hand are influenced by human activities in a number of ways.

Strong electron correlation in UO{sub 2}{sup −}: A photoelectron spectroscopy and relativistic quantum chemistry study

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

Li, Wei-Li; Jian, Tian; Lopez, Gary V.

2014-03-07

The electronic structures of actinide systems are extremely complicated and pose considerable challenges both experimentally and theoretically because of significant electron correlation and relativistic effects. Here we report an investigation of the electronic structure and chemical bonding of uranium dioxides, UO{sub 2}{sup −} and UO{sub 2}, using photoelectron spectroscopy and relativistic quantum chemistry. The electron affinity of UO{sub 2} is measured to be 1.159(20) eV. Intense detachment bands are observed from the UO{sub 2}{sup −} low-lying (7sσ{sub g}){sup 2}(5fϕ{sub u}){sup 1} orbitals and the more deeply bound O2p-based molecular orbitals which are separated by a large energy gap from themore » U-based orbitals. Surprisingly, numerous weak photodetachment transitions are observed in the gap region due to extensive two-electron transitions, suggesting strong electron correlations among the (7sσ{sub g}){sup 2}(5fϕ{sub u}){sup 1} electrons in UO{sub 2}{sup −} and the (7sσ{sub g}){sup 1}(5fϕ{sub u}){sup 1} electrons in UO{sub 2}. These observations are interpreted using multi-reference ab initio calculations with inclusion of spin-orbit coupling. The strong electron correlations and spin-orbit couplings generate orders-of-magnitude more detachment transitions from UO{sub 2}{sup −} than expected on the basis of the Koopmans’ theorem. The current experimental data on UO{sub 2}{sup −} provide a long-sought opportunity to arbitrating various relativistic quantum chemistry methods aimed at handling systems with strong electron correlations.« less

Nontrivial Quantum Effects in Biology: A Skeptical Physicists' View

NASA Astrophysics Data System (ADS)

Wiseman, Howard; Eisert, Jens

The following sections are included: * Introduction * A Quantum Life Principle * A quantum chemistry principle? * The anthropic principle * Quantum Computing in the Brain * Nature did everything first? * Decoherence as the make or break issue * Quantum error correction * Uselessness of quantum algorithms for organisms * Quantum Computing in Genetics * Quantum search * Teleological aspects and the fast-track to life * Quantum Consciousness * Computability and free will * Time scales * Quantum Free Will * Predictability and free will * Determinism and free will * Acknowledgements * References

2008 Homeland Security Symposium and Exposition

DTIC Science & Technology

2008-09-10

Untitled Document 2008 Homeland Security Symposium and Exposition.html[5/19/2016 8:49:43 AM] 2008 Homeland Security Symposium and Exposition "New...national defenSe magazine Advertise in National Defense and increase your company exposure at this symposium! National Defense will be distributed to all...use the Internet Cafe to check their e-mail and search the Internet. Brand your name with maximum exposure at this high traffic area. Benefits

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

PubMed

Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

2016-08-18

Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.

Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations.

PubMed

Dudev, Todor; Devereux, Mike; Meuwly, Markus; Lim, Carmay; Piquemal, Jean-Philip; Gresh, Nohad

2015-02-15

The alkali metal cations in the series Li(+)-Cs(+) act as major partners in a diversity of biological processes and in bioinorganic chemistry. In this article, we present the results of their calibration in the context of the SIBFA polarizable molecular mechanics/dynamics procedure. It relies on quantum-chemistry (QC) energy-decomposition analyses of their monoligated complexes with representative O-, N-, S-, and Se- ligands, performed with the aug-cc-pVTZ(-f) basis set at the Hartree-Fock level. Close agreement with QC is obtained for each individual contribution, even though the calibration involves only a limited set of cation-specific parameters. This agreement is preserved in tests on polyligated complexes with four and six O- ligands, water and formamide, indicating the transferability of the procedure. Preliminary extensions to density functional theory calculations are reported. © 2014 Wiley Periodicals, Inc.

Progesterone and testosterone studies by neutron-scattering methods and quantum chemistry calculations

NASA Astrophysics Data System (ADS)

Holderna-Natkaniec, K.; Szyczewski, A.; Natkaniec, I.; Khavryutchenko, V. D.; Pawlukojc, A.

Inelastic incoherent neutron scattering (IINS) and neutron diffraction spectra of progesterone and testosterone were measured simultaneously on the NERA spectrometer at the IBR-2 pulsed reactor in Dubna. Both studied samples do not indicate any phase transition in the temperature range from 20 to 290K. The IINS spectra have been transformed to the phonon density of states (PDS) in the one-phonon scattering approximation. The PDS spectra display well-resolved peaks of low-frequency internal vibration modes up to 600cm-1. The assignment of these modes was proposed taking into account the results of calculations of the structure and dynamics of isolated molecules of the investigated substances. The quantum chemistry calculations were performed by the semi-empirical PM3 method and at the restricted Hartree-Fock level with the 6-31* basis set. The lower internal modes assigned to torsional vibration of the androstane skeleton mix with the lattice vibrations. The intense bands in the PDS spectra in the frequency range from 150 to 300cm-1 are related to librations of structurally inequivalent methyl groups.

Sol-Gel Chemistry for Carbon Dots.

PubMed

Malfatti, Luca; Innocenzi, Plinio

2018-03-14

Carbon dots are an emerging class of carbon-based nanostructures produced by low-cost raw materials which exhibit a widely-tunable photoluminescence and a high quantum yield. The potential of these nanomaterials as a substitute of semiconductor quantum dots in optoelectronics and biomedicine is very high, however they need a customized chemistry to be integrated in host-guest systems or functionalized in core-shell structures. This review is focused on recent advances of the sol-gel chemistry applied to the C-dots technology. The surface modification, the fine tailoring of the chemical composition and the embedding into a complex nanostructured material are the main targets of combining sol-gel processing with C-dots chemistry. In addition, the synergistic effect of the sol-gel precursor combined with the C-dots contribute to modify the intrinsic chemo-physical properties of the dots, empowering the emission efficiency or enabling the tuning of the photoluminescence over a wide range of the visible spectrum. © 2018 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ab initio quantum chemistry: methodology and applications.

PubMed

Friesner, Richard A

2005-05-10

This Perspective provides an overview of state-of-the-art ab initio quantum chemical methodology and applications. The methods that are discussed include coupled cluster theory, localized second-order Moller-Plesset perturbation theory, multireference perturbation approaches, and density functional theory. The accuracy of each approach for key chemical properties is summarized, and the computational performance is analyzed, emphasizing significant advances in algorithms and implementation over the past decade. Incorporation of a condensed-phase environment by means of mixed quantum mechanical/molecular mechanics or self-consistent reaction field techniques, is presented. A wide range of illustrative applications, focusing on materials science and biology, are discussed briefly.

Computational Chemistry Using Modern Electronic Structure Methods

ERIC Educational Resources Information Center

Bell, Stephen; Dines, Trevor J.; Chowdhry, Babur Z.; Withnall, Robert

2007-01-01

Various modern electronic structure methods are now days used to teach computational chemistry to undergraduate students. Such quantum calculations can now be easily used even for large size molecules.

Report on the 2009 ESO Fellows Symposium

NASA Astrophysics Data System (ADS)

Emsellem, Eric; West, Michael; Leibundgut, Bruno

2009-09-01

The fourth ESO Fellows Symposium took place in Garching from 8-10 June 2009. This year's symposium brought together 28 ESO Fellows from Chile and Germany to meet their colleagues from across the ocean, discuss their research and provide feedback on ESO's Fellowship programme. This year's symposium also included training workshops to enhance the practical skills of ESO Fellows in today's competitive job market.

Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory.

PubMed

Wu, Tao; Sun, Lei; Shi, Qi; Deng, Kaiming; Deng, Weiqiao; Lu, Ruifeng

2016-12-21

Charge mobilities of six DNAs and RNAs have been computed using quantum chemistry calculation combined with the Marcus-Hush theory. Based on this simulation model, we obtained quite reasonable results when compared with the experiment, and the obtained charge mobility strongly depends on the molecular reorganization and electronic coupling. Besides, we find that hole mobilities are larger than electron mobilities no matter in DNAs or in RNAs, and the hole mobility of 2L8I can reach 1.09 × 10 -1 cm 2 V -1 s -1 which can be applied in the molecular wire. The findings also show that our theoretical model can be regarded as a promising candidate for screening DNA- and RNA-based molecular electronic devices.

Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory

NASA Astrophysics Data System (ADS)

Wu, Tao; Sun, Lei; Shi, Qi; Deng, Kaiming; Deng, Weiqiao; Lu, Ruifeng

2016-12-01

Charge mobilities of six DNAs and RNAs have been computed using quantum chemistry calculation combined with the Marcus-Hush theory. Based on this simulation model, we obtained quite reasonable results when compared with the experiment, and the obtained charge mobility strongly depends on the molecular reorganization and electronic coupling. Besides, we find that hole mobilities are larger than electron mobilities no matter in DNAs or in RNAs, and the hole mobility of 2L8I can reach 1.09 × 10-1 cm2 V-1 s-1 which can be applied in the molecular wire. The findings also show that our theoretical model can be regarded as a promising candidate for screening DNA- and RNA-based molecular electronic devices.

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

PubMed

Yanai, Takeshi; Kurashige, Yuki; Neuscamman, Eric; Chan, Garnet Kin-Lic

2010-01-14

We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu(2)O(2)](2+) core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu(2)O(2)](2+).

EDITORIAL: Proceedings of the 8th International LISA Symposium, Stanford University, California, USA, 28 June-2 July 2010 Proceedings of the 8th International LISA Symposium, Stanford University, California, USA, 28 June-2 July 2010

NASA Astrophysics Data System (ADS)

Buchman, Sasha; Sun, Ke-Xun

2011-05-01

The international research community interested in the Laser Interferometric Space Antenna (LISA) program meets every two years to exchange scientific and technical information. From 28 June-2 July 2010, Stanford University hosted the 8th International LISA Symposium. The symposium was held on the campus of the SLAC National Accelerator Laboratory. Many of the foremost scientific and technological researchers in LISA and gravitational wave theory and detection presented their work and ideas. Over one hundred engineers and graduate students attended the meeting. The leadership from NASA and ESA research centers and programs joined the symposium. A total of 280 delegates participated in the 8th LISA Symposium, and enjoyed the scientific and social programs. The scientific program included 46 invited plenary lectures, 44 parallel talks, and 77 posters, totaling 167 presentations. The one-slide introduction presentation of the posters is a new format in this symposium and allowed graduate students the opportunity to talk in front of a large audience of scientists. The topics covered included LISA Science, LISA Interferometry, LISA PathFinder (LPF), LISA and LPF Data Analysis, Astrophysics, Numerical Relativity, Gravitational Wave Theory, GRS Technologies, Other Space Programs, and Ground Detectors. Large gravitational wave detection efforts, DECIGO, and LIGO were presented, as well as a number of other fundamental physics space experiments, with GP-B and STEP being examples. A public evening lecture was also presented at the symposium. Professor Bernard Schutz from the Albert Einstein Institute gave a general audience, multimedia presentation on `Gravitational waves: Listening to the music of spheres'. For more detailed information about the symposium and many presentation files, please browse through the website: http://www.stanford.edu/group/lisasymposium The Proceedings of the 8th International LISA Symposium are jointly published by Classical and Quantum Gravity

PREFACE: The 16th International Symposium on Boron, Borides and Related Materials (ISBB 2008)

NASA Astrophysics Data System (ADS)

Tanaka, Takaho

2009-07-01

This volume of Journal of Physics: Conference Series contains invited and contributed peer-reviewed papers that were presented at the 16th International Symposium on Boron, Borides and Related Materials (ISBB 2008), which was held on 7-12 September 2008, at Kunibiki Messe, Matsue, Japan. This triennial symposium has a half-century long history starting from the 1st meeting in 1959 at Asbury Park, New Jersey. We were very pleased to organize ISBB 2008, which gathered chemists, physicists, materials scientists as well as diamond and high-pressure researchers. This meeting had a strong background in the boron-related Japanese research history, which includes the discovery of superconductivity in MgB2 and development of Nd-Fe-B hard magnets and of YB66 soft X-ray monochromator. The scope of ISBB 2008 spans both basic and applied interdisciplinary research that is centered on boron, borides and related materials, and the collection of articles defines the state of the art in research on these materials. The topics are centered on: 1. Preparation of new materials (single crystals, thin films, nanostructures, ceramics, etc) under normal or extreme conditions. 2. Crystal structure and chemical bonding (new crystal structures, nonstoichiometry, defects, clusters, quantum-chemical calculations). 3. Physical and chemical properties (band structure, phonon spectra, superconductivity; optical, electrical, magnetic, emissive, mechanical properties; phase diagrams, thermodynamics, catalytic activity, etc) in a wide range of temperatures and pressures. 4. Applications and prospects (thermoelectric converters, composites, ceramics, coatings, etc) There were a few discoveries of new materials, such as nanomaterials, and developments in applications. Many contributions were related to 4f heavy Fermion systems of rare-earth borides. Exotic mechanisms of magnetism and Kondo effects have been discussed, which may indicate another direction of development of boride. Two special sessions

43rd Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Boesiger, Edward A.

2016-01-01

The Aerospace Mechanisms Symposium (AMS) provides a unique forum for those active in the design, production and use of aerospace mechanisms. A major focus is the reporting of problems and solutions associated with the development and flight certification of new mechanisms. Sponsored and organized by the Mechanisms Education Association, responsibility for hosting the AMS is shared by the National Aeronautics and Space Administration and Lockheed Martin Space Systems Company (LMSSC). Now in its 43rd symposium, the AMS continues to be well attended, attracting participants from both the U.S. and abroad. The 43rd AMS was held in Santa Clara, California on May 4, 5 and 6, 2016. During these three days, 42 papers were presented. Topics included payload and positioning mechanisms, components such as hinges and motors, CubeSats, tribology, and mechanism testing. Hardware displays during the supplier exhibit gave attendees an opportunity to meet with developers of current and future mechanism components. The high quality of this symposium is a result of the work of many people, and their efforts are gratefully acknowledged. This extends to the voluntary members of the symposium organizing committee representing the eight NASA field centers, LMSSC, and the European Space Agency. Appreciation is also extended to the session chairs, the authors, and particularly the personnel at ARC responsible for the symposium arrangements and the publication of these proceedings. A sincere thank you also goes to the symposium executive committee who is responsible for the year-to-year management of the AMS, including paper processing and preparation of the program. The use of trade names of manufacturers in this publication does not constitute an official endorsement of such products or manufacturers, either expressed or implied, by the National Aeronautics and Space Administration.

Making a molecular gas in the quantum regime

NASA Astrophysics Data System (ADS)

Ni, Kang-Kuen

2017-04-01

Ultracold molecules are exciting systems for a large range of scientific explorations including studies of novel phases of matter and precision measurement. In this talk, I will present a brief story of the first quantum gas of molecules, KRb, created under my PhD advisor, Deborah Jin, in 2008. A complete surprise was finding ultracold chemistry in such a system through measurements of reactant losses. In particular, long-range physics that determines KRb reactant collision rates, including van der Waals interactions, quantum statistics, and dipolar interactions, were studied extensively. However, the short-range behavior of these chemical reactions remains unknown. A legacy of her work is carried out in my lab at Harvard, where we are integrating physical chemistry tools with cold atom techniques to study ultracold chemistry with KRb molecules. In particular, we aim to elucidate the four-center reaction 2 KRb ->K2 + Rb2 by detecting the reaction products through ionization - both identify the product species and mapping out their complete quantum states.

Fermilab | Tevatron | Tevatron Symposium | Agenda

Science.gov Websites

Book Newsroom Newsroom News and features Press releases Photo gallery Fact sheets and brochures Media media Video of shutdown event Guest book Tevatron Impact June 11, 2012 About the symposium Symposium Security, Privacy, Legal Use of Cookies Quick Links Home Contact Phone Book Fermilab at Work For Industry

Synthesis of Cesium Lead Halide Perovskite Quantum Dots

ERIC Educational Resources Information Center

Shekhirev, Mikhail; Goza, John; Teeter, Jacob D.; Lipatov, Alexey; Sinitskii, Alexander

2017-01-01

Synthesis of quantum dots is a valuable experiment for demonstration and discussion of quantum phenomena in undergraduate chemistry curricula. Recently, a new class of all-inorganic perovskite quantum dots (QDs) with a formula of CsPbX[subscript 3] (X = Cl, Br, I) was presented and attracted tremendous attention. Here we adapt the synthesis of…

Women's technical and professional symposium

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

Budil, K; Mack, L

1999-10-01

This is the fourth LLNL-sponsored Women's Technical and Professional Symposium. This year's theme: ''Excellence through the Millennium,'' focuses on the cutting edge work being done at LLNL and the many contributions of women to our science and technology mission. We hope this Symposium gives each person attending a better idea of the broad scope of the Laboratory's mission and their place within the organization. It is easy to lose sight of the fact that we all work in support of science and technology despite the diversity of our experience. This Symposium provides an opportunity to reflect on our past andmore » to begin to plan our future.« less

GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations.

PubMed

Maia, Julio Daniel Carvalho; Urquiza Carvalho, Gabriel Aires; Mangueira, Carlos Peixoto; Santana, Sidney Ramos; Cabral, Lucidio Anjos Formiga; Rocha, Gerd B

2012-09-11

In this study, we present some modifications in the semiempirical quantum chemistry MOPAC2009 code that accelerate single-point energy calculations (1SCF) of medium-size (up to 2500 atoms) molecular systems using GPU coprocessors and multithreaded shared-memory CPUs. Our modifications consisted of using a combination of highly optimized linear algebra libraries for both CPU (LAPACK and BLAS from Intel MKL) and GPU (MAGMA and CUBLAS) to hasten time-consuming parts of MOPAC such as the pseudodiagonalization, full diagonalization, and density matrix assembling. We have shown that it is possible to obtain large speedups just by using CPU serial linear algebra libraries in the MOPAC code. As a special case, we show a speedup of up to 14 times for a methanol simulation box containing 2400 atoms and 4800 basis functions, with even greater gains in performance when using multithreaded CPUs (2.1 times in relation to the single-threaded CPU code using linear algebra libraries) and GPUs (3.8 times). This degree of acceleration opens new perspectives for modeling larger structures which appear in inorganic chemistry (such as zeolites and MOFs), biochemistry (such as polysaccharides, small proteins, and DNA fragments), and materials science (such as nanotubes and fullerenes). In addition, we believe that this parallel (GPU-GPU) MOPAC code will make it feasible to use semiempirical methods in lengthy molecular simulations using both hybrid QM/MM and QM/QM potentials.

Toward human organ printing: Charleston Bioprinting Symposium.

PubMed

Mironov, Vladimir

2006-01-01

The First Annual Charleston Bioprinting Symposium was organized by the Bioprinting Research Center of the Medical University of South Carolina (MUSC) and convened July 21, 2006, in Charleston, South Carolina. In broad terms, bioprinting is the application of rapid prototyping technology to the biomedical field. More specifically, it is defined as the layer by layer deposition of biologically relevant material. The 2006 Symposium included four sessions: Computer-aided design and Bioprinting, Bioprinting Technologies; Hydrogel for Bioprinting and, finally, a special session devoted to ongoing research projects at the MUSC Bioprinting Research Center. The Symposium highlight was the presentation of the multidisciplinary Charleston Bioengineered Kidney Project. This symposium demonstrated that bioprinting or robotic biofabrication is one of the most exciting and fast-emerging branches in the tissue engineering field. Robotic biofabrication will eventually lead to industrial production of living human organs suitable for clinical transplantation. The symposium demonstrated that although there are still many technological challenges, organ printing is a rapidly evolving feasible technology.

Witnessing eigenstates for quantum simulation of Hamiltonian spectra

PubMed Central

Santagati, Raffaele; Wang, Jianwei; Gentile, Antonio A.; Paesani, Stefano; Wiebe, Nathan; McClean, Jarrod R.; Morley-Short, Sam; Shadbolt, Peter J.; Bonneau, Damien; Silverstone, Joshua W.; Tew, David P.; Zhou, Xiaoqi; O’Brien, Jeremy L.; Thompson, Mark G.

2018-01-01

The efficient calculation of Hamiltonian spectra, a problem often intractable on classical machines, can find application in many fields, from physics to chemistry. We introduce the concept of an “eigenstate witness” and, through it, provide a new quantum approach that combines variational methods and phase estimation to approximate eigenvalues for both ground and excited states. This protocol is experimentally verified on a programmable silicon quantum photonic chip, a mass-manufacturable platform, which embeds entangled state generation, arbitrary controlled unitary operations, and projective measurements. Both ground and excited states are experimentally found with fidelities >99%, and their eigenvalues are estimated with 32 bits of precision. We also investigate and discuss the scalability of the approach and study its performance through numerical simulations of more complex Hamiltonians. This result shows promising progress toward quantum chemistry on quantum computers. PMID:29387796

41st Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Boesiger, Edward A. (Editor)

2012-01-01

The proceedings of the 41st Aerospace Mechanisms Symposium are reported. JPL hosted the conference, which was held in Pasadena Hilton, Pasadena, California on May 16-18, 2012. Lockheed Martin Space Systems cosponsored the symposium. Technology areas covered include gimbals and positioning mechanisms, components such as hinges and motors, CubeSats, tribology, and Mars Science Laboratory mechanisms.

Condensed Matter Physics: Does Quantum Mechanics Matter?

NASA Astrophysics Data System (ADS)

Fisher, Michael E.

Herman Feshbach, the organizer of this Symposium in honor of Niels Bohr, asked me, in his original invitation, for a review of the present state of condensed matter physics, with emphasis on major unsolved problems and comments on any overlap with Bohr's ideas regarding the fundamentals of quantum mechanics. That is surely a difficult assignment and, indeed, goes well beyond what is attempted here; nevertheless, I will take the liberty of raising one issue of a philosophical or metaphysical flavor.

Proceedings of the Third Spaceborne Imaging Radar Symposium

NASA Technical Reports Server (NTRS)

1993-01-01

This publication contains summaries of the papers presented at the Third Spaceborne Imaging Radar Symposium held at the Jet Propulsion Laboratory (JPL), California Institute of Technology, in Pasadena, California, on 18-21 Jan. 1993. The purpose of the symposium was to present an overview of recent developments in the different scientific and technological fields related to spaceborne imaging radars and to present future international plans. This symposium is the third in a series of 'Spaceborne Imaging Radar' symposia held at JPL. The first symposium was held in Jan. 1983 and the second in 1986.

Perspectives on Computational Organic Chemistry

PubMed Central

Streitwieser, Andrew

2009-01-01

The author reviews how his early love for theoretical organic chemistry led to experimental research and the extended search for quantitative correlations between experiment and quantum calculations. The experimental work led to ion pair acidities of alkali-organic compounds and most recently to equilibria and reactions of lithium and cesium enolates in THF. This chemistry is now being modeled by ab initio calculations. An important consideration is the treatment of solvation in which coordination of the alkali cation with the ether solvent plays a major role. PMID:19518150

CONFERENCE NOTE: Sixth Symposium on Temperature Scheduled for March 1982

NASA Astrophysics Data System (ADS)

1981-07-01

The call for papers for the 6th Symposium on Temperature, Its Measurement and Control in Science and Industry has been issued. The Symposium is scheduled to take place in Washington, DC, USA during the week of March 14 18, 1982. Like its predecessors held in the years 1919, 1939, 1954, 1961, and 1971, the 6th Symposium will stress advances in the measurement of thermodynamic values of temperature, in temperature reference points, in temperature sensors and instruments for the control of temperature, and in the development and use of temperature scales. For the first time, an exhibit of thermometry will be a part of the Symposium. Manuscripts to be submitted for inclusion in the Symposium should be sent to the 6th Temperature Symposium Program Chairman, National Bureau of Standards, by September 15, 1981. Those papers accepted for the Symposium will be due in camera-ready form by February 15, 1982. Original papers on all of the topics listed above, as well as reviews of the past decade's progress in thermometry and temperature control, are solicited by the Symposium organizers. The Symposium arrangements and registration are in the care of the Instrument Society of America (represented on the Symposium General Committee by Mr C T Glazer, 67 Alexander Drive, PO Box 12277, Research Triangle Park, North Carolina, 27709, USA). Questions regarding the instrument exhibits should also be addressed to the ISA. The technical program for the Symposium is the responsibility of a committee headed by Dr J F Schooley, Room B-128 Physics Building, National Bureau of Standards, Washington, DC, 20234, USA. The Symposium proceedings will be published by the American Institute of Physics.

Chemistry in the News: 1998 Nobel Prizes in Chemistry and Medicine

NASA Astrophysics Data System (ADS)

Miller, Jennifer B.

1999-01-01

The Royal Swedish Academy of Sciences has awarded the 1998 Nobel Prize in Chemistry to Walter Kohn (University of California at Santa Barbara) for his development of the density-functional theory and to John A. Pople (Northwestern University at Evanston, Illinois) for his development of computational methods in quantum chemistry. The Nobel Assembly at the Karolinska Institute has awarded the 1998 Nobel Prize in Physiology or Medicine jointly to Robert F. Fuchgott (State University of New York Health Science Center at Brooklyn), Louis J. Ignarro (University of California at Los Angeles), and Ferid Murad (University of Texas Medical School at Houston) for identifying nitric oxide as a key biological signaling molecule in the cardiovascular system.

35th Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Boesiger, Edward A. (Compiler); Doty, Laura W. (Technical Monitor)

2001-01-01

The proceedings of the 35th Aerospace Mechanisms Symposium are reported. Ames Research Center hosted the conference, which was held at the Four Points Sheraton, Sunnyvale, California, on May 9-11, 2001. The symposium was sponsored by the Mechanisms Education Association. Technology areas covered included bearings and tribology; pointing, solar array, and deployment mechanisms; and other mechanisms for spacecraft and large space structures.

33rd Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Boesiger, Edward A. (Compiler); Litty, Edward C. (Compiler); Sevilla, Donald R. (Compiler)

1999-01-01

The proceedings of the 33rd Aerospace Mechanisms Symposium are reported. JPL hosted the conference, which was held at the Pasadena Conference and Exhibition Center, Pasadena, California, on May 19-21, 1999. Lockheed Martin Missiles and Space cosponsored the symposium. Technology areas covered include bearings and tribology; pointing, solar array and deployment mechanisms; orbiter/space station; and other mechanisms for spacecraft.

Consistent Quantum Theory

NASA Astrophysics Data System (ADS)

Griffiths, Robert B.

2001-11-01

Quantum mechanics is one of the most fundamental yet difficult subjects in physics. Nonrelativistic quantum theory is presented here in a clear and systematic fashion, integrating Born's probabilistic interpretation with Schrödinger dynamics. Basic quantum principles are illustrated with simple examples requiring no mathematics beyond linear algebra and elementary probability theory. The quantum measurement process is consistently analyzed using fundamental quantum principles without referring to measurement. These same principles are used to resolve several of the paradoxes that have long perplexed physicists, including the double slit and Schrödinger's cat. The consistent histories formalism used here was first introduced by the author, and extended by M. Gell-Mann, J. Hartle and R. Omnès. Essential for researchers yet accessible to advanced undergraduate students in physics, chemistry, mathematics, and computer science, this book is supplementary to standard textbooks. It will also be of interest to physicists and philosophers working on the foundations of quantum mechanics. Comprehensive account Written by one of the main figures in the field Paperback edition of successful work on philosophy of quantum mechanics

Thirty years through vanadium chemistry.

PubMed

Costa Pessoa, J

2015-06-01

The relevance of vanadium in biological systems is known for many years and vanadium-based catalysts have important industrial applications, however, till the beginning of the 80s research on vanadium chemistry and biochemistry did not receive much attention from the scientific community. The understanding of the broad bioinorganic implications resulting from the similarities between phosphate and vanadate(V) and the discovery of vanadium dependent enzymes gave rise to an enormous increase in interest in the chemistry and biological relevance of vanadium. Thereupon the last 30years corresponded to a period of enormous research effort in these fields, as well as in medicinal applications of vanadium and in the development of catalysts for use in fine-chemical synthesis, some of these inspired by enzymatic active sites. Since the 80s my group in collaboration with others made contributions, described throughout this text, namely in the understanding of the speciation of vanadium compounds in aqueous solution and in biological fluids, and to the transport of vanadium compounds in blood plasma and their uptake by cells. Several new types of vanadium compounds were also synthesized and characterized, with applications either as prospective therapeutic drugs or as homogeneous or heterogenized catalysts for the production of fine chemicals. The developments made are described also considering the international context of the evolution of the knowledge in the chemistry and bioinorganic chemistry of vanadium compounds during the last 30years. This article was compiled based on the Vanadis Award presentation at the 9th International Vanadium Symposium. Copyright © 2015 Elsevier Inc. All rights reserved.

The Second Spaceborne Imaging Radar Symposium

NASA Technical Reports Server (NTRS)

1986-01-01

Summaries of the papers presented at the Second Spaceborne Imaging Radar Symposium are presented. The purpose of the symposium was to present an overwiew of recent developments in the different scientific and technological fields related to spaceborne imaging radars and to present future international plans.

Closing remarks at the symposium in honour of Daniel Bellus. Pharmacenter, University of Basel, February 6, 2009.

PubMed

Ganter, Camille

2010-01-01

In the Closing Remarks at the Symposium on 'Frontiers in Bioorganic Chemistry' (Friday, February 6, 2009, Pharmacenter, University of Basel) in honour of Daniel Bellus, his arrival in Zürich in fall 1967 and especially his postdoctoral work at the Laboratorium für Organische Chemie at the Eidgenössische Technische Hochschule (ETH) in Zürich throughout the year 1967/68 were mentioned. In his most remarkable paper (published in 1969 in Helv. Chim. Acta), the photochemistry of the alpha,beta-unsaturated cyclohexenones O-acetyl-testosterone and 10-methy-delta1,9-octalon-(2) is described in detail. Change of solvent leads to lowering or increasing of the n,pi*- and (pi,pi*)-triplet energies, resulting in a crossing of the two energy levels. Personal remarks on Daniel Bellus and warmest thanks to him, to Profs. Beat Ernst and Bernd Giese (the organizers of the symposium) and to all the speakers concluded this most special event.

1999 Flight Mechanics Symposium

NASA Technical Reports Server (NTRS)

Lynch, John P. (Editor)

1999-01-01

This conference publication includes papers and abstracts presented at the Flight Mechanics Symposium held on May 18-20, 1999. Sponsored by the Guidance, Navigation and Control Center of Goddard Space Flight Center, this symposium featured technical papers on a wide range of issues related to orbit-attitude prediction, determination, and control; attitude sensor calibration; attitude determination error analysis; attitude dynamics; and orbit decay and maneuver strategy. Government, industry, and the academic community participated in the preparation and presentation of these papers.

EDITORIAL: Non-thermal plasma-assisted fuel conversion for green chemistry Non-thermal plasma-assisted fuel conversion for green chemistry

NASA Astrophysics Data System (ADS)

Nozaki, Tomohiro; Gutsol, Alexander

2011-07-01

This special issue is based on the symposium on Non-thermal Plasma Assisted Fuel Conversion for Green Chemistry, a part of the 240th ACS National Meeting & Exposition held in Boston, MA, USA, 22-26 August 2010. Historically, the Division of Fuel Chemistry of the American Chemical Society (ACS) has featured three plasma-related symposia since 2000, and has launched special issues in Catalysis Today on three occasions: 'Catalyst Preparation using Plasma Technologies', Fall Meeting, Washington DC, USA, 2000. Special issue in Catalysis Today 72 (3-4) with 12 peer-reviewed articles. 'Plasma Technology and Catalysis', Spring Meeting, New Orleans, LA, USA, 2003. Special issue in Catalysis Today 89 (1-2) with more than 30 peer-reviewed articles. 'Utilization of Greenhouse Gases II' (partly focused on plasma-related technologies), Spring Meeting, Anaheim, CA, USA, 2004. Special issue in Catalysis Today 98 (4) with 25 peer-reviewed articles. This time, selected presentations are published in this Journal of Physics D: Applied Physics special issue. An industrial material and energy conversion technology platform is established on thermochemical processes including various catalytic reactions. Existing industry-scale technology is already well established; nevertheless, further improvement in energy efficiency and material saving has been continuously demanded. Drastic reduction of CO2 emission is also drawing keen attention with increasing recognition of energy and environmental issues. Green chemistry is a rapidly growing research field, and frequently highlights renewable bioenergy, bioprocesses, solar photocatalysis of water splitting, and regeneration of CO2 into useful chemicals. We would also like to emphasize 'plasma catalysis' of hydrocarbon resources as an important part of the innovative next-generation green technologies. The peculiarity of non-thermal plasma is that it can generate reactive species almost independently of reaction temperature. Plasma

What History Tells Us about the Distinct Nature of Chemistry.

PubMed

Chang, Hasok

2017-11-01

Attention to the history of chemistry can help us recognise the characteristics of chemistry that have helped to maintain it as a separate scientific discipline with a unique identity. Three such features are highlighted in this paper. First, chemistry has maintained a distinct type of theoretical thinking, independent from that of physics even in the era of quantum chemistry. Second, chemical research has always been shaped by its ineliminable practical relevance and usefulness. Third, the lived experience of chemistry, spanning the laboratory, the classroom and everyday life, is distinctive in its multidimensional sensuousness. Furthermore, I argue that the combination of these three features makes chemistry an exemplary science.

77 FR 21785 - Medical Countermeasures Initiative Regulatory Science Symposium

Federal Register 2010, 2011, 2012, 2013, 2014

2012-04-11

... DEPARTMENT OF HEALTH AND HUMAN SERVICES Food and Drug Administration [Docket No. FDA-2012-N-0001] Medical Countermeasures Initiative Regulatory Science Symposium AGENCY: Food and Drug Administration, HHS...: Medical Countermeasures Initiative Regulatory Science Symposium. The symposium is intended to provide a...

Sixth BHD Symposium and First International Upstate Kidney Cancer Symposium: latest scientific and clinical discoveries.

PubMed

Bratslavsky, Gennady; Woodford, Mark R; Daneshvar, Michael; Mollapour, Mehdi

2016-03-29

The Sixth BHD Symposium and First International Upstate Kidney Cancer Symposium concluded in September 2015, in Syracuse, NY, USA. The program highlighted recent findings in a variety of areas, including drug development, therapeutics and surgical management of patients with BHD and multi-focal renal tumors, as well as multidisciplinary approaches for patients with localized, locally advanced and metastatic renal cell carcinoma.

Ab Initio-Based Predictions of Hydrocarbon Combustion Chemistry

DTIC Science & Technology

2015-07-15

There are two prime objectives of the research. One is to develop and apply efficient methods for using ab initio potential energy surfaces (PESs...31-Mar-2015 Approved for Public Release; Distribution Unlimited Final Report: Ab Initio -Based Predictions of Hydrocarbon Combustion Chemistry The...Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 hydrocarbon combustion, ab initio quantum chemistry, potential energy surfaces, chemical

Quantum-enhanced absorption refrigerators

PubMed Central

Correa, Luis A.; Palao, José P.; Alonso, Daniel; Adesso, Gerardo

2014-01-01

Thermodynamics is a branch of science blessed by an unparalleled combination of generality of scope and formal simplicity. Based on few natural assumptions together with the four laws, it sets the boundaries between possible and impossible in macroscopic aggregates of matter. This triggered groundbreaking achievements in physics, chemistry and engineering over the last two centuries. Close analogues of those fundamental laws are now being established at the level of individual quantum systems, thus placing limits on the operation of quantum-mechanical devices. Here we study quantum absorption refrigerators, which are driven by heat rather than external work. We establish thermodynamic performance bounds for these machines and investigate their quantum origin. We also show how those bounds may be pushed beyond what is classically achievable, by suitably tailoring the environmental fluctuations via quantum reservoir engineering techniques. Such superefficient quantum-enhanced cooling realises a promising step towards the technological exploitation of autonomous quantum refrigerators. PMID:24492860

Progesterone and testosterone studies by neutron scattering and nuclear magnetic resonance methods and quantum chemistry calculations

NASA Astrophysics Data System (ADS)

Szyczewski, A.; Hołderna-Natkaniec, K.; Natkaniec, I.

2004-05-01

Inelastic incoherent neutron scattering spectra of progesterone and testosterone measured at 20 and 290 K were compared with the IR spectra measured at 290 K. The Phonon Density of States spectra display well resolved peaks of low frequency internal vibration modes up to 1200 cm -1. The quantum chemistry calculations were performed by semiempirical PM3 method and by the density functional theory method with different basic sets for isolated molecule, as well as for the dimer system of testosterone. The proposed assignment of internal vibrations of normal modes enable us to conclude about the sequence of the onset of the torsion movements of the CH 3 groups. These conclusions were correlated with the results of proton molecular dynamics studies performed by NMR method. The GAUSSIAN program had been used for calculations.

Prebiotic chemistry in space; Proceedings of Symposia B1.4 and F3.3 of the COSPAR Scientific Assembly, 30th, Hamburg, Germany, July 11-21, 1994

NASA Technical Reports Server (NTRS)

1994-01-01

A two-part symposium was held concerning topics in Solar System chemistry. The first part covered the organic chemistry ofsmall bodies of the interplanetray medium. It produced papers on the evolution, spectral properties and composition of organic matter in comets, interplanetary dust and asteroids. The second part covered cryochemistry and exobiology in planetary atmospheres (gas giant planets and their satellites) and in various astronomical ices.

LHC Nobel Symposium Proceedings

NASA Astrophysics Data System (ADS)

Ekelöf, Tord

2013-12-01

In the summer of 2012, a great discovery emerged at the Large Hadron Collider (LHC) at CERN in Geneva. A plethora of new precision data had already by then been collected by the ATLAS and CMS experiments at LHC, providing further extensive support for the validity of the Standard Model of particle physics. But what now appeared was the first evidence for what was not only the last unverified prediction of the Standard Model, but also perhaps the most decisive one: the prediction made already in 1964 of a unique scalar boson required by the theory of François Englert and Peter Higgs on how fundamental particles acquire mass. At that moment in 2012, it seemed particularly appropriate to start planning a gathering of world experts in particle physics to take stock of the situation and try to answer the challenging question: what next? By May 2013, when the LHC Nobel Symposium was held at the Krusenberg Mansion outside Uppsala in Sweden, the first signs of a great discovery had already turned into fully convincing experimental evidence for the existence of a scalar boson of mass about 125 GeV, having properties compatible with the 50-year-old prediction. And in October 2013, the evidence was deemed so convincing that the Swedish Royal Academy of Sciences awarded the Nobel Prize in Physics to Englert and Higgs for their pioneering work. At the same time the search at the LHC for other particles, beyond those predicted by the Standard Model, with heavier masses up to—and in some cases beyond—1 TeV, had provided no positive result. The triumph of the Standard Model seems resounding, in particular because the mass of the discovered scalar boson is such that, when identified with the Higgs boson, the Standard Model is able to provide predictions at energies as high as the Planck mass, although at the price of accepting that the vacuum would be metastable. However, even if there were some feelings of triumph, the ambience at the LHC Nobel Symposium was more one of

30th Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Bradley, Obie H., Jr. (Compiler); Rogers, John F. (Compiler)

1996-01-01

The proceedings of the 30th Aerospace Mechanisms Symposium are reported. NASA Langley Research Center hosted the proceedings held at the Radisson Hotel in Hampton, Virginia on May 15-17, 1996, and Lockheed Martin Missiles and Space Company, Inc. co-sponsored the symposium. Technological areas covered include bearings and tribology; pointing, solar array, and deployment mechanisms; orbiter/space station; and other mechanisms for spacecraft.

STEM Symposium

NASA Image and Video Library

2012-02-28

U.S. Congresswoman Eddie Bernice Johnson (D-TX) addresses the Symposium on Supporting Underrepresented Minority Males in Science, Technology, Engineering and Mathematics (STEM), Tuesday, February 28, 2012 at NASA Headquarters in Washington. Photo Credit: (NASA/Carla Cioffi)

Majorana-Based Fermionic Quantum Computation.

PubMed

O'Brien, T E; Rożek, P; Akhmerov, A R

2018-06-01

Because Majorana zero modes store quantum information nonlocally, they are protected from noise, and have been proposed as a building block for a quantum computer. We show how to use the same protection from noise to implement universal fermionic quantum computation. Our architecture requires only two Majorana modes to encode a fermionic quantum degree of freedom, compared to alternative implementations which require a minimum of four Majorana modes for a spin quantum degree of freedom. The fermionic degrees of freedom support both unitary coupled cluster variational quantum eigensolver and quantum phase estimation algorithms, proposed for quantum chemistry simulations. Because we avoid the Jordan-Wigner transformation, our scheme has a lower overhead for implementing both of these algorithms, allowing for simulation of the Trotterized Hubbard Hamiltonian in O(1) time per unitary step. We finally demonstrate magic state distillation in our fermionic architecture, giving a universal set of topologically protected fermionic quantum gates.

Majorana-Based Fermionic Quantum Computation

NASA Astrophysics Data System (ADS)

O'Brien, T. E.; RoŻek, P.; Akhmerov, A. R.

2018-06-01

Because Majorana zero modes store quantum information nonlocally, they are protected from noise, and have been proposed as a building block for a quantum computer. We show how to use the same protection from noise to implement universal fermionic quantum computation. Our architecture requires only two Majorana modes to encode a fermionic quantum degree of freedom, compared to alternative implementations which require a minimum of four Majorana modes for a spin quantum degree of freedom. The fermionic degrees of freedom support both unitary coupled cluster variational quantum eigensolver and quantum phase estimation algorithms, proposed for quantum chemistry simulations. Because we avoid the Jordan-Wigner transformation, our scheme has a lower overhead for implementing both of these algorithms, allowing for simulation of the Trotterized Hubbard Hamiltonian in O (1 ) time per unitary step. We finally demonstrate magic state distillation in our fermionic architecture, giving a universal set of topologically protected fermionic quantum gates.

The challenge of detecting gravitational radiation is creating a new chapter in quantum electronics: Quantum nondemolition measurements

NASA Technical Reports Server (NTRS)

Braginsky, V. B.; Vorontsov, Y. I.; Thorne, K. S.

1979-01-01

Future gravitational wave antennas will be approximately 100 kilogram cylinders, whose end-to-end vibrations must be measured so accurately (10 to the -19th power centimeters) that they behave quantum mechanically. Moreover, the vibration amplitude must be measured over and over again without perturbing it (quantum nondemolition measurement). This contrasts with quantum chemistry, quantum optics, or atomic, nuclear, and elementary particle physics where measurements are usually made on an ensemble of identical objects, and care is not given to whether any single object is perturbed or destroyed by the measurement. Electronic techniques required for quantum nondemolition measurements are described as well as the theory underlying them.

Cold chemistry with cold molecules

NASA Astrophysics Data System (ADS)

Shagam, Yuval

Low temperature chemistry has been predicted to be dominated by quantum effects, such as shape resonances, where colliding particles exhibit wave-like behavior and tunnel through potential barriers. Observation of these quantum effects provides valuable insight into the microscopic mechanism that governs scattering processes. Our recent advances in the control of neutral supersonic molecular beams, namely merged beam experiments, have enabled continuous tuning of collision energies from the classical regime at room temperature down to 0.01 kelvin, where a quantum description of the dynamics is necessary. I will discuss our use of this technique to study how the dynamics change when molecules participate in collisions, demonstrating the crucial role the molecular quantum rotor plays. We have found that at low temperatures rotational state of the molecule can strongly affect collision dynamics considerably changing reaction rates, due to the different symmetries of the molecular wavefunction.

A Symposium.

ERIC Educational Resources Information Center

Rachal, John R.

2003-01-01

Uses the framework of a symposium to present an imagined discussion by historical figures about whether and how knowledge might be acquired. Discussants include Democritus, Protagoras, Heraclitus, Socrates, Jesus, Gorgias, Nietzsche, Buddha, and Kierkegaard. (Contains 40 endnotes.) (SK)

Calculating Potential Energy Curves with Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Powell, Andrew D.; Dawes, Richard

2014-06-01

Quantum Monte Carlo (QMC) is a computational technique that can be applied to the electronic Schrödinger equation for molecules. QMC methods such as Variational Monte Carlo (VMC) and Diffusion Monte Carlo (DMC) have demonstrated the capability of capturing large fractions of the correlation energy, thus suggesting their possible use for high-accuracy quantum chemistry calculations. QMC methods scale particularly well with respect to parallelization making them an attractive consideration in anticipation of next-generation computing architectures which will involve massive parallelization with millions of cores. Due to the statistical nature of the approach, in contrast to standard quantum chemistry methods, uncertainties (error-bars) are associated with each calculated energy. This study focuses on the cost, feasibility and practical application of calculating potential energy curves for small molecules with QMC methods. Trial wave functions were constructed with the multi-configurational self-consistent field (MCSCF) method from GAMESS-US.[1] The CASINO Monte Carlo quantum chemistry package [2] was used for all of the DMC calculations. An overview of our progress in this direction will be given. References: M. W. Schmidt et al. J. Comput. Chem. 14, 1347 (1993). R. J. Needs et al. J. Phys.: Condensed Matter 22, 023201 (2010).

WavePacket: A Matlab package for numerical quantum dynamics. I: Closed quantum systems and discrete variable representations

NASA Astrophysics Data System (ADS)

Schmidt, Burkhard; Lorenz, Ulf

2017-04-01

WavePacket is an open-source program package for the numerical simulation of quantum-mechanical dynamics. It can be used to solve time-independent or time-dependent linear Schrödinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows to simulate molecular quantum dynamics beyond the Born-Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry. The graphical capabilities allow visualization of quantum dynamics 'on the fly', including Wigner phase space representations. Being easy to use and highly versatile, WavePacket is well suited for the teaching of quantum mechanics as well as for research projects in atomic, molecular and optical physics or in physical or theoretical chemistry. The present Part I deals with the description of closed quantum systems in terms of Schrödinger equations. The emphasis is on discrete variable representations for spatial discretization as well as various techniques for temporal discretization. The upcoming Part II will focus on open quantum systems and dimension reduction; it also describes the codes for optimal control of quantum dynamics. The present work introduces the MATLAB version of WavePacket 5.2.1 which is hosted at the Sourceforge platform, where extensive Wiki-documentation as well as worked-out demonstration examples can be found.

Space 2000 Symposium

NASA Technical Reports Server (NTRS)

1999-01-01

The purpose of the Space 2000 Symposium is to present the creativity and achievements of key figures of the 20th century. It offers a retrospective discussion on space exploration. It considers the future of the enterprise, and the legacy that will be left for future generations. The symposium includes panel discussions, smaller session meetings with some panelists, exhibits, and displays. The first session entitled "From Science Fiction to Science Facts" commences after a brief overview of the symposium. The panel discussions include talks on space exploration over many decades, and the missions of the millennium to search for life on Mars. The second session, "Risks and Rewards of Human Space Exploration," focuses on the training and health risks that astronauts face on their exploratory mission to space. Session three, "Messages and Messengers Informing and Inspire Space Exploration and the Public," focuses on the use of TV medium by educators and actors to inform and inspire a wide variety of audiences with adventures of space exploration. Session four, "The Legacy of Carl Sagan," discusses the influences made by Sagan to scientific research and the general public. In session five, "Space Exploration for a new Generation," two student speakers and the NASA Administrator Daniel S. Goldin address the group. Session six, "Destiny or Delusion? -- Humankind's Place in the Cosmos," ends the symposium with issues of space exploration and some thought provoking questions. Some of these issues and questions are: what will be the societal implications if we discover the origin of the universe, stars, or life; what will be the impact if scientists find clear evidence of life outside the domains of the Earth; should there be limits to what humans can or should learn; and what visionary steps should space-faring people take now for future generations.

2001 Flight Mechanics Symposium

NASA Technical Reports Server (NTRS)

Lynch, John P. (Editor)

2001-01-01

This conference publication includes papers and abstracts presented at the Flight Mechanics Symposium held on June 19-21, 2001. Sponsored by the Guidance, Navigation and Control Center of Goddard Space Flight Center, this symposium featured technical papers on a wide range of issues related to attitude/orbit determination, prediction and control; attitude simulation; attitude sensor calibration; theoretical foundation of attitude computation; dynamics model improvements; autonomous navigation; constellation design and formation flying; estimation theory and computational techniques; Earth environment mission analysis and design; and, spacecraft re-entry mission design and operations.

STEM Symposium

NASA Image and Video Library

2012-02-28

Woodrow Whitlow, NASA Associate Administrator, Mission Support Directorate, gives opening remarks at the Symposium on Supporting Underrepresented Minority Males in Science, Technology, Engineering and Mathematics (STEM), Tuesday, February 28, 2012 at NASA Headquarters in Washington. Photo Credit: (NASA/Carla Cioffi)

The 1986 Get Away Special Experimenter's Symposium

NASA Technical Reports Server (NTRS)

Thomas, Lawrence R. (Editor); Mosier, Frances L. (Editor)

1987-01-01

The 1986 Get Away Special (GAS) Experimenter's Symposium will provide a formal opportunity for GAS Experimenter's to share the results of their projects. The focus of this symposium is on payloads that will be flown in the future.

Extending Halogen-based Medicinal Chemistry to Proteins

PubMed Central

El Hage, Krystel; Pandyarajan, Vijay; Phillips, Nelson B.; Smith, Brian J.; Menting, John G.; Whittaker, Jonathan; Lawrence, Michael C.; Meuwly, Markus; Weiss, Michael A.

2016-01-01

Insulin, a protein critical for metabolic homeostasis, provides a classical model for protein design with application to human health. Recent efforts to improve its pharmaceutical formulation demonstrated that iodination of a conserved tyrosine (TyrB26) enhances key properties of a rapid-acting clinical analog. Moreover, the broad utility of halogens in medicinal chemistry has motivated the use of hybrid quantum- and molecular-mechanical methods to study proteins. Here, we (i) undertook quantitative atomistic simulations of 3-[iodo-TyrB26]insulin to predict its structural features, and (ii) tested these predictions by X-ray crystallography. Using an electrostatic model of the modified aromatic ring based on quantum chemistry, the calculations suggested that the analog, as a dimer and hexamer, exhibits subtle differences in aromatic-aromatic interactions at the dimer interface. Aromatic rings (TyrB16, PheB24, PheB25, 3-I-TyrB26, and their symmetry-related mates) at this interface adjust to enable packing of the hydrophobic iodine atoms within the core of each monomer. Strikingly, these features were observed in the crystal structure of a 3-[iodo-TyrB26]insulin analog (determined as an R6 zinc hexamer). Given that residues B24–B30 detach from the core on receptor binding, the environment of 3-I-TyrB26 in a receptor complex must differ from that in the free hormone. Based on the recent structure of a “micro-receptor” complex, we predict that 3-I-TyrB26 engages the receptor via directional halogen bonding and halogen-directed hydrogen bonding as follows: favorable electrostatic interactions exploiting, respectively, the halogen's electron-deficient σ-hole and electronegative equatorial band. Inspired by quantum chemistry and molecular dynamics, such “halogen engineering” promises to extend principles of medicinal chemistry to proteins. PMID:27875310

Impact of Surface Functionalization on the Quantum Coherence of Nitrogen-Vacancy Centers in Nanodiamonds.

PubMed

Ryan, Robert G; Stacey, Alastair; O'Donnell, Kane M; Ohshima, Takeshi; Johnson, Brett C; Hollenberg, Lloyd C L; Mulvaney, Paul; Simpson, David A

2018-04-18

Nanoscale quantum probes such as the nitrogen-vacancy (NV) center in diamonds have demonstrated remarkable sensing capabilities over the past decade as control over fabrication and manipulation of these systems has evolved. The biocompatibility and rich surface chemistry of diamonds has added to the utility of these probes but, as the size of these nanoscale systems is reduced, the surface chemistry of diamond begins to impact the quantum properties of the NV center. In this work, we systematically study the effect of the diamond surface chemistry on the quantum coherence of the NV center in nanodiamonds (NDs) 50 nm in size. Our results show that a borane-reduced diamond surface can on average double the spin relaxation time of individual NV centers in nanodiamonds when compared to thermally oxidized surfaces. Using a combination of infrared and X-ray absorption spectroscopy techniques, we correlate the changes in quantum relaxation rates with the conversion of sp 2 carbon to C-O and C-H bonds on the diamond surface. These findings implicate double-bonded carbon species as a dominant source of spin noise for near surface NV centers. The link between the surface chemistry and quantum coherence indicates that through tailored engineering of the surface, the quantum properties and magnetic sensitivity of these nanoscale systems may approach that observed in bulk diamond.

PREFACE: International Symposium on Materials Science and Innovation for Sustainable Society - Eco-Materials and Eco-Innovation for Global Sustainability - The 21st Iketani Conference 2011

NASA Astrophysics Data System (ADS)

Takahashi, Yasuo

2012-08-01

Conference logo The 21st century has been called the century of environmental revolution. Green innovations and environmentally friendly production systems based on physics, chemistry, materials science, and electronic engineering will be indispensable for ensuring renewable energy and establishing a sustainable society. In particular, production design, materials processing, and fabrication technologies such as welding and joining will be very important components of such green innovations. For these reasons, the International Symposium on Materials Science and Innovation for Sustainable Society - eco-materials and eco-innovation for global sustainability - (ECO-MATES 2011) was organized by the Joining and Welding Research Institute (JWRI) and the Center of Environmental Innovation Design for Sustainability (CEIDS), Osaka University. ECO-MATES 2011 was held at Hotel Hankyu Expo Park, Osaka, Japan from 28-30 November 2011. 435 participants from 20 countries around the world attended the symposium. 149 oral presentations including 60 invited talks and 160 posters were presented at the symposium to discuss the latest research and developments in green innovations in relation to environmental issues. The topics of the symposium covered all environmentally related fields including renewable energy, energy-materials, environment and resources, waste and biomass, power electronics, semiconductor, rare-earth metals, functional materials, organic electronics materials, electronics packaging, smart processing, joining and welding, eco-efficient processes, and green applied physics and chemistry. Therefore, 55 full papers concerning green innovations and environmentally benign production were selected and approved by the editorial board and the program committee of ECO-MATES 2011. All papers were accepted through peer review processes. I believe that all the papers have many informative contents. On behalf of the steering committee of the symposium, I would like to express

Fermilab | Tevatron | Tevatron Symposium | Organizing Committee

Science.gov Websites

Book Newsroom Newsroom News and features Press releases Photo gallery Fact sheets and brochures Media media Video of shutdown event Guest book Tevatron Impact June 11, 2012 About the symposium Symposium , Legal Use of Cookies Quick Links Home Contact Phone Book Fermilab at Work For Industry Jobs Interact

Hybrid quantum and molecular mechanics embedded cluster models for chemistry on silicon and silicon carbide surfaces

NASA Astrophysics Data System (ADS)

Shoemaker, James Richard

Fabrication of silicon carbide (SiC) semiconductor devices are of interest for aerospace applications because of their high-temperature tolerance. Growth of an insulating SiO2 layer on SiC by oxidation is a poorly understood process, and sometimes produces interface defects that degrade device performance. Accurate theoretical models of surface chemistry, using quantum mechanics (QM), do not exist because of the huge computational cost of solving Schrodinger's equation for a molecular cluster large enough to represent a surface. Molecular mechanics (MM), which describes a molecule as a collection of atoms interacting through classical potentials, is a fast computational method, good at predicting molecular structure, but cannot accurately model chemical reactions. A new hybrid QM/MM computational method for surface chemistry was developed and applied to silicon and SiC surfaces. The addition of MM steric constraints was shown to have a large effect on the energetics of O atom adsorption on SiC. Adsorption of O atoms on Si-terminated SiC(111) favors above surface sites, in contrast to Si(111), but favors subsurface adsorption sites on C- terminated SiC(111). This difference, and the energetics of C atom etching via CO2 desorption, can explain the observed poor performance of SiC devices in which insulating layers were grown on C-terminated surfaces.

STEM Symposium

NASA Image and Video Library

2012-02-28

Carl Wieman, Associate Director, Office of Science and Technology Policy, The White House, speaks at the Symposium on Supporting Underrepresented Minority Males in Science, Technology, Engineering and Mathematics (STEM), Tuesday, February 28, 2012 at NASA Headquarters in Washington. Photo Credit: (NASA/Carla Cioffi)

STEM Symposium

NASA Image and Video Library

2012-02-28

Leland Melvin, Associate Administrator, Office of Education and former astronaut, gives opening remarks at the Symposium on Supporting Underrepresented Minority Males in Science, Technology, Engineering and Mathematics (STEM), Tuesday, February 28, 2012 at NASA Headquarters in Washington. Photo Credit: (NASA/Carla Cioffi)

Elucidating Reaction Mechanisms on Quantum Computers

NASA Astrophysics Data System (ADS)

Wiebe, Nathan; Reiher, Markus; Svore, Krysta; Wecker, Dave; Troyer, Matthias

We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical-computer simulations for such problems, to significantly increase their accuracy and enable hitherto intractable simulations. Detailed resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. This demonstrates that quantum computers will realistically be able to tackle important problems in chemistry that are both scientifically and economically significant.

Compression selective solid-state chemistry

NASA Astrophysics Data System (ADS)

Hu, Anguang

Compression selective solid-state chemistry refers to mechanically induced selective reactions of solids under thermomechanical extreme conditions. Advanced quantum solid-state chemistry simulations, based on density functional theory with localized basis functions, were performed to provide a remarkable insight into bonding pathways of high-pressure chemical reactions in all agreement with experiments. These pathways clearly demonstrate reaction mechanisms in unprecedented structural details, showing not only the chemical identity of reactive intermediates but also how atoms move along the reaction coordinate associated with a specific vibrational mode, directed by induced chemical stress occurred during bond breaking and forming. It indicates that chemical bonds in solids can break and form precisely under compression as we wish. This can be realized through strongly coupling of mechanical work to an initiation vibrational mode when all other modes can be suppressed under compression, resulting in ultrafast reactions to take place isothermally in a few femtoseconds. Thermodynamically, such reactions correspond to an entropy minimum process on an isotherm where the compression can force thermal expansion coefficient equal to zero. Combining a significantly brief reaction process with specific mode selectivity, both statistical laws and quantum uncertainty principle can be bypassed to precisely break chemical bonds, establishing fundamental principles of compression selective solid-state chemistry. Naturally this leads to understand the ''alchemy'' to purify, grow, and perfect certain materials such as emerging novel disruptive energetics.

Ab Initio Studies of Stratospheric Ozone Depletion Chemistry

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Head-Gordon, Martin; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

An overview of the current understanding of ozone depletion chemistry, particularly with regards the formation of the so-called Antarctic ozone hole, will be presented together with an outline as to how ab initio quantum chemistry can be used to further our understanding of stratospheric chemistry. The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results will be shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

First Annual Symposium. Volume 1: Plenary Session

NASA Technical Reports Server (NTRS)

1989-01-01

Presentations from the symposium are presented. The progress of the Center for Space Construction is reviewed to promote technology transfer from the University of Colorado at Boulder to the national aerospace community. This symposium was heavily weighted toward plans and methodology.

Spectroscopy and Chemistry of Cold Molecules

NASA Astrophysics Data System (ADS)

Momose, Takamasa

2012-06-01

Molecules at low temperatures are expected to behave quite differently from those at high temperatures because pronounced quantum effects emerge from thermal averages. Even at 10 K, a significant enhancement of reaction cross section is expected due to tunneling and resonance effects. Chemistry at this temperature is very important in order to understand chemical reactions in interstellar molecular clouds. At temperatures lower than 1 K, collisions and intermolecular interactions become qualitatively different from those at high temperatures because of the large thermal de Broglie wavelength of molecules. Collisions at these temperatures must be treated as the interference of molecular matter waves, but not as hard sphere collisions. A Bose-Einstein condensate is a significant state of matter as a result of coherent matter wave interaction. Especially, dense para-H_2 molecules are predicted to become a condensate even around 1 K. A convenient method to investigate molecules around 1 K is to dope molecules in cold matrices. Among various matrices, quantum hosts such as solid para-H_2 and superfluid He nano-droplets have been proven to be an excellent host for high-resolution spectroscopy. Rovibrational motion of molecules in these quantum hosts is well quantized on account of the weak interactions and the softness of quantum environment. The linewidths of infrared spectra of molecules in the quantum hosts are extremely narrow compared with those in other matrices. The sharp linewidths allow us to resolve fine spectral structures originated in subtle interactions between guest and host molecules. In this talk, I will describe how the splitting and lineshape of high-resolution spectra of molecules in quantum hosts give us new information on the static and dynamical interactions of molecules in quantum medium. The topics include dynamical response of superfluid environment upon rotational excitation, and possible superfluid phase of para-H_2 clusters. I will also

Old Wine in New Bottles: Quantum Theory in Historical Perspective.

ERIC Educational Resources Information Center

Bent, Henry A.

1984-01-01

Discusses similarities between chemistry and three central concepts of quantum physics: (1) stationary states; (2) wave functions; and (3) complementarity. Based on these and other similarities, it is indicated that quantum physics is a chemical physics. (JN)

The 21st Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

1987-01-01

During the symposium technical topics addressed included deployable structures, electromagnetic devices, tribology, actuators, latching devices, positioning mechanisms, robotic manipulators, and automated mechanisms synthesis. A summary of the 20th Aerospace Mechanisms Symposium panel discussions is included as an appendix. However, panel discussions on robotics for space and large space structures which were held are not presented herein.

Summary of the forest recreation symposium

Treesearch

Northeastern Forest Experiment Station

1972-01-01

Those who attended the Forest Recreation Symposium held 12-14 Octoher 1971 at Syracuse, New York, heard 26 papers about various aspects of forest recreation. Those papers have already been printed, in Proceedings made available at the Symposium, and also available upon request from the Northeastern Forest Experiment Station, 6816 Market Street, Upper Darby, Pa. 19082...

The 1992 Shuttle Small Payloads Symposium

NASA Technical Reports Server (NTRS)

Thomas, Lawrence R. (Editor); Mosier, Frances L. (Editor)

1992-01-01

The 1992 Shuttle Small Payloads Symposium is a continuation of the Get Away Special Symposium convened from 1984 through 1988, and is proposed to continue as an annual conference. The focus of this conference is to educate potential Space Shuttle Payload Bay users as to the types of carrier systems provided and for current users to share experiment concepts.

Assessing Advanced High School and Undergraduate Students' Thinking Skills: The Chemistry--From the Nanoscale to Microelectronics Module

ERIC Educational Resources Information Center

Dori, Yehudit Judy; Dangur, Vered; Avargil, Shirly; Peskin, Uri

2014-01-01

Chemistry students in Israel have two options for studying chemistry: basic or honors (advanced placement). For instruction in high school honors chemistry courses, we developed a module focusing on abstract topics in quantum mechanics: Chemistry--From the Nanoscale to Microelectronics. The module adopts a visual-conceptual approach, which…

Picture this: The value of multiple visual representations for student learning of quantum concepts in general chemistry

NASA Astrophysics Data System (ADS)

Allen, Emily Christine

Mental models for scientific learning are often defined as, "cognitive tools situated between experiments and theories" (Duschl & Grandy, 2012). In learning, these cognitive tools are used to not only take in new information, but to help problem solve in new contexts. Nancy Nersessian (2008) describes a mental model as being "[loosely] characterized as a representation of a system with interactive parts with representations of those interactions. Models can be qualitative, quantitative, and/or simulative (mental, physical, computational)" (p. 63). If conceptual parts used by the students in science education are inaccurate, then the resulting model will not be useful. Students in college general chemistry courses are presented with multiple abstract topics and often struggle to fit these parts into complete models. This is especially true for topics that are founded on quantum concepts, such as atomic structure and molecular bonding taught in college general chemistry. The objectives of this study were focused on how students use visual tools introduced during instruction to reason with atomic and molecular structure, what misconceptions may be associated with these visual tools, and how visual modeling skills may be taught to support students' use of visual tools for reasoning. The research questions for this study follow from Gilbert's (2008) theory that experts use multiple representations when reasoning and modeling a system, and Kozma and Russell's (2005) theory of representational competence levels. This study finds that as students developed greater command of their understanding of abstract quantum concepts, they spontaneously provided additional representations to describe their more sophisticated models of atomic and molecular structure during interviews. This suggests that when visual modeling with multiple representations is taught, along with the limitations of the representations, it can assist students in the development of models for reasoning about

Multidisciplinary Perspectives on Musicality: The Seashore Symposium.

ERIC Educational Resources Information Center

Coffman, Don D.

1999-01-01

Contains the published proceedings of "Multidisciplinary Perspectives on Musicality: The Seashore Symposium," held at the University of Iowa on October 16-18, 1997. Provides an overview of the symposium, identifying speakers' contributions to particular themes, and includes abstracts from 35 speakers. (CMK)

Symposium: Assessment

ERIC Educational Resources Information Center

Anson, Chris M.; Perelman, Les; Poe, Mya; Sommers, Nancy

2008-01-01

This article presents four symposium papers on assessment. It includes: (1) "Closed Systems and Standardized Writing Tests" (Chris M. Anson); (2) "Information Illiteracy and Mass Market Writing Assessments" (Les Perelman); (3) "Genre, Testing, and the Constructed Realities of Student Achievement" (Mya Poe); and (4)…

Laser induced damage in optical materials: twelfth ASTM symposium.

PubMed

Bennett, H E; Glass, A J; Guenther, A H; Newnam, B

1981-09-01

The twelfth annual Symposium on Optical Materials for High Power Lasers (Boulder Damage Symposium) was held at the National Bureau of Standards in Boulder, Colorado, 30 Sept.-l Oct., 1980. The symposium was held under the auspices of ASTM Committee F-l, Subcommittee on Laser Standards, with the joint sponsorship of NBS, the Defense Advanced Research Projects Agency, the Department of Energy, the Office of Naval Research, and the Air Force Office of Scientific research. Over 150 scientists attended the symposium, including representatives of the United Kingdom, France, Japan, and West Germany. The symposium was divided into sessions concerning materials and measurements, mirrors and surfaces, thin films, and finally fundamental mechanisms. As in previous years, the emphasis of the papers presented at the symposium was directed toward new frontiers and new developments. Particular emphasis was given to materials for high power systems. The wavelength range of prime interest was from 10.6 microm to the UV region. Highlights included surface characterization, thin film-substrate boundaries, and advances in fundamental laser-matter threshold interactions and mechanisms. The scaling of damage thresholds with pulse duration, focal area, and wavelength was discussed in detail. Harold E. Bennett of the Naval Weapons Center, Alexander J. Glass of the Lawrence Livermore National Laboratory, Arthur H. Guenther of the Air Force Weapons Laboratory, and Brian E. Newnam of the Los Alamos National Laboratory were cochairmen of the symposium. The thirteenth annual symposium is scheduled for 17-18 Nov. 1981 at the National Bureau of Standards, Boulder, Colorado.

An Introduction to Quantum Theory

NASA Astrophysics Data System (ADS)

Greensite, Jeff

2017-02-01

Written in a lucid and engaging style, the author takes readers from an overview of classical mechanics and the historical development of quantum theory through to advanced topics. The mathematical aspects of quantum theory necessary for a firm grasp of the subject are developed in the early chapters, but an effort is made to motivate that formalism on physical grounds. Including animated figures and their respective Mathematica® codes, this book provides a complete and comprehensive text for students in physics, maths, chemistry and engineering needing an accessible introduction to quantum mechanics. Supplementary Mathematica codes available within Book Information

Elucidating reaction mechanisms on quantum computers.

PubMed

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M; Wecker, Dave; Troyer, Matthias

2017-07-18

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

Elucidating reaction mechanisms on quantum computers

PubMed Central

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-01-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011

Elucidating reaction mechanisms on quantum computers

NASA Astrophysics Data System (ADS)

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-07-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

Compressed Sensing for Chemistry

NASA Astrophysics Data System (ADS)

Sanders, Jacob Nathan

Many chemical applications, from spectroscopy to quantum chemistry, involve measuring or computing a large amount of data, and then compressing this data to retain the most chemically-relevant information. In contrast, compressed sensing is an emergent technique that makes it possible to measure or compute an amount of data that is roughly proportional to its information content. In particular, compressed sensing enables the recovery of a sparse quantity of information from significantly undersampled data by solving an ℓ 1-optimization problem. This thesis represents the application of compressed sensing to problems in chemistry. The first half of this thesis is about spectroscopy. Compressed sensing is used to accelerate the computation of vibrational and electronic spectra from real-time time-dependent density functional theory simulations. Using compressed sensing as a drop-in replacement for the discrete Fourier transform, well-resolved frequency spectra are obtained at one-fifth the typical simulation time and computational cost. The technique is generalized to multiple dimensions and applied to two-dimensional absorption spectroscopy using experimental data collected on atomic rubidium vapor. Finally, a related technique known as super-resolution is applied to open quantum systems to obtain realistic models of a protein environment, in the form of atomistic spectral densities, at lower computational cost. The second half of this thesis deals with matrices in quantum chemistry. It presents a new use of compressed sensing for more efficient matrix recovery whenever the calculation of individual matrix elements is the computational bottleneck. The technique is applied to the computation of the second-derivative Hessian matrices in electronic structure calculations to obtain the vibrational modes and frequencies of molecules. When applied to anthracene, this technique results in a threefold speed-up, with greater speed-ups possible for larger molecules. The

Proceedings of the 5th Symposium on applied surface analysis

NASA Astrophysics Data System (ADS)

Grant, J. T.

1984-04-01

The 5th Symposium on Applied Surface Analysis was held at the University of Dayton, 8-10 June 1983. This Symposium was held to meet a need, namely to show the transition between basic surface science research and applications of this research to areas of Department of Defense interest. Areas receiving special attention at this Symposium were chemical bonding and reactions at metal-semiconductors interfaces, surface analysis and the tribological processes of ion implanted materials, microbeam analysis and laser ionization of sputtered neutrals. Other topics discussed included adsorption, adhesion, corrosion, wear and thin films. Approximately 110 scientists active in the field of surface analysis participated in the Symposium. Four scientists presented invited papers at the Symposium. There were 29 contributed presentations. The proceedings of the Symposium are being published in a special issue of the journal, Applications of Surface Science, by North-Holland Publishing Company.

DOE pushes for useful quantum computing

NASA Astrophysics Data System (ADS)

Cho, Adrian

2018-01-01

The U.S. Department of Energy (DOE) is joining the quest to develop quantum computers, devices that would exploit quantum mechanics to crack problems that overwhelm conventional computers. The initiative comes as Google and other companies race to build a quantum computer that can demonstrate "quantum supremacy" by beating classical computers on a test problem. But reaching that milestone will not mean practical uses are at hand, and the new $40 million DOE effort is intended to spur the development of useful quantum computing algorithms for its work in chemistry, materials science, nuclear physics, and particle physics. With the resources at its 17 national laboratories, DOE could play a key role in developing the machines, researchers say, although finding problems with which quantum computers can help isn't so easy.

Opening Talk: Opening Talk

NASA Astrophysics Data System (ADS)

Doebner, H.-D.

2008-02-01

Ladies and Gentlemen Dear Friends and Colleagues I welcome you at the 5th International Symposium `Quantum Theory and Symmetries, QTS5' in Valladolid as Chairman of the Conference Board of this biannual series. The aim of the series is to arrange an international meeting place for scientists working in theoretical and mathematical physics, in mathematics, in mathematical biology and chemistry and in other sciences for the presentation and discussion of recent developments in connection with quantum physics and chemistry, material science and related further fields, like life sciences and engineering, which are based on mathematical methods which can be applied to model and to understand microphysical and other systems through inherent symmetries in their widest sense. These systems include, e.g., foundations and extensions of quantum theory; quantum probability; quantum optics and quantum information; the description of nonrelativistic, finite dimensional and chaotic systems; quantum field theory, particle physics, string theory and quantum gravity. Symmetries in their widest sense describe properties of a system which could be modelled, e.g., through geometry, group theory, topology, algebras, differential geometry, noncommutative geometry, functional analysis and approximation methods; numerical evaluation techniques are necessary to connect such symmetries with experimental results. If you ask for a more detailed characterisation of this notion a hand waving indirect answer is: Collect titles and contents of the contributions of the proceedings of QTS4 and get a characterisation through semantic closure. Quantum theory and its Symmetries was and is a diversified and rapidly growing field. The number of and the types of systems with an internal symmetry and the corresponding mathematical models develop fast. This is reflected in the content of the five former international symposia of this series: The first symposium, QTS1-1999, was organized in Goslar (Germany

Laser-induced damage in optical materials: sixteenth ASTM symposium.

PubMed

Bennett, H E; Guenther, A H; Milam, D; Newnam, B E

1987-03-01

The Sixteenth Annual Symposium on Optical Materials for High Power Lasers (Boulder Damage Symposium) was held at the National Bureau of Standards in Boulder, CO, 15-17 Oct. 1984. The Symposium was held under the auspices of ASTM Committee F-1, Subcommittee on Laser Standards, with the joint sponsorship of NBS, the Defense Advanced Research Project Agency, the Department of Energy, the Office of Naval Research, and the Air Force Office of Scientific Research. Approximately 180 scientists attended the Symposium, including representatives from England, France, The Netherlands, Scotland, and West Germany. The Symposium was divided into sessions concerning Materials and Measurements, Mirrors and Surfaces, Thin Films, and Fundamental Mechanisms. As in previous years, the emphasis of the papers presented at the Symposium was directed toward new frontiers and new developments. Particular emphasis was given to materials for high-power apparatus. The wavelength range of prime interest was from 10.6,microm to the UV region. Highlights included surface characterization, thin-film-substrate boundaries, and advances in fundamental laser-matter threshold interactions and mechanisms. Harold E. Bennett of the U.S. Naval Weapons Center, Arthur H. Guenther of the U.S. Air Force Weapons Laboratory, David Milam of the Lawrence Livermore National Laboratory, and Brian E. Newnam of the Los Alamos National Laboratory were cochairmen of the Symposium.

STEM Symposium

NASA Image and Video Library

2012-02-28

Christine Keller, Director of Research, APLU (Association of Public and Land-grant Universities) presents STEM initiative report findings at the Symposium on Supporting Underrepresented Minority Males in Science, Technology, Engineering and Mathematics (STEM), Tuesday, February 28, 2012 at NASA Headquarters in Washington. Photo Credit: (NASA/Carla Cioffi)

8th International Symposium on Quantum Theory and Symmetries (QTS8)

NASA Astrophysics Data System (ADS)

Bijker, Roelof; Krötzsch, Guillermo; Rosas-Ortiz, Óscar; Wolf, Kurt Bernardo

2014-05-01

The Quantum Theory and Symmetries (QTS) international symposia are periodic biannual meetings of the mathematical physics community with special interest in the methods of group theory in their many incarnations, particularly in the symmetries that arise in quantum systems. The QTSs alternate with the International Colloquia on Group Theoretical Methods in Physics since 1999, when Professor Heinz-Dietrich Doebner organized the first one in Goslar, Germany. Subsequent symposia were held in Krakóow, Poland (2001), Cincinnati, USA (2003), Varna, Bulgaria (2005), Valladolid, Spain (2007), Lexington, USA (2009), and Praha, Czech Republic (2011); the eighth QTS was awarded to Mexico (2013), and the next one (2015) will take place in Yerevan, Armenia. Conference photograph Further details, including committees and members, are available in the PDF

A quantum–quantum Metropolis algorithm

PubMed Central

Yung, Man-Hong; Aspuru-Guzik, Alán

2012-01-01

The classical Metropolis sampling method is a cornerstone of many statistical modeling applications that range from physics, chemistry, and biology to economics. This method is particularly suitable for sampling the thermal distributions of classical systems. The challenge of extending this method to the simulation of arbitrary quantum systems is that, in general, eigenstates of quantum Hamiltonians cannot be obtained efficiently with a classical computer. However, this challenge can be overcome by quantum computers. Here, we present a quantum algorithm which fully generalizes the classical Metropolis algorithm to the quantum domain. The meaning of quantum generalization is twofold: The proposed algorithm is not only applicable to both classical and quantum systems, but also offers a quantum speedup relative to the classical counterpart. Furthermore, unlike the classical method of quantum Monte Carlo, this quantum algorithm does not suffer from the negative-sign problem associated with fermionic systems. Applications of this algorithm include the study of low-temperature properties of quantum systems, such as the Hubbard model, and preparing the thermal states of sizable molecules to simulate, for example, chemical reactions at an arbitrary temperature. PMID:22215584

Laser induced damage in optical materials: 8th ASTM symposium.

PubMed

Glass, A J; Guenther, A H

1977-05-01

The Eighth Annual Symposium on Optical Materials for High Power Lasers (Boulder Damage Symposium) was hosted by the National Bureau of Standards in Boulder, Colorado, from 13 to 15 July 1976. The Symposium was held under the auspices of ASTM Committee F-1, Subcommittee on Laser Standards, with the joint sponsorship of NBS, the Defense Advanced Research Project Agency, the Energy Research and Development Administration, and the Office of Naval Research. About 160 scientists attended the Symposium, including representatives of the United Kingdom, France, Canada, and Brazil. The Symposium was divided into five half-day sessions concerning Bulk Material Properties and Thermal Behavior, Mirrors and Surfaces, Thin Film Properties, Thin Film Damage, and Scaling Laws and Fundamental Mechanisms. As in previous years, the emphasis of the papers presented at the Symposium was directed toward new frontiers and new developments. Particular emphasis was given to new materials for use at 10.6 microm in mirror substrates, windo s, and coatings. New techniques in film deposition and advances in diamond-turning of optics were described. The scaling of damage thresholds with pulse duration, focal area, and wavelength were discussed. Alexander J. Glass of Lawrence Livermore Laboratory and Arthur H. Guenther of the Air Force Weapons Laboratory were co-chairpersons of the Symposium. The Ninth Annual Symposium is scheduled for 4-6 October 1977 at the National Bureau of Standards, Boulder, Colorado.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

NASA Astrophysics Data System (ADS)

Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; Behn, Andrew; Deng, Jia; Feng, Xintian; Ghosh, Debashree; Goldey, Matthew; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Khaliullin, Rustam Z.; Kuś, Tomasz; Landau, Arie; Liu, Jie; Proynov, Emil I.; Rhee, Young Min; Richard, Ryan M.; Rohrdanz, Mary A.; Steele, Ryan P.; Sundstrom, Eric J.; Woodcock, H. Lee, III; Zimmerman, Paul M.; Zuev, Dmitry; Albrecht, Ben; Alguire, Ethan; Austin, Brian; Beran, Gregory J. O.; Bernard, Yves A.; Berquist, Eric; Brandhorst, Kai; Bravaya, Ksenia B.; Brown, Shawn T.; Casanova, David; Chang, Chun-Min; Chen, Yunqing; Chien, Siu Hung; Closser, Kristina D.; Crittenden, Deborah L.; Diedenhofen, Michael; DiStasio, Robert A., Jr.; Do, Hainam; Dutoi, Anthony D.; Edgar, Richard G.; Fatehi, Shervin; Fusti-Molnar, Laszlo; Ghysels, An; Golubeva-Zadorozhnaya, Anna; Gomes, Joseph; Hanson-Heine, Magnus W. D.; Harbach, Philipp H. P.; Hauser, Andreas W.; Hohenstein, Edward G.; Holden, Zachary C.; Jagau, Thomas-C.; Ji, Hyunjun; Kaduk, Benjamin; Khistyaev, Kirill; Kim, Jaehoon; Kim, Jihan; King, Rollin A.; Klunzinger, Phil; Kosenkov, Dmytro; Kowalczyk, Tim; Krauter, Caroline M.; Lao, Ka Un; Laurent, Adèle D.; Lawler, Keith V.; Levchenko, Sergey V.; Lin, Ching Yeh; Liu, Fenglai; Livshits, Ester; Lochan, Rohini C.; Luenser, Arne; Manohar, Prashant; Manzer, Samuel F.; Mao, Shan-Ping; Mardirossian, Narbe; Marenich, Aleksandr V.; Maurer, Simon A.; Mayhall, Nicholas J.; Neuscamman, Eric; Oana, C. Melania; Olivares-Amaya, Roberto; O'Neill, Darragh P.; Parkhill, John A.; Perrine, Trilisa M.; Peverati, Roberto; Prociuk, Alexander; Rehn, Dirk R.; Rosta, Edina; Russ, Nicholas J.; Sharada, Shaama M.; Sharma, Sandeep; Small, David W.; Sodt, Alexander; Stein, Tamar; Stück, David; Su, Yu-Chuan; Thom, Alex J. W.; Tsuchimochi, Takashi; Vanovschi, Vitalii; Vogt, Leslie; Vydrov, Oleg; Wang, Tao; Watson, Mark A.; Wenzel, Jan; White, Alec; Williams, Christopher F.; Yang, Jun; Yeganeh, Sina; Yost, Shane R.; You, Zhi-Qiang; Zhang, Igor Ying; Zhang, Xing; Zhao, Yan; Brooks, Bernard R.; Chan, Garnet K. L.; Chipman, Daniel M.; Cramer, Christopher J.; Goddard, William A., III; Gordon, Mark S.; Hehre, Warren J.; Klamt, Andreas; Schaefer, Henry F., III; Schmidt, Michael W.; Sherrill, C. David; Truhlar, Donald G.; Warshel, Arieh; Xu, Xin; Aspuru-Guzik, Alán; Baer, Roi; Bell, Alexis T.; Besley, Nicholas A.; Chai, Jeng-Da; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Gwaltney, Steven R.; Hsu, Chao-Ping; Jung, Yousung; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Ochsenfeld, Christian; Rassolov, Vitaly A.; Slipchenko, Lyudmila V.; Subotnik, Joseph E.; Van Voorhis, Troy; Herbert, John M.; Krylov, Anna I.; Gill, Peter M. W.; Head-Gordon, Martin

2015-01-01

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

Using machine learning and quantum chemistry descriptors to predict the toxicity of ionic liquids.

PubMed

Cao, Lingdi; Zhu, Peng; Zhao, Yongsheng; Zhao, Jihong

2018-06-15

Large-scale application of ionic liquids (ILs) hinges on the advancement of designable and eco-friendly nature. Research of the potential toxicity of ILs towards different organisms and trophic levels is insufficient. Quantitative structure-activity relationships (QSAR) model is applied to evaluate the toxicity of ILs towards the leukemia rat cell line (ICP-81). The structures of 57 cations and 21 anions were optimized by quantum chemistry. The electrostatic potential surface area (S EP ) and charge distribution area (S σ-profile ) descriptors are calculated and used to predict the toxicity of ILs. The performance and predictive aptitude of extreme learning machine (ELM) model are analyzed and compared with those of multiple linear regression (MLR) and support vector machine (SVM) models. The highest R 2 and the lowest AARD% and RMSE of the training set, test set and total set for the ELM are observed, which validates the superior performance of the ELM than that of obtained by the MLR and SVM. The applicability domain of the model is assessed by the Williams plot. Copyright © 2018 Elsevier B.V. All rights reserved.

The 1987 Get Away Special Experimenter's Symposium

NASA Technical Reports Server (NTRS)

Barthelme, Neal (Editor); Mosier, Frances L. (Editor)

1988-01-01

The 1987 Get Away Special (GAS) Experimenter's symposium provides a formal opportunity for GAS Experimenter's to share the results of their projects. The focus of this symposium was on payloads that were flown on Shuttle missions, and on GAS payloads that will be flown in the future.

Interactive Simulations to Support Quantum Mechanics Instruction for Chemistry Students

ERIC Educational Resources Information Center

Kohnle, Antje; Benfield, Cory; Hahner, Georg; Paetkau, Mark

2017-01-01

The QuVis Quantum Mechanics Visualization Project provides freely available research-based interactive simulations with accompanying activities for the teaching and learning of quantum mechanics across a wide range of topics and levels. This article gives an overview of some of the simulations and describes their use in an introductory physical…

STEM Symposium

NASA Image and Video Library

2012-02-28

Christine Keller, right, Director of Research, APLU (Association of Public and Land-grant Universities) presents STEM initiative report findings at the Symposium on Supporting Underrepresented Minority Males in Science, Technology, Engineering and Mathematics (STEM), Tuesday, February 28, 2012 at NASA Headquarters in Washington. Photo Credit: (NASA/Carla Cioffi)

Persuasive Writing and the Student-Run Symposium

ERIC Educational Resources Information Center

Mayer, James C.

2007-01-01

High school teacher James C. Mayer explains how a student-run symposium can promote "risk-taking and participation" and help students practice effective persuasion skills before demonstrating them in writing. The symposium places students in roles that encourage responsibility and ownership for discussion and learning, shifting the classroom…

Productivity and Employment: The 1988 International Symposium.

ERIC Educational Resources Information Center

Brand, Horst

1988-01-01

The author summarizes the International Productivity Symposium, "Productivity and Employment," held in Washington, D.C., in April 1988. This symposium dealt with such topics as (1) preparing for a changing economy, (2) employment effects of productivity growth, (3) worker participation in decisions about work processes and organization,…

Symposium on PhD Education in Chemistry: A Four-Year Model for the PhD Degree Program in Chemistry.

ERIC Educational Resources Information Center

Burke, James D.

1988-01-01

Proposes an educational model for chemistry PhD education that emphasizes productivity and centrality of research. Supports greater development of communication skills and suggests a four-year timeline. Listed is a curriculum usable for most sciences. (ML)

Integrating Free Computer Software in Chemistry and Biochemistry Instruction: An International Collaboration

ERIC Educational Resources Information Center

Cedeno, David L.; Jones, Marjorie A.; Friesen, Jon A.; Wirtz, Mark W.; Rios, Luz Amalia; Ocampo, Gonzalo Taborda

2010-01-01

At the Universidad de Caldas, Manizales, Colombia, we used their new computer facilities to introduce chemistry graduate students to biochemical database mining and quantum chemistry calculations using freeware. These hands-on workshops allowed the students a strong introduction to easily accessible software and how to use this software to begin…

Inhibition of the checkpoint protein PD-1 by the therapeutic antibody pembrolizumab outlined by quantum chemistry.

PubMed

Tavares, Ana Beatriz M L A; Lima Neto, José X; Fulco, Umberto L; Albuquerque, Eudenilson L

2018-01-30

Much of the recent excitement in the cancer immunotherapy approach has been generated by the recognition that immune checkpoint proteins, like the receptor PD-1, can be blocked by antibody-based drugs with profound effects. Promising clinical data have already been released pointing to the efficiency of the drug pembrolizumab to block the PD-1 pathway, triggering the T-lymphocytes to destroy the cancer cells. Thus, a deep understanding of this drug/receptor complex is essential for the improvement of new drugs targeting the protein PD-1. In this context, by employing quantum chemistry methods based on the Density Functional Theory (DFT), we investigate in silico the binding energy features of the receptor PD-1 in complex with its drug inhibitor. Our computational results give a better understanding of the binding mechanisms, being also an efficient alternative towards the development of antibody-based drugs, pointing to new treatments for cancer therapy.

PREFACE: Proceedings of the 7th International LISA Symposium, Barcelona, Spain, 16-20 June 2008

NASA Astrophysics Data System (ADS)

Lobo, Alberto; Sopuerta, Carlos F.

2009-07-01

Dr Einstein. The Proceedings of the 7th International LISA Symposium are jointly published by Classical and Quantum Gravity (CQG) and Journal of Physics: Conference Series (JPCS). This formula has a precedent in the last Amaldi Conference (Sydney 2007), and was motivated by the impossibility to fit all communications into a single CQG volume. Plenary speakers were invited to submit their contributions to CQG, and so were a number of parallel session authors chosen by the session convenors and the Science Organising Committee (SOC). Authors of the other parallel session presentations and posters were invited to submit to JPCS. All papers have been peer reviwed prior to being accepted for publication in either journal, and the whole set is well representative of the talks we heard during the Symposium. Thanks are accordingly due to all authors for their collaborative attitude and, more generally, to all delegates who came to Barcelona and made of the Symposium a first class scientific event. The LISA community has been steadily growing since the Symposium took off in Chilton, near Oxford (UK) back in 1996. The support of such community strongly endorses a complex mission Project, whose short term future requires such support for a much longer term new era of Gravitational Wave Astronomy and Fundamental Physics. In this sense, the number of attendees and their active interest in the LISA mission sparks optimism. The 7th International LISA Symposium sponsors are also sincerely acknowldged. They are: the Albert Einstein Institute (Hannover), the Spanish Ministry of Science and Innovation, the Generalitat de Catalunya (AGAUR), the Barcelona Institute of High Energy Physics (IFAE), the University of Barcelona (UB), the Polytechnique University of Catalunya (UPC), the Spanish Society of General Relativity and Gravitation (SEGRE), CosmoCaixa, NASA and the European Space Agency (ESA). The latter provided the LISA PathFinder model, a 1:4 scale model whose primer display we

The Eighth International Symposium On Radiative Transfer

NASA Astrophysics Data System (ADS)

Lemonnier, Denis; Webb, Brent W.; Mengüç, M. Pınar

2017-08-01

This Special Issue of The Journal of Quantitative Spectroscopy and Radiative Transfer is based on the papers selected from RAD-16, the Eighth International Symposium on Radiative Transfer, which was held June 2016, in Cappadocia, Turkey. This Symposium is a follow-up of the seven previous meetings held in Kuşadası in 1995, 1997, and 2013; Antalya in 2001 and 2010; Istanbul in 2004; and Bodrum in 2007, all in Turkey. The Symposium was another enjoyable opportunity for the international radiation transfer community to assemble in a comfortable setting to present and discuss the state-of-the-art in research and application.

A Haptics Symposium Retrospective: 20 Years

NASA Technical Reports Server (NTRS)

Colgate, J. Edward; Adelstein, Bernard

2012-01-01

The very first "Haptics Symposium" actually went by the name "Issues in the Development of Kinesthetic Displays of Teleoperation and Virtual environments." The word "Haptic" didn't make it into the name until the next year. Not only was the most important word absent but so were RFPs, journals and commercial markets. And yet, as we prepare for the 2012 symposium, haptics is a thriving and amazingly diverse field of endeavor. In this talk we'll reflect on the origins of this field and on its evolution over the past twenty years, as well as the evolution of the Haptics Symposium itself. We hope to share with you some of the excitement we've felt along the way, and that we continue to feel as we look toward the future of our field.

What's on the Surface? Physics and Chemistry of Delta-Doped Surfaces

NASA Technical Reports Server (NTRS)

Hoenk, Michael

2011-01-01

Outline of presentation: 1. Detector surfaces and the problem of stability 2. Delta-doped detectors 3. Physics of Delta-doped Silicon 4. Chemistry of the Si-SiO2 Interface 5. Physics and Chemistry of Delta-doped Surfaces a. Compensation b. Inversion c. Quantum exclusion. Conclusions: 1. Quantum confinement of electrons and holes dominates the behavior of delta-doped surfaces. 2. Stability of delta-doped detectors: Delta-layer creates an approx 1 eV tunnel barrier between bulk and surface. 3. At high surface charge densities, Tamm-Shockley states form at the surface. 4. Surface passivation by quantum exclusion: Near-surface delta-layer suppresses T-S trapping of minority carriers. 5. The Si-SiO2 interface compensates the surface 6. For delta-layers at intermediate depth, surface inversion layer forms 7. Density of Si-SiO2 interface charge can be extremely high (>10(exp 14)/sq cm)

Using Computer Visualization Models in High School Chemistry: The Role of Teacher Beliefs.

ERIC Educational Resources Information Center

Robblee, Karen M.; Garik, Peter; Abegg, Gerald L.; Faux, Russell; Horwitz, Paul

This paper discusses the role of high school chemistry teachers' beliefs in implementing computer visualization software to teach atomic and molecular structure from a quantum mechanical perspective. The informants in this study were four high school chemistry teachers with comparable academic and professional backgrounds. These teachers received…

First Symposium on Aviation Psychology. Proceedings of the Symposium on Aviation Psychology (Columbus, Ohio, April 21 and 22, 1981).

ERIC Educational Resources Information Center

Jensen, R. S.

This volume contains five complete manuscripts and two abstracts presented, and three papers submitted but not presented, at this symposium on aviation psychology. The objective of the symposium was to critically examine the impact of high technology on the role, responsibility, authority, and performance of human operators in modern aircraft and…

A molecular quantum spin network controlled by a single qubit.

PubMed

Schlipf, Lukas; Oeckinghaus, Thomas; Xu, Kebiao; Dasari, Durga Bhaktavatsala Rao; Zappe, Andrea; de Oliveira, Felipe Fávaro; Kern, Bastian; Azarkh, Mykhailo; Drescher, Malte; Ternes, Markus; Kern, Klaus; Wrachtrup, Jörg; Finkler, Amit

2017-08-01

Scalable quantum technologies require an unprecedented combination of precision and complexity for designing stable structures of well-controllable quantum systems on the nanoscale. It is a challenging task to find a suitable elementary building block, of which a quantum network can be comprised in a scalable way. We present the working principle of such a basic unit, engineered using molecular chemistry, whose collective control and readout are executed using a nitrogen vacancy (NV) center in diamond. The basic unit we investigate is a synthetic polyproline with electron spins localized on attached molecular side groups separated by a few nanometers. We demonstrate the collective readout and coherent manipulation of very few (≤ 6) of these S = 1/2 electronic spin systems and access their direct dipolar coupling tensor. Our results show that it is feasible to use spin-labeled peptides as a resource for a molecular qubit-based network, while at the same time providing simple optical readout of single quantum states through NV magnetometry. This work lays the foundation for building arbitrary quantum networks using well-established chemistry methods, which has many applications ranging from mapping distances in single molecules to quantum information processing.

First International Symposium on Strain Gauge Balances. Pt. 1

NASA Technical Reports Server (NTRS)

Tripp, John S. (Editor); Tcheng, Ping (Editor)

1999-01-01

The first International Symposium on Strain Gauge Balances was sponsored and held at NASA Langley Research Center during October 22-25, 1996. The symposium provided an open international forum for presentation, discussion, and exchange of technical information among wind tunnel test technique specialists and strain gauge balance designers. The Symposium also served to initiate organized professional activities among the participating and relevant international technical communities. Over 130 delegates from 15 countries were in attendance. The program opened with a panel discussion, followed by technical paper sessions, and guided tours of the National Transonic Facility (NTF) wind tunnel, a local commercial balance fabrication facility, and the LaRC balance calibration laboratory. The opening panel discussion addressed "Future Trends in Balance Development and Applications." Forty-six technical papers were presented in 11 technical sessions covering the following areas: calibration, automatic calibration, data reduction, facility reports, design, accuracy and uncertainty analysis, strain gauges, instrumentation, balance design, thermal effects, finite element analysis, applications, and special balances. At the conclusion of the Symposium, a steering committee representing most of the nations and several U.S. organizations attending the Symposium was established to initiate planning for a second international balance symposium, to be held in 1999 in the UK.

First International Symposium on Strain Gauge Balances. Part 2

NASA Technical Reports Server (NTRS)

Tripp, John S (Editor); Tcheng, Ping (Editor)

1999-01-01

The first International Symposium on Strain Gauge Balances was sponsored and held at NASA Langley Research Center during October 22-25, 1996. The symposium provided an open international forum for presentation, discussion, and exchange of technical information among wind tunnel test technique specialists and strain gauge balance designers. The Symposium also served to initiate organized professional activities among the participating and relevant international technical communities. Over 130 delegates from 15 countries were in attendance. The program opened with a panel discussion, followed by technical paper sessions, and guided tours of the National Transonic Facility (NTF) wind tunnel, a local commercial balance fabrication facility, and the LaRC balance calibration laboratory. The opening panel discussion addressed "Future Trends in Balance Development and Applications." Forty-six technical papers were presented in 11 technical sessions covering the following areas: calibration, automatic calibration, data reduction, facility reports, design, accuracy and uncertainty analysis, strain gauges, instrumentation, balance design, thermal effects, finite element analysis, applications, and special balances. At the conclusion of the Symposium, a steering committee representing most of the nations and several U.S. organizations attending the Symposium was established to initiate planning for a second international balance symposium, to be held in 1999 in the UK.

Development and validation of an achievement test in introductory quantum mechanics: The Quantum Mechanics Visualization Instrument (QMVI)

NASA Astrophysics Data System (ADS)

Cataloglu, Erdat

The purpose of this study was to construct a valid and reliable multiple-choice achievement test to assess students' understanding of core concepts of introductory quantum mechanics. Development of the Quantum Mechanics Visualization Instrument (QMVI) occurred across four successive semesters in 1999--2001. During this time 213 undergraduate and graduate students attending the Pennsylvania State University (PSU) at University Park and Arizona State University (ASU) participated in this development and validation study. Participating students were enrolled in four distinct groups of courses: Modern Physics, Undergraduate Quantum Mechanics, Graduate Quantum Mechanics, and Chemistry Quantum Mechanics. Expert panels of professors of physics experienced in teaching quantum mechanics courses and graduate students in physics and science education established the core content and assisted in the validating of successive versions of the 24-question QMVI. Instrument development was guided by procedures outlined in the Standards for Educational and Psychological Testing (AERA-APA-NCME, 1999). Data gathered in this study provided information used in the development of successive versions of the QMVI. Data gathered in the final phase of administration of the QMVI also provided evidence that the intended score interpretation of the QMVI achievement test is valid and reliable. A moderate positive correlation coefficient of 0.49 was observed between the students' QMVI scores and their confidence levels. Analyses of variance indicated that students' scores in Graduate Quantum Mechanics and Undergraduate Quantum Mechanics courses were significantly higher than the mean scores of students in Modern Physics and Chemistry Quantum Mechanics courses (p < 0.05). That finding is consistent with the additional understanding and experience that should be anticipated in graduate students and junior-senior level students over sophomore physics majors and majors in another field. The moderate

Symposium Summary and the Scope

NASA Astrophysics Data System (ADS)

Kajino, Toshitaka

It was a great pleasure for us to organize the 14th International Symposium on Nuclei in the Cosmos (NIC-XIV) in Niigata Japan, which shall illuminate the new horizon of nuclear astrophysics and related fields. This was co-hosted by National Astronomical Observatory of Japan and RIKEN Nishina Center, supported by IUPAP, JINA-CEE, JSPS, JEC Fund, Niigata Prefecture and Niigata City, and many other institutes and associations, and also sponsored by PTEP, Bourbone, and many other companies. I feel highly honored to have hosted this symposium as the Chair of NIC-XIV.

National Research Council Resident Research Associateship (NRC-RRA) program

DTIC Science & Technology

1988-08-01

Davis, C. J. Dymek, J. J. P. Stewart, H. P. Clark, W. J. Lauderdale, J. Am. Chem. Soc., 107, 5041-5046 (1985). 7. "Mechanism of the Diels - Alder ...Package" Dewar Research Group and J. J. P. Stewart, Quantum Chemistry Program Exchange, no. 506, nn, nnn, (1986) 16. "Mechanism of the Diels - Alder ...Kvisle, 0. Nirisen, M. Ystenes, and H. A. Oye, Proceedings of 1986 International Symposium on Transition Metals Catalyzed Polymerizations, Institute of

PREFACE: XXXIII Symposium on Nuclear Physics

NASA Astrophysics Data System (ADS)

Barrón-Palos, Libertad; Bijker, Roelof; Fossion, Ruben; Lizcano, David

2010-04-01

hundreds of TeV. At the other extreme of the energy scale is the field of the study of fundamental symmetries with novel experiments with ultra-cold neutrons. In this session, there were proposals by the NPDGamma collaboration (Gillis) and the abBA collaboration (Barr´on-Palos) to use polarized neutrons to study the weak hadronic interaction and neutron beta-decay, respectively. In another talk, there was a discussion on the measurement of the electric dipole moment of the neutron which is of fundamental importance to the standard model (Crawford). Finally, there was a session dedicated to quantum chaos where various proposals were discussed to identify chaotic behaviour in quantum systems, such as spectral fluctuations, time series and 1/f noise (Molina). Applications were presented to many-body systems in nuclear physics (Stránský) and the dripping-laser system as a quantum realization of the dripping faucet, one of the paradigms of classical chaos (Fossion). Many of the participants spent the free afternoon in the "magic village" of Tepoztlán to visit the arts and crafts market, the church, the convent or just to enjoy the good food. The most daring persons climbed the nearby cliff Tepozteco and the pyramid built on top of it to contemplate the spectacular view over the valley. As always, some of the participants of the conference prolonged their stay in Mexico to establish, to develop or to consolidate their collaborations with the local nuclear physics community. At the annual reunion of the Nuclear Physics Division which was held during the meeting, there was a long discussion on the future of the Symposium and, more generally, of the field of nuclear physics in Mexico and Latin America. Libertad Barr´on Palos, Roelof Bijker, Ruben Fossion and David Lizcano were re-elected as members of the Local Organizing Committee of the next Symposium which will be held at the Hacienda Cocoyoc from January 4-7, 2011, but now with Libertad as Chair. Libertad Barr

Proceedings of the Symposium on Cable Television.

ERIC Educational Resources Information Center

Society of Motion Picture and Television Engineers, Inc., New York, NY.

The papers given at a symposium on cable television (CATV) are collected in this volume. The chairman of the symposium notes that "the phrase 'cable television' is not totally pertinent since we are talking about a wired-city concept that may encompass many services other than television." He prefers the term "broadband communications network,"…

Fermilab | Tevatron | Tevatron Symposium | Travel and Lodging

Science.gov Websites

Book Newsroom Newsroom News and features Press releases Photo gallery Fact sheets and brochures Media media Video of shutdown event Guest book Tevatron Impact June 11, 2012 About the symposium Symposium Office of Science Security, Privacy, Legal Use of Cookies Quick Links Home Contact Phone Book Fermilab at

Designing, programming, and optimizing a (small) quantum computer

NASA Astrophysics Data System (ADS)

Svore, Krysta

In 1982, Richard Feynman proposed to use a computer founded on the laws of quantum physics to simulate physical systems. In the more than thirty years since, quantum computers have shown promise to solve problems in number theory, chemistry, and materials science that would otherwise take longer than the lifetime of the universe to solve on an exascale classical machine. The practical realization of a quantum computer requires understanding and manipulating subtle quantum states while experimentally controlling quantum interference. It also requires an end-to-end software architecture for programming, optimizing, and implementing a quantum algorithm on the quantum device hardware. In this talk, we will introduce recent advances in connecting abstract theory to present-day real-world applications through software. We will highlight recent advancement of quantum algorithms and the challenges in ultimately performing a scalable solution on a quantum device.

Laser induced damage in optical materials: eleventh ASTM symposium.

PubMed

Bennett, H E; Glass, A J; Guenther, A H; Newnam, B

1980-07-15

The eleventh Symposium on Optical Materials for High-Power Lasers (Boulder Damage Symposium) was held at the National Bureau of Standards in Boulder, Colorado, 30-31 October 1979. The symposium was held under the auspices of ASTM Committee F-1, Subcommittee on Laser Standards, with the joint sponsorship of NBS, the Defense Advanced Research Projects Agency, the Department of Energy, and the Office of Naval Research. About 150 scientists attended the symposium, including representatives of the United Kingdom, France, Canada, Japan, West Germany, and Denmark. The symposium was divided into sessions concerning transparent optical materials and the measurement of their properties, mirrors and surfaces, thin film characteristics, thin film damage, considerations for high-power systems, and finally theory and breakdown. As in previous years, the emphasis of the papers presented at the symposium was directed toward new frontiers and new developments. Particular emphasis was given to materials for high-power apparatus. The wavelength range of prime interest was from 10.6 microm to the UV region. Highlights included surface characterization, thin film-substrate boundaries, and advances in fundamental laser-matter threshold interactions and mechanisms. The scaling of damage thresholds with pulse duration, focal area, and wavelength was discussed in detail. Harold E. Bennett of the Naval Weapons Center, Alexander J. Glass of the Lawrence Livermore Laboratory, Arthur H. Guenther of the Air Force Weapons Laboratory, and Brian E. Newnam of the Los Alamos Scientific Laboratory were cochairpersons. The twelfth annual symposium is scheduled for 30 September-1 October 1980 at the National Bureau of Standards, Boulder, Colorado.

Proceedings of the fifth annual forest inventory and analysis symposium

Treesearch

Ronald E. McRoberts; Gregory A. Reams; Paul C. Van Deusen; William H., eds. McWilliams

2005-01-01

The Fifth Annual Forest Inventory and Analysis Symposium was held in New Orleans, Louisiana, the second consecutive year at this location. Given the positive response to the 2002 symposium in New Orleans, we decided to return in 2003. Each year of this symposium series the range of presentations has increased; 2003 was no exception, with several presentations related...

IDEAL Symposium on the East African Lakes

NASA Astrophysics Data System (ADS)

Johnson, T. C.; Kelts, K.; Lehman, J. T.; Wuest, A.

A vast array of interdisciplinary problems presented by the African Great Lakes were highlighted at the International Symposium on the Limnology, Climatology and Paleoclimatology of the East African Lakes, organized by the International Decade for the East African Lakes (IDEAL) February 17-21 in Jinja, Uganda. Approximately 125 scientists attended from North America, Europe, Africa, and New Zealand. Jinja is located on the northern shore of Lake Victoria at the head-waters of the Nile and is the site of the host institution for the symposium, the Uganda Freshwater Fisheries Research Organization (UFFRO). The conveners of the symposium were Tom Johnson of Duke University, George Kitaka of UNESCO-ROSTA, and Eric Odada of the University of Nairobi.

Abstracts of the 24th international isotope society (UK group) symposium: synthesis and applications of labelled compounds 2015.

PubMed

Aigbirhio, F I; Allwein, S; Anwar, A; Atzrodt, J; Audisio, D; Badman, G; Bakale, R; Berthon, F; Bragg, R; Brindle, K M; Bushby, N; Campos, S; Cant, A A; Chan, M Y T; Colbon, P; Cornelissen, B; Czarny, B; Derdau, V; Dive, V; Dunscombe, M; Eggleston, I; Ellis-Sawyer, K; Elmore, C S; Engstrom, P; Ericsson, C; Fairlamb, I J S; Georgin, D; Godfrey, S P; He, L; Hickey, M J; Huscroft, I T; Kerr, W J; Lashford, A; Lenz, E; Lewinton, S; L'Hermite, M M; Lindelöf, Å; Little, G; Lockley, W J S; Loreau, O; Maddocks, S; Marguerit, M; Mirabello, V; Mudd, R J; Nilsson, G N; Owens, P K; Pascu, S I; Patriarche, G; Pimlott, S L; Pinault, M; Plastow, G; Racys, D T; Reif, J; Rossi, J; Ruan, J; Sarpaki, S; Sephton, S M; Simonsson, R; Speed, D J; Sumal, K; Sutherland, A; Taran, F; Thuleau, A; Wang, Y; Waring, M; Watters, W H; Wu, J; Xiao, J

2016-04-01

The 24th annual symposium of the International Isotope Society's United Kingdom Group took place at the Møller Centre, Churchill College, Cambridge, UK on Friday 6th November 2015. The meeting was attended by 77 delegates from academia and industry, the life sciences, chemical, radiochemical and scientific instrument suppliers. Delegates were welcomed by Dr Ken Lawrie (GlaxoSmithKline, UK, chair of the IIS UK group). The subsequent scientific programme consisted of oral presentations, short 'flash' presentations in association with particular posters and poster presentations. The scientific areas covered included isotopic synthesis, regulatory issues, applications of labelled compounds in imaging, isotopic separation and novel chemistry with potential implications for isotopic synthesis. Both short-lived and long-lived isotopes were represented, as were stable isotopes. The symposium was divided into a morning session chaired by Dr Rebekka Hueting (University of Oxford, UK) and afternoon sessions chaired by Dr Sofia Pascu (University of Bath, UK) and by Dr Alan Dowling (Syngenta, UK). The UK meeting concluded with remarks from Dr Ken Lawrie (GlaxoSmithKline, UK). Copyright © 2016 John Wiley & Sons, Ltd.

Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

NASA Astrophysics Data System (ADS)

Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

2017-10-01

A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

Early contributions to theoretical chemistry: Inga Fischer-Hjalmars, a founder of the Swedish school

NASA Astrophysics Data System (ADS)

Johansson, Adam Johannes

2017-09-01

Inga Fischer-Hjalmars was one of the pioneers in the creation of the Swedish school of theoretical chemistry. She started her scientific endeavours in pharmacy and biochemistry, but soon sought a deeper understanding of molecules and chemistry. With a genuine experimental background and quantum chemical skills learned from Charles Coulson in the late 1940s, Inga was well prepared to continue her research and to contribute to the establishment of theoretical chemistry as it was later defined by Coulson; the use of quantum mechanics to explain experimental phenomena in all branches of chemistry. During the 1950s and 1960s Inga made important contributions to our understanding of chemical bonding and reactivity. For example, she made key insights into the dissociation of molecular hydrogen, the influence of heteroatoms on dipole moments in organic compounds, the electronic configuration of ozone and on the validity of different approximations in molecular theory. Inga Fischer-Hjalmars and her students developed extensions of the Pariser-Parr-Pople method and during the latter part of her career, she returned to the biomolecules that once had brought her into science, now applying quantum chemical methods to understand bonding and spectral properties of these molecules at greater depth.

STEM Symposium

NASA Image and Video Library

2012-02-28

J. Keith Motley, Chancellor, University of Massachusetts Boston, and Chair, APLU (Association of Public and Land-grant Universities) Commission on Access, Diversity and Excellence, speaks at the Symposium on Supporting Underrepresented Minority Males in Science, Technology, Engineering and Mathematics (STEM), Tuesday, February 28, 2012 at NASA Headquarters in Washington. Photo Credit: (NASA/Carla Cioffi)

STEM Symposium

NASA Image and Video Library

2012-02-28

Lorenzo L. Esters, Vice President, APLU (Association of Public and Land-grant Universities), and Project Director, MMSI (Minority Male STEM Initiative) addresses STEM initiative report findings at the Symposium on Supporting Underrepresented Minority Males in Science, Technology, Engineering and Mathematics (STEM), Tuesday, February 28, 2012 at NASA Headquarters in Washington. Photo Credit: (NASA/Carla Cioffi)

What is Military Psychology? Symposium Proceedings.

DTIC Science & Technology

1980-07-01

AQ-AU90 b13 NAVAL POSTGRADUATE SCHOOL MONTEREY CA F/6 5/10 WHAT 1S MILITARY PSYCHOLOGY? SYMPOSIUM PROCEEDINGS.(U) lJUL 80 J K ARIMA , k R MACKIE, E A...PSYCHOLOGY? Symposium Proceedings. by - - - - . . . o Jameis K. Arima (Ed.) r.i~ ,~ ~ i~.. , P. / Approved for public release; distribution unlimited...prepared by: Jams K. Arima , Associate Professor Department of Administrative Sciences Reviewed by: Released by: ,(C. R. Jones Chairman W. M. Tolles

Conserving biodiversity on native rangelands: Symposium proceedings

Treesearch

Daniel W. Uresk; Greg L. Schenbeck; James T. O' Rourke

1997-01-01

These proceedings are the result of a symposium, "Conserving biodiversity on native rangelands" held on August 17, 1995 in Fort Robinson State Park, NE. The purpose of this symposium was to provide a forum to discuss how elements of rangeland biodiversity are being conserved today. We asked, "How resilient and sustainable are rangeland systems to the...

The 1988 Get Away Special Experimenter's Symposium

NASA Technical Reports Server (NTRS)

Thomas, Lawrence R. (Editor); Mosier, Frances L. (Editor)

1988-01-01

The Get Away Special (GAS) Experimenter's Symposium was held to provide a formal opportunity for GAS experimenters to share the results of their projects. The focus of this symposium is on payloads that have been flown on shuttle missions and on GAS payloads that will be flown in the future. Experiment design and payload integration issues are also examined.

78 FR 10180 - Annual Computational Science Symposium; Conference

Federal Register 2010, 2011, 2012, 2013, 2014

2013-02-13

...] Annual Computational Science Symposium; Conference AGENCY: Food and Drug Administration, HHS. ACTION... Computational Science Symposium.'' The purpose of the conference is to help the broader community align and share experiences to advance computational science. At the conference, which will bring together FDA...

Microgravity Fluid Management Symposium

NASA Technical Reports Server (NTRS)

1987-01-01

The NASA Microgravity Fluid Management Symposium, held at the NASA Lewis Research Center, September 9 to 10, 1986, focused on future research in the microgravity fluid management field. The symposium allowed researchers and managers to review space applications that require fluid management technology, to present the current status of technology development, and to identify the technology developments required for future missions. The 19 papers covered three major categories: (1) fluid storage, acquisition, and transfer; (2) fluid management applications, i.e., space power and thermal management systems, and environmental control and life support systems; (3) project activities and insights including two descriptions of previous flight experiments and a summary of typical activities required during development of a shuttle flight experiment.

PREFACE: XV Chilean Physics Symposium, 2006

NASA Astrophysics Data System (ADS)

Soto, Leopoldo; Moreno, José; Ávila, Ricardo; Cubillos, Karla

2008-02-01

The Chilean Physics Symposium is the main gathering of Physics in Chile, and its organization is one of the central activities of the Chilean Physical Society (Sociedad Chilena de Física, SOCHIFI). The Symposium assembles the largest number of Chilean and foreign physicists resident in the country. Recent advances in the various research areas in Physics are presented, by researchers from Universities and national research centres. At the same time this is an occasion for the participation of Physics students from both the pre- and post-graduate programs. The Symposium has gathered continuously every two years, since 1978. The organization of the XV symposium was in charge of the Thermonuclear Plasma Department of the Chilean Nuclear Energy Commission, and it took place on 15-17 November 2006, at La Reina Nuclear Studies Centre, in the city of Santiago, Chile. During this symposium the relation of research in Physics with education and with the productive sector in the country was also analysed. During the Symposium, 121 abstracts were submitted, from 255 authors. All authors were invited to submit articles for publication in the Symposium Proceedings. The articles received were reviewed by the Symposium Scientific Committee and by invited peers. The criteria for review focussed on the demand for a consistent piece of research, and a clear statement of results. Most of the articles received report the work of research groups where advanced students and young investigators are prominent. Thanks to their enthusiasm, 52 articles are presented in this issue. We would like to express our appreciation to their authors. Finally, my personal apology is in order regarding my delay in publishing these proceedings. A sequence of personal and professional highly demanding circumstances have been in the way. I would like to thank Journal of Physics: Conference Series for providing very fast publication of the proceedings, having published them online less than 4 weeks after my

Autonomy, explanation, and theoretical values: physicists and chemists on molecular quantum mechanics.

PubMed

Hendry, Robin Findlay

2003-05-01

The emergence of quantum chemistry in the early twentieth century was an international as well as an interdisciplinary affair, involving dialogue between physicists and chemists in Germany, the United States, and Britain. Historians of science have recently documented both the causes and effects of this internationalism and interdisciplinarity. Chemists and physicists involved in the development of quantum chemistry in its first few decades tended to argue for opposing views on acceptable standards of explanation in their field, although the debate did not divide along disciplinary lines. The purpose of this paper is to investigate these different positions, through the methodological reflections of John Clarke Slater, Linus Pauling, and Charles Coulson. Slater tended to argue for quantum-mechanical rigor and the application of fundamental principles as the values guiding models of molecular bonding. Although they were on different sides of the debate between the valence-bond and molecular-orbital approaches, Pauling and Coulson both emphasized the recovery of traditional chemical explanations and systematic explanatory power within chemistry.

Quantum Chromodynamics and Color Confinement (confinement 2000) - Proceedings of the International Symposium

NASA Astrophysics Data System (ADS)

Suganuma, H.; Fukushima, M.; Toki, H.

The Table of Contents for the book is as follows: * Preface * Opening Address * Monopole Condensation and Quark Confinement * Dual QCD, Effective String Theory, and Regge Trajectories * Abelian Dominance and Monopole Condensation * Non-Abelian Stokes Theorem and Quark Confinement in QCD * Infrared Region of QCD and Confining Configurations * BRS Quartet Mechanism for Color Confinement * Color Confinement and Quartet Mechanism * Numerical Tests of the Kugo-Ojima Color Confinement Criterion * Monopoles and Confinement in Lattice QCD * SU(2) Lattice Gauge Theory at T > 0 in a Finite Box with Fixed Holonomy * Confining and Dirac Strings in Gluodynamics * Cooling, Monopoles, and Vortices in SU(2) Lattice Gauge Theory * Quark Confinement Physics from Lattice QCD * An (Almost) Perfect Lattice Action for SU(2) and SU(3) Gluodynamics * Vortices and Confinement in Lattice QCD * P-Vortices, Nexuses and Effects of Gribov Copies in the Center Gauges * Laplacian Center Vortices * Center Vortices at Strong Couplings and All Couplings * Simulations in SO(3) × Z(2) Lattice Gauge Theory * Exciting a Vortex - the Cost of Confinement * Instantons in QCD * Deformation of Instanton in External Color Fields * Field Strength Correlators in the Instanton Liquid * Instanton and Meron Physics in Lattice QCD * The Dual Ginzburg-Landau Theory for Confinement and the Role of Instantons * Lattice QCD for Quarks, Gluons and Hadrons * Hadronic Spectral Functions in QCD * Universality and Chaos in Quantum Field Theories * Lattice QCD Study of Three Quark Potential * Probing the QCD Vacuum with Flavour Singlet Objects : η' on the Lattice * Lattice Studies of Quarks and Gluons * Quarks and Hadrons in QCD * Supersymmetric Nonlinear Sigma Models * Chiral Transition and Baryon-number Susceptibility * Light Quark Masses in QCD * Chiral Symmetry of Baryons and Baryon Resonances * Confinement and Bound States in QCD * Parallel Session * Off-diagonal Gluon Mass Generation and Strong Randomness of Off

Quantum effects in the understanding of consciousness.

PubMed

Hameroff, Stuart R; Craddock, Travis J A; Tuszynski, Jack A

2014-06-01

This paper presents a historical perspective on the development and application of quantum physics methodology beyond physics, especially in biology and in the area of consciousness studies. Quantum physics provides a conceptual framework for the structural aspects of biological systems and processes via quantum chemistry. In recent years individual biological phenomena such as photosynthesis and bird navigation have been experimentally and theoretically analyzed using quantum methods building conceptual foundations for quantum biology. Since consciousness is attributed to human (and possibly animal) mind, quantum underpinnings of cognitive processes are a logical extension. Several proposals, especially the Orch OR hypothesis, have been put forth in an effort to introduce a scientific basis to the theory of consciousness. At the center of these approaches are microtubules as the substrate on which conscious processes in terms of quantum coherence and entanglement can be built. Additionally, Quantum Metabolism, quantum processes in ion channels and quantum effects in sensory stimulation are discussed in this connection. We discuss the challenges and merits related to quantum consciousness approaches as well as their potential extensions.

Using Mathematical Software to Introduce Fourier Transforms in Physical Chemistry to Develop Improved Understanding of Their Applications in Analytical Chemistry

ERIC Educational Resources Information Center

Miller, Tierney C.; Richardson, John N.; Kegerreis, Jeb S.

2016-01-01

This manuscript presents an exercise that utilizes mathematical software to explore Fourier transforms in the context of model quantum mechanical systems, thus providing a deeper mathematical understanding of relevant information often introduced and treated as a "black-box" in analytical chemistry courses. The exercise is given to…

Proceedings of the Twelfth International Symposium on Space Terahertz Technology

NASA Technical Reports Server (NTRS)

Mehdi, Imran (Editor)

2001-01-01

The Twelfth International Symposium on Space Terahertz Technology was held February 14-16, 2001 in San Diego, California, USA. This symposium was jointly sponsored by the National Aeronautics and Space Administration (NASA) and the Jet Propulsion Laboratory, California Institute of Technology. The symposium featured sixty nine presentations covering a wide variety of technical topics relevant to Terahertz Technology. The presentations can be divided into five broad technology areas: Hot Electron Bolometers, superconductor insulator superconductor (SIS) technology, local oscillator (LO) technology, Antennas and Measurements, and Direct Detectors. The symposium provides scientists, engineers, and researchers working in the terahertz technology and science fields to engineers their work and exchange ideas with colleagues.

Symposium III Proceedings (Muncie, Indiana, October 23, 1981).

ERIC Educational Resources Information Center

Wright, Thomas, Ed.

Symposium III, a continuation of a series of meetings, was designed for exchanging ideas and structures for contemporary industrial arts curriculum development. The meeting provided practical classroom-oriented suggestions for teaching industry/technology-based industrial arts. The design of the symposium provided a keynote address, which gave a…

Flight Mechanics/Estimation Theory Symposium 1988

NASA Technical Reports Server (NTRS)

Stengle, Thomas (Editor)

1988-01-01

This conference publication includes 28 papers and abstracts presented at the Flight Mechanics/Estimation Theory Symposium on May 10 to 11, 1988. Sponsored by the Flight Dynamics Division of Goddard Space Flight Center, this symposium features technical papers on a wide range of issue related to orbit-attitude prediction, determination and control; attitude sensor calibration; attitude determination error analysis; attitude dynamics; and orbit decay and maneuver strategy. Government, industry, and the academic community participated in the preparation and presentation of these papers.

Flight Mechanics/Estimation Theory Symposium, 1994

NASA Technical Reports Server (NTRS)

Hartman, Kathy R. (Editor)

1994-01-01

This conference publication includes 41 papers and abstracts presented at the Flight Mechanics/Estimation Theory Symposium on May 17-19, 1994. Sponsored by the Flight Dynamics Division of Goddard Space Flight Center, this symposium featured technical papers on a wide range of issues related to orbit-attitude prediction, determination and control; attitude sensor calibration; attitude determination error analysis; attitude dynamics; and orbit decay and maneuver strategy. Government, industry, and the academic community participated in the preparation and presentation of these papers.

Flight Mechanics/Estimation Theory Symposium, 1990

NASA Technical Reports Server (NTRS)

Stengle, Thomas (Editor)

1990-01-01

This conference publication includes 32 papers and abstracts presented at the Flight Mechanics/Estimation Theory Symposium on May 22-25, 1990. Sponsored by the Flight Dynamics Division of Goddard Space Flight Center, this symposium features technical papers on a wide range of issues related to orbit-attitude prediction, determination and control; attitude sensor calibration; attitude determination error analysis; attitude dynamics; and orbit decay and maneuver strategy. Government, industry, and the academic community participated in the preparation and presentation of these papers.

Flight Mechanics/Estimation Theory Symposium 1995

NASA Technical Reports Server (NTRS)

Hartman, Kathy R. (Editor)

1995-01-01

This conference publication includes 41 papers and abstracts presented at the Flight Mechanics/ Estimation Theory Symposium on May 16-18, 1995. Sponsored by the Flight Dynamics Division of Goddard Space Flight Center, this symposium featured technical papers on a wide range of issues related to orbit-attitude prediction, determination, and control; attitude sensor calibration; attitude determination error analysis; attitude dynamics; and orbit decay and maneuver strategy. Government, industry, and the academic community participated in the preparation and presentation of these papers.

Flight Mechanics/Estimation Theory Symposium, 1992

NASA Technical Reports Server (NTRS)

Stengle, Thomas H. (Editor)

1993-01-01

This conference publication includes 40 papers and abstracts presented at the Flight Mechanics/Estimation Theory Symposium on May 5-7, 1992. Sponsored by the Flight Dynamics Division of Goddard Space Flight Center, this symposium featured technical papers on a wide range of issues related to orbit-attitude prediction, determination, and control; attitude sensor calibration; attitude determination error analysis; attitude dynamics; and orbit decay and maneuver strategy. Government, industry, and the academic community participated in the preparation and presentation of these papers.

Flight Mechanics/Estimation Theory Symposium 1996

NASA Technical Reports Server (NTRS)

Greatorex, Scott (Editor)

1996-01-01

This conference publication includes 34 papers and abstracts presented at the Flight Mechanics/ Estimation Theory Symposium on May 14-16, 1996. Sponsored by the Flight Dynamics Division of Goddard Space Flight Center, this symposium featured technical papers on a wide range of issues related to orbit-attitude prediction, determination, and control; attitude sensor calibration; attitude determination error analysis; attitude dynamics; and orbit decay and maneuver strategy. Government, industry, and the academic community participated in the preparation and presentation of these papers.

Spectroscopic Characterization of Microplasmas

DTIC Science & Technology

2008-01-28

18th International Symposium on Plasma Chemistry , Kyoto, August, 2007. 3) H. Nakanishi, D.-S. Lee, O. Sakai and K. Tachibana: “Electron density and...collisional frequency in plasma with terahertz time-domain spectroscopy”, 18th International Symposium on Plasma Chemistry , Kyoto, August, 2007. 4) O...Symposium on Plasma Chemistry , Kyoto, August, 2007. 5) M. Kimura, T. Shirafuji, O. Sakai and K. Tachibana: “Discharge characteristics of the plasma in

The Fifth NASA Symposium on VLSI Design

NASA Technical Reports Server (NTRS)

1993-01-01

The fifth annual NASA Symposium on VLSI Design had 13 sessions including Radiation Effects, Architectures, Mixed Signal, Design Techniques, Fault Testing, Synthesis, Signal Processing, and other Featured Presentations. The symposium provides insights into developments in VLSI and digital systems which can be used to increase data systems performance. The presentations share insights into next generation advances that will serve as a basis for future VLSI design.

Manned Space Flight Experiments Symposium: Gemini Missions III and IV

NASA Technical Reports Server (NTRS)

1965-01-01

This is a compilation of papers on in-flight experiments presented at the first symposium of a series, Manned Space Flight Experiments Symposium, sponsored by the National Aeronautics and Space Administration. The results of experiments conducted during the Gemini Missions III and IV are covered. These symposiums are to be conducted for the scientific community at regular intervals on the results of experiments carried out in conjunction with manned space flights.

Programming, Managing, and Judging Science Symposium Poster Sessions.

ERIC Educational Resources Information Center

Schlenker, Richard M.

The Pacific Region Junior Science and Humanities Symposium has operated for 14 years as a region of the National Junior Science and Humanities Symposium. In response to the trend among professional science and science education societies to include both formal research report presentations and informal poster presentations, the Pacific Region…

International Symposium on Advanced Materials (ISAM 2013)

NASA Astrophysics Data System (ADS)

2014-06-01

This proceeding is a compilation of peer reviewed papers presented at the 13th International Symposium on Advanced Materials (ISAM 2013) held from September 23-27, 2013, at Islamabad, Pakistan. In my capacity as ISAM-2013 Secretary, I feel honoured that the symposium has ended on a positive note. The ever increasing changes and intricacies that characterize modern industry necessitate a growing demand for technical information on advanced materials. ISAM and other similar forums serve to fulfill this need. The five day deliberations of ISAM 2013, consisted of 19 technical sessions and 2 poster sessions. In all, 277 papers were presented, inclusive of 80 contributory, invited and oral presentations. The symposium also hosted panel discussions led by renowned scientists and eminent researchers from foreign as well as local institutes. The ultimate aim of this proceeding is to record in writing the new findings in the field of advanced materials. I hope that the technical data available in this publication proves valuable to young scientists and researchers working in this area of science. At the same time, I wish to acknowledge Institute of Physics (IOP) Publishing UK, for accepting the research papers from ISAM-2013 for publication in the IOP Conference Series: Materials Science and Engineering. The proceeding will be available on the IOP website as an online open access document. I am profoundly thankful to the Symposium Chairman for his steadfast support and valuable guidance without which ISAM 2013 could not have been the mega event that it turned out to be. My gratitude to all our distinguished participants, session chairs/co-chairs, and reviewers for their active role in the symposium. I appreciate the entire organizing committee for the zest and ardor with which each committee fulfilled its obligations to ISAM. Last yet not the least, my thankfulness goes to all our sponsors for wilfully financing the event. Dr. Sara Qaisar Symposium Secretary Further

The Humanities in the Schools: A Contemporary Symposium.

ERIC Educational Resources Information Center

Taylor, Harold, Ed.

A symposium at the University of Kentucky in 1965 brought together 15 educators and six writers concerned with cultural values in an attempt to develop ideas for improving arts and humanities instruction in the public secondary schools. The papers presented in the symposium comprise this publication. In an introductory essay, Harold Taylor surveys…

Quantum Dots in a Polymer Composite: A Convenient Particle-in-a-Box Laboratory Experiment

ERIC Educational Resources Information Center

Rice, Charles V.; Giffin, Guinevere A.

2008-01-01

Semiconductor quantum dots are at the forefront of materials science chemistry with applications in biological imaging and photovoltaic technologies. We have developed a simple laboratory experiment to measure the quantum-dot size from fluorescence spectra. A major roadblock of quantum-dot based exercises is the particle synthesis and handling;…

Plasticity and Kinky Chemistry of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Dzegilenko, Fedor

2000-01-01

Since their discovery in 1991, carbon nanotubes have been the subject of intense research interest based on early predictions of their unique mechanical, electronic, and chemical properties. Materials with the predicted unique properties of carbon nanotubes are of great interest for use in future generations of aerospace vehicles. For their structural properties, carbon nanotubes could be used as reinforcing fibers in ultralight multifunctional composites. For their electronic properties, carbon nanotubes offer the potential of very high-speed, low-power computing elements, high-density data storage, and unique sensors. In a continuing effort to model and predict the properties of carbon nanotubes, Ames accomplished three significant results during FY99. First, accurate values of the nanomechanics and plasticity of carbon nanotubes based on quantum molecular dynamics simulations were computed. Second, the concept of mechanical deformation catalyzed-kinky-chemistry as a means to control local chemistry of nanotubes was discovered. Third, the ease of nano-indentation of silicon surfaces with carbon nanotubes was established. The elastic response and plastic failure mechanisms of single-wall nanotubes were investigated by means of quantum molecular dynamics simulations.

Second Symposium on Water-in-Fuel Emulsions in Combustion

DOT National Transportation Integrated Search

1979-08-01

This volume contains the proceedings of the second symposium on water-in-fuel emulsions held at the DOT Transportation Systems Center September 12 and 13, 1978. This symposium, sponsored by the DOT's U.S. Coast Guard and Research and Special Programs...

Divide and conquer approach to quantum Hamiltonian simulation

NASA Astrophysics Data System (ADS)

Hadfield, Stuart; Papageorgiou, Anargyros

2018-04-01

We show a divide and conquer approach for simulating quantum mechanical systems on quantum computers. We can obtain fast simulation algorithms using Hamiltonian structure. Considering a sum of Hamiltonians we split them into groups, simulate each group separately, and combine the partial results. Simulation is customized to take advantage of the properties of each group, and hence yield refined bounds to the overall simulation cost. We illustrate our results using the electronic structure problem of quantum chemistry, where we obtain significantly improved cost estimates under very mild assumptions.

The Ninth National Space Symposium

NASA Astrophysics Data System (ADS)

Lipskin, Beth Ann; Patterson, Sara; Brescia, David A.; Burk, Donna; Flannery, Jack; St. John, Pat; Zimkas, Chuck

Proceedings of the Ninth National Space Symposium held 13-16 April 1993 by the United States Space Foundation are presented. Presentations made at the symposium are included. Topics discussed include: Change, Challenge and Opportunity; Washington Insiders: National Space Policy and Budget Issues; Civil Space: a Vision for the Future; Space Power for an Expanded Vision; Unparalled Launch Vehicle Propulsion Capabilities; National Security Space Issues; Perspectives on the Air Force in Space; Future Technology: Space Propulsion, Earth Observation and International Cooperation; Achieving Efficient Space Transportation; the Future in Space Exploration; Kids, Parents and Teachers are into Space; and Public Congressional Forum on Space - International Space Issues.

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 ...

A Safer, Easier, Faster Synthesis for CdSe Quantum Dot Nanocrystals

ERIC Educational Resources Information Center

Boatman, Elizabeth M.; Lisensky, George C.; Nordell, Karen J.

2005-01-01

The synthesis for CdSe quantum dot nanocrystals that vary in color and are a visually engaging way to demonstrate quantum effects in chemistry is presented. CdSe nanocrystals are synthesized from CdO and elemental Se using a kinetic growth method where particle size depends on reaction time.

Semiempirical and ab initio Calculations of Charged Species Used in the Physical Organic Chemistry Course.

ERIC Educational Resources Information Center

Gilliom, Richard D.

1989-01-01

Concentrates on the semiempirical methods MINDO/3, MNDO, and AMI available in the program AMPAC from the Quantum Chemistry Program Exchange at Indiana University. Uses charged ions in the teaching of computational chemistry. Finds that semiempirical methods are accurate enough for the general use of the bench chemist. (MVL)

Demystifying Introductory Chemistry. Part 1: Electron Configurations from Experiment.

ERIC Educational Resources Information Center

Gillespie, Ronald J.; And Others

1996-01-01

Presents suggestions for alternative presentations of some of the material that usually forms part of the introductory chemistry course. Emphasizes development of concepts from experimental results. Discusses electronic configurations and quantum numbers, experimental evidence for electron configurations, deducing the shell model from the periodic…

Laser induced damage in optical materials: tenth ASTM symposium.

PubMed

Glass, A J; Guenther, A H

1979-07-01

The tenth annual Symposium on Optical Materials for High Power Lasers (Boulder Damage Symposium) was held at the National Bureau of Standards in Boulder, Colorado, 12-14 September 1978. The symposium was held under the auspices of ASTM Committee F-1, Subcommittee on Laser Standards, with the joint sponsorship of NBS, the Defense Advanced Research Project Agency, the Department of Energy, and the Office of Naval Research. About 175 scientists attended, including representatives of the United Kingdom, France, Canada, Japan, West Germany, and the Soviet Union. The symposium was divided into sessions concerning the measurement of absorption characteristics, bulk material properties, mirrors and surfaces, thin film damage, coating materials and design, and breakdown phenomena. As in previous years, the emphasis of the papers presented was directed toward new frontiers and new developments. Particular emphasis was given to materials for use from 10.6 microm to the UV region. Highlights included surface characterization, thin film-substrate boundaries, and advances in fundamental laser-matter threshold interactions and mechanisms. The scaling of damage thresholds with pulse duration, focal area, and wavelength was also discussed. In commemoration of the tenth symposium in this series, a number of comprehensive review papers were presented to assess the state of the art in various facets of laser induced damage in optical materials. Alexander J. Glass of Lawrence Livermore Laboratory and Arthur H. Guenther of the Air Force Weapons Laboratory were co-chairpersons. The eleventh annual symposium is scheduled for 30-31 October 1979 at the National Bureau of Standards, Boulder, Colorado.

Proceedings of the Second Annual Symposium for Nondestructive Evaluation of Bond Strength

NASA Technical Reports Server (NTRS)

Roberts, Mark J. (Compiler)

1999-01-01

Ultrasonics, microwaves, optically stimulated electron emission (OSEE), and computational chemistry approaches have shown relevance to bond strength determination. Nonlinear ultrasonic nondestructive evaluation methods, however, have shown the most effectiveness over other methods on adhesive bond analysis. Correlation to changes in higher order material properties due to microstructural changes using nonlinear ultrasonics has been shown related to bond strength. Nonlinear ultrasonic energy is an order of magnitude more sensitive than linear ultrasound to these material parameter changes and to acoustic velocity changes caused by the acoustoelastic effect when a bond is prestressed. Signal correlations between non-linear ultrasonic measurements and initialization of bond failures have been measured. This paper reviews bond strength research efforts presented by university and industry experts at the Second Annual Symposium for Nondestructive Evaluation of Bond Strength organized by the NDE Sciences Branch at NASA Langley in November 1998.

3RD Symposium on Applied Surface Analysis.

DTIC Science & Technology

1982-03-01

2952 Newport Beach Research Center 500 Superior AvenueWilliam 0. Bingle Newport Beach , CA 92663 IBM (714) 759-2472 7.0. Box 6, T21 040-3 Endicott, NY...basketball, racquet ball, and handball . SYMPOSIUM ADMINISTRATION Symposium Chairmen John T. Grant University of Dayton Research Institute Dayton, Ohio T. W...R. K. Pancholy Hughes Aircraft Company Newport Beach Research Center 500 Superior Avenue Newport Beach , California 92663 714 759-2472 ABSTRACT To

PREFACE: XXXV Symposium on Nuclear Physics

NASA Astrophysics Data System (ADS)

Padilla-Rodal, E.; Bijker, R.

2012-09-01

Conference logo The XXXV Symposium on Nuclear Physics was held at Hotel Hacienda Cocoyoc, Morelos, Mexico from January 3-6 2012. Conceived in 1978 as a small meeting, over the years and thanks to the efforts of various organizing committees, the symposium has become a well known international conference on nuclear physics. To the best of our knowledge, the Mexican Symposium on Nuclear Physics represents the conference series with longest tradition in Latin America and one of the longest-running annual nuclear physics conferences in the world. The Symposium brings together leading scientists from all around the world, working in the fields of nuclear structure, nuclear reactions, physics with radioactive ion beams, hadronic physics, nuclear astrophysics, neutron physics and relativistic heavy-ion physics. Its main goal is to provide a relaxed environment where the exchange of ideas, discussion of new results and consolidation of scientific collaboration are encouraged. To celebrate the 35th edition of the symposium 53 colleagues attended from diverse countries including: Argentina, Australia, Canada, Japan, Saudi Arabia and USA. We were happy to have the active participation of Eli F Aguilera, Eduardo Andrade, Octavio Castaños, Alfonso Mondragón, Stuart Pittel and Andrés Sandoval who also participated in the first edition of the Symposium back in 1978. We were joined by old friends of Cocoyoc (Stuart Pittel, Osvaldo Civitarese, Piet Van Isacker, Jerry Draayer and Alfredo Galindo-Uribarri) as well as several first time visitors that we hope will come back to this scientific meeting in the forthcoming years. The scientific program consisted of 33 invited talks, proposed by the international advisory committee, which nicely covered the topics of the Symposium giving a balanced perspective between the experimental and the theoretical work that is currently underway in each line of research. Fifteen posters complemented the scientific sessions giving the opportunity

Reaching the hip-hop generation: Final (symposium proceedings) report

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

Not Available

The goal of this final (closing) report is to capture the flavor of the symposium held March 1 and 2, 1993 in New York City convened by Motivational Educational Entertainment, Inc. (MEE), a black-owned communications research, consulting, and video production company based in Philadelphia, Pennsylvania. The mission of MEE is to understand, reach, and positively affect inner-city youth. Traditional communication approaches from mainstream sources to at-risk youth often don`t account for the unique way youth communicate among themselves and how they relate to the media. This understanding, however, is crucial. To understand youth communication, the people who create and sendmore » both entertaining and educational messages to urban youth must be brought into the dialogue. The meeting in New York was intended to provide an important opportunity for senders to meet and evaluate the appropriateness and effectiveness of their messages. In addition, the MEE symposium provided a forum for the continuing public debate about what needs to be done to reach today`s urban teens. Included in this document is a description of symposium goals/objectives, symposium activities, the reaction to and analysis of the symposium, recommendations for future MEE courses of action, and an appendix containing copies of press articles.« less

Instructional Technology. Symposium 18. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

Three presentations are provided from Symposium 18, Instructional Technology, of the Academy of Human Resource Development (HRD) 2000 Conference Proceedings. "Strategies for Facilitating Interaction When Using Technology-Mediated Training Methods [TMTM]" (Jeffrey S. Lewis, Gary D. Geroy, Orlando Griego) focuses on differences between…

Workforce Diversity. Symposium 14. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

Three presentations are provided from Symposium 14, Workforce Diversity, of the Academy of Human Resource Development (HRD) 2000 Conference Proceedings. "Cross-Organizational vs. Localized Participation: A Case Study on Workplace Diversity Dialogues Implementation" (Martin B. Kormanik, Daniel A. Krieger, Timothy E. Tilghman) compares…

Management Development. Symposium 15. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

Three presentations are provided from Symposium 15, Management Development, of the Academy of Human Resource Development (HRD) 2000 Conference Proceedings. "Conceptualizing Global Leadership from Multiple Perspectives: An Analysis of Behavioral Ratings" (Allan H. Church) examines the underlying nature of global leadership behavior using…

Efficient Variational Quantum Simulator Incorporating Active Error Minimization

NASA Astrophysics Data System (ADS)

Li, Ying; Benjamin, Simon C.

2017-04-01

One of the key applications for quantum computers will be the simulation of other quantum systems that arise in chemistry, materials science, etc., in order to accelerate the process of discovery. It is important to ask the following question: Can this simulation be achieved using near-future quantum processors, of modest size and under imperfect control, or must it await the more distant era of large-scale fault-tolerant quantum computing? Here, we propose a variational method involving closely integrated classical and quantum coprocessors. We presume that all operations in the quantum coprocessor are prone to error. The impact of such errors is minimized by boosting them artificially and then extrapolating to the zero-error case. In comparison to a more conventional optimized Trotterization technique, we find that our protocol is efficient and appears to be fundamentally more robust against error accumulation.

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

PubMed

Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter

2012-08-07

: This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

PubMed Central

2012-01-01

This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications. PMID:22870956

Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water

ERIC Educational Resources Information Center

Gergely, John Robert

2009-01-01

Obtaining an accurate microscopic description of water structure and dynamics is of great interest to molecular biology researchers and in the physics and quantum chemistry simulation communities. This dissertation describes efforts to apply quantum Monte Carlo methods to this problem with the goal of making progress toward a fully "ab initio"…

Symposium overview: alterations in cytokine receptors by xenobiotics.

PubMed

Cohen, M D; Schook, L B; Oppenheim, J J; Freed, B M; Rodgers, K E

1999-04-01

A symposium entitled Alterations in Cytokine Receptors by Xenobiotics was held at the 37th Annual Meeting of the Society of Toxicology (SOT) in Seattle, Washington. The symposium was sponsored by the Immunotoxicology Specialty Section of SOT and was designed to present information on the effect of several different classes of xenobiotics on various aspects of receptor function (i.e., post-receptor signal transduction of receptor expression), or the involvement of cytokine receptors in the action of the toxicant under consideration. This symposium brought together scientists in the area of receptor immunobiology whose expertise in receptor modulation encompassed those major signaling agents involved in the normal immune response, i.e., proinflammatory cytokines, chemokines, interleukins, and interferons. The following is a summary of each of the individual presentations.

Manipulating the Surface Chemistry of Quantum Dots for Sensitive Ratiometric Fluorescence Detection of Sulfur Dioxide.

PubMed

Li, Huihui; Zhu, Houjuan; Sun, Mingtai; Yan, Yehan; Zhang, Kui; Huang, Dejian; Wang, Suhua

2015-08-11

Herein, we report a novel approach to the rapid visual detection of gaseous sulfur dioxide (SO2) by manipulating the surface chemistry of 3-aminopropyltriethoxysilane (APTS)-modified quantum dots (QDs) using fluorescent coumarin-3-carboxylic acid (CCA) for specific reaction with SO2. The CCA molecules are attached to the surface amino groups of the QDs through electrostatic attraction, thus the fluorescence of CCA is greatly suppressed because of the formation of an ion-pair complex between the ATPS-modified QDs and CCA. Such an interaction is vulnerable to SO2 because SO2 can readily react with surface amino groups to form strong charge-transfer complexes and subsequently release the strongly fluorescent CCA molecules. The mechanism has been carefully verified through a series of control experiments. Upon exposure to different amounts of SO2, the fluorescent color of the nanoparticle-based sensor displays continuously changes from red to blue. Most importantly, the approach owns high selectivity for SO2 and a tolerance of interference, which enables the sensor to detect SO2 in a practical application. Using this fluorescence-based sensing method, we have achieved a visual detection limit of 6 ppb for gaseous SO2.

Ninteenth Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

1985-01-01

The proceedings of the 19th Aerospace Mechanisms Symposium are reported. Technological areas covered include space lubrication, bearings, aerodynamic devices, spacecraft/Shuttle latches, deployment, positioning, and pointing. Devices for spacecraft docking and manipulator and teleoperator mechanisms are also described.

A Symposium on Career Information Systems: Issues for Reactions.

ERIC Educational Resources Information Center

Smith, Gerald C.; And Others

The document consists of three symposium addresses, pertaining to the provision and use of career information systems. Gerald C. Smith, Department of Labor, opened the symposium with an address on "Occupational Information systems: Uses, Developments, and Issues", which focused on career information systems currently being developed by the…

Knowledge Management. Symposium 36. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

Three presentations are provided from Symposium 36, Knowledge Management, of the Academy of Human Resource Development (HRD) 2000 Conference Proceedings. "Corporate Knowledge Management and New Challenges for HRD" (Hunseok Oh) identifies new challenges for HRD: training and developing knowledge workers, developing managers and team…

Quantum Dynamics in Biological Systems

NASA Astrophysics Data System (ADS)

Shim, Sangwoo

In the first part of this dissertation, recent efforts to understand quantum mechanical effects in biological systems are discussed. Especially, long-lived quantum coherences observed during the electronic energy transfer process in the Fenna-Matthews-Olson complex at physiological condition are studied extensively using theories of open quantum systems. In addition to the usual master equation based approaches, the effect of the protein structure is investigated in atomistic detail through the combined application of quantum chemistry and molecular dynamics simulations. To evaluate the thermalized reduced density matrix, a path-integral Monte Carlo method with a novel importance sampling approach is developed for excitons coupled to an arbitrary phonon bath at a finite temperature. In the second part of the thesis, simulations of molecular systems and applications to vibrational spectra are discussed. First, the quantum dynamics of a molecule is simulated by combining semiclassical initial value representation and density funcitonal theory with analytic derivatives. A computationally-tractable approximation to the sum-of-states formalism of Raman spectra is subsequently discussed.

Third annual symposium on Frontiers of Engineering: Reports on leading edge engineering from the 1997 NAE symposium

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

Hunziker, Janet

1998-06-01

This book is the third publication highlighting the presentations of the National Academy of Engineering's (NAE) symposium series, Frontiers of Engineering. The Third Annual NAE Symposium on Frontiers of Engineering was held September 18-20, 1997, at the Beckman Center in Irvine, California. The 101 emerging engineering leaders from industry, academia, and federal laboratories who attended the meeting heard presentations and discussed pioneering research and technical work in a variety of engineering fields. Symposium speakers were asked to prepare extended abstracts of their presentations, and those papers are contained herein. Fifteen papers are organized under the following five headings: biomechanics, sensorsmore » and control for manufacturing processes, safety and security issues, decision-making tools for design and manufacturing, and intelligent transportation systems. Talks focused on such topics as implant design and technology, design and application of optical fiber sensors, quadrupole resonance explosive detection systems, multicriteria evaluation of manufacturing performance, and automated highway systems. The after-dinner speech, which focused on today's rapid pace of change, is also included.« less

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

Cheng, Hai-Ping

The Sanibel Symposium 2014 was held February 16-21, 2014, at the King and Prince, St. Simons Island, GA. It was successful in bringing condensed-matter physicists and quantum chemists together productively to drive the emergence of those specialties. The Symposium had a significant role in preparing a whole generation of quantum theorists. The 54th Sanibel meeting looked to the future in two ways. We had 360⁰-View sessions to honor the exceptional contributions of Rodney Bartlett (70), Bill Butler (70), Yngve Öhrn (80), Fritz Schaefer (70), and Malcolm Stocks (70). The work of these five has greatly impacted several generations of quantummore » chemists and condensed matter physicists. The “360⁰” is the sum of their ages. More significantly, it symbolizes a panoramic view of critical developments and accomplishments in theoretical and computational chemistry and physics oriented toward the future. Thus, two of the eight 360⁰-View sessions focused specifically on younger scientists. The 360⁰-View program was the major component of the 2014 Sanibel meeting. Another four sessions included a sub-symposium on ab initio Simulations at Extreme Conditions, with focus on getting past the barriers of present-day Born-Oppenheimer molecular dynamics by advances in finite-temperature density functional theory, orbital-free DFT, and new all-numerical approaches.« less

Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

NASA Technical Reports Server (NTRS)

Jaffe, Richard; Han, Jie; Matsuda, Tsunetoshi; Yoon, Do; Langhoff, Stephen R. (Technical Monitor)

1997-01-01

Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

Developing Global Leaders for Research, Regulation, and Stewardship of Crop Protection Chemistry in the 21st Century.

PubMed

Unsworth, John B; Corsi, Camilla; Van Emon, Jeanette M; Farenhorst, Annemieke; Hamilton, Denis J; Howard, Cody J; Hunter, Robert; Jenkins, Jeffrey J; Kleter, Gijs A; Kookana, Rai S; Lalah, Joseph O; Leggett, Michael; Miglioranza, Karina S B; Miyagawa, Hisashi; Peranginangin, Natalia; Rubin, Baruch; Saha, Bipul; Shakil, Najam A

2016-01-13

To provide sufficient food and fiber to the increasing global population, the technologies associated with crop protection are growing ever more sophisticated but, at the same time, societal expectations for the safe use of crop protection chemistry tools are also increasing. The goal of this perspective is to highlight the key issues that face future leaders in crop protection, based on presentations made during a symposium titled "Developing Global Leaders for Research, Regulation and Stewardship of Crop Protection Chemistry in the 21st Century", held in conjunction with the IUPAC 13th International Congress of Pesticide Chemistry in San Francisco, CA, USA, during August 2014. The presentations highlighted the fact that leaders in crop protection must have a good basic scientific training and understand new and evolving technologies, are aware of the needs of both developed and developing countries, and have good communication skills. Concern is expressed over the apparent lack of resources to meet these needs, and ideas are put forward to remedy these deficiencies.

The structural chemistry of metallocorroles: combined X-ray crystallography and quantum chemistry studies afford unique insights.

PubMed

Thomas, Kolle E; Alemayehu, Abraham B; Conradie, Jeanet; Beavers, Christine M; Ghosh, Abhik

2012-08-21

Although they share some superficial structural similarities with porphyrins, corroles, trianionic ligands with contracted cores, give rise to fundamentally different transition metal complexes in comparison with the dianionic porphyrins. Many metallocorroles are formally high-valent, although a good fraction of them are also noninnocent, with significant corrole radical character. These electronic-structural characteristics result in a variety of fascinating spectroscopic behavior, including highly characteristic, paramagnetically shifted NMR spectra and textbook cases of charge-transfer spectra. Although our early research on corroles focused on spectroscopy, we soon learned that the geometric structures of metallocorroles provide a fascinating window into their electronic-structural characteristics. Thus, we used X-ray structure determinations and quantum chemical studies, chiefly using DFT, to obtain a comprehensive understanding of metallocorrole geometric and electronic structures. This Account describes our studies of the structural chemistry of metallocorroles. At first blush, the planar or mildly domed structure of metallocorroles might appear somewhat uninteresting particularly when compared to metalloporphyrins. Metalloporphyrins, especially sterically hindered ones, are routinely ruffled or saddled, but the missing meso carbon apparently makes the corrole skeleton much more resistant to nonplanar distortions. Ruffling, where the pyrrole rings are alternately twisted about the M-N bonds, is energetically impossible for metallocorroles. Saddling is also uncommon; thus, a number of sterically hindered, fully substituted metallocorroles exhibit almost perfectly planar macrocycle cores. Against this backdrop, copper corroles stand out as an important exception. As a result of an energetically favorable Cu(d(x2-y2))-corrole(π) orbital interaction, copper corroles, even sterically unhindered ones, are inherently saddled. Sterically hindered substituents

The Energetic Gamma-Ray Experiment Telescope (EGRET) Science Symposium

NASA Technical Reports Server (NTRS)

Fichtel, Carl E. (Editor); Hunter, Stanley D. (Editor); Sreekumar, Parameswaran (Editor); Stecker, Floyd W. (Editor)

1990-01-01

The principle purpose of this symposium is to provide the EGRET (Energetic Gamma-Ray Experiment Telescope) scientists with an opportunity to study and improve their understanding of high energy gamma ray astronomy. The Symposium began with the galactic diffusion radiation both because of its importance in studying galactic cosmic rays, galactic structure, and dynamic balance, and because an understanding of its characteristics is important in the study of galactic sources. The galactic objects to be reviewed included pulsars, bursts, solar flares, and other galactic sources of several types. The symposium papers then proceeded outward from the Milky Way to normal galaxies, active galaxies, and the extragalactic diffuse radiation.

The Third International Symposium on Space Terahertz Technology: Symposium proceedings

NASA Technical Reports Server (NTRS)

1992-01-01

Papers from the symposium are presented that are relevant to the generation, detection, and use of the terahertz spectral region for space astronomy and remote sensing of the Earth's upper atmosphere. The program included thirteen sessions covering a wide variety of topics including solid-state oscillators, power-combining techniques, mixers, harmonic multipliers, antennas and antenna arrays, submillimeter receivers, and measurement techniques.

Inorganic Chemistry Solutions to Semiconductor Nanocrystal Problems

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

Alvarado, Samuel R.; Guo, Yijun; Ruberu, T. Purnima A.

2014-03-15

The optoelectronic and chemical properties of semiconductor nanocrystals heavily depend on their composition, size, shape and internal structure, surface functionality, etc. Available strategies to alter these properties through traditional colloidal syntheses and ligand exchange methods place a premium on specific reaction conditions and surfactant combinations. In this invited review, we apply a molecular-level understanding of chemical precursor reactivity to reliably control the morphology, composition and intimate architecture (core/shell vs. alloyed) of semiconductor nanocrystals. We also describe our work aimed at achieving highly selective, low-temperature photochemical methods for the synthesis of semiconductor–metal and semiconductor–metal oxide photocatalytic nanocomposites. In addition, we describemore » our work on surface modification of semiconductor nanocrystal quantum dots using new approaches and methods that bypass ligand exchange, retaining the nanocrystal's native ligands and original optical properties, as well as on spectroscopic methods of characterization useful in determining surface ligand organization and chemistry. Using recent examples from our group and collaborators, we demonstrate how these efforts have lead to faster, wider and more systematic application of semiconductor nanocrystal-based materials to biological imaging and tracking, and to photocatalysis of unconventional substrates. We believe techniques and methods borrowed from inorganic chemistry (including coordination, organometallic and solid state chemistry) have much to offer in reaching a better understanding of the synthesis, functionalization and real-life application of such exciting materials as semiconductor nanocrystals (quantum dots, rods, tetrapods, etc.).« less

78 FR 20664 - 2013 Medical Countermeasures Initiative Regulatory Science Symposium

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-05

... DEPARTMENT OF HEALTH AND HUMAN SERVICES Food and Drug Administration [Docket No. FDA-2013-N-0001] 2013 Medical Countermeasures Initiative Regulatory Science Symposium AGENCY: Food and Drug... following meeting: 2013 Medical Countermeasures initiative (MCMi) Regulatory Science Symposium. The...

Proceedings of the National Gaming Council's Eleventh Annual Symposium.

ERIC Educational Resources Information Center

Kidder, Steven J.; Nafziger, Alyce W., Comp.

The Academic Games program (which aims at developing and testing simulation games for the schools) of the Center for Social Organization of Schools has sponsored this report of the proceedings of the National Gaming Council's Eleventh Annual Symposium. Sessions of the symposium considered simulations and games in education, management,…

PREFACE: Symposium 1: Advanced Structure Analysis and Characterization of Ceramic Materials

NASA Astrophysics Data System (ADS)

Yashima, Masatomo

2011-05-01

invited speakers, all the participants and organizing committee of the ICC3. I am pleased to publish the Proceedings of the Symposium 1 of ICC3. I hope that the papers contained in these Proceedings will prove helpful to Professors, researchers and students in improving the fields of Structure Analysis and Characterization of Ceramic Materials. Masatomo Yashima April 2011 Department of Chemistry and Materials Science, Graduate School of Science and Engineering, Tokyo Institute of Technology, Japan

The 1992 4th NASA SERC Symposium on VLSI Design

NASA Technical Reports Server (NTRS)

Whitaker, Sterling R.

1992-01-01

Papers from the fourth annual NASA Symposium on VLSI Design, co-sponsored by the IEEE, are presented. Each year this symposium is organized by the NASA Space Engineering Research Center (SERC) at the University of Idaho and is held in conjunction with a quarterly meeting of the NASA Data System Technology Working Group (DSTWG). One task of the DSTWG is to develop new electronic technologies that will meet next generation electronic data system needs. The symposium provides insights into developments in VLSI and digital systems which can be used to increase data systems performance. The NASA SERC is proud to offer, at its fourth symposium on VLSI design, presentations by an outstanding set of individuals from national laboratories, the electronics industry, and universities. These speakers share insights into next generation advances that will serve as a basis for future VLSI design.

Physical Chemistry for the Chemical and Biological Sciences (by Raymond Chang)

NASA Astrophysics Data System (ADS)

Pounds, Andrew

2001-05-01

This book does offer an alternative approach to physical chemistry that is particularly well suited for those who want to pursue a course of study more focused on the biological sciences. It could also be an excellent choice for schools that mainly serve preprofessional programs or for schools that have split physical chemistry tracks to independently serve the B.S. and B.A. degrees. Since the book focuses on single-variable mathematics, schools that require only one year of calculus for their chemistry degree could also think about adopting it. However, in general, the use of the text as a drop-in replacement for physical chemistry for the B.S. degree is questionable owing to its lack of focus on quantum mechanics and its implications for spectroscopy.

Proceedings of the third ISHS international symposium of plant genetic resources volume 1

USDA-ARS?s Scientific Manuscript database

The Third International ISHS Symposium on plant genetic resources occurred as Symposium 12 of the International Horticulture Congress in Lisbon, in August 2010. This symposium lasted4 days and emphasized new tools in plant genetic resource management. Six speakers gave invited presentations, and 30 ...

Proceedings of the third ISHS international symposium on plant genetic resources volume 2

USDA-ARS?s Scientific Manuscript database

The Third International ISHS Symposium on plant genetic resources occurred as Symposium 12 of the International Horticulture Congress in Lisbon, in August 2010. This symposium lasted4 days and emphasized new tools in plant genetic resource management. Six speakers gave invited presentations, and 30 ...

Laser induced damage in optical materials: ninth ASTM symposium.

PubMed

Glass, A J; Guenther, A H

1978-08-01

The Ninth Annual Symposium on Optical Materials for High Power Lasers (Boulder Damage Symposium) was held at the National Bureau of Standards in Boulder, Colorado, 4-6 October 1977. The symposium was under the auspices of ASTM Committee F-1, Subcommittee on Laser Standards, with the joint sponsorship of NBS, the Defense Advanced Research Project Agency, the Department of Energy (formerly ERDA), and the Office of Naval Research. About 185 scientists attended, including representatives of the United Kingdom, France, Canada, Australia, Union of South Africa, and the Soviet Union. The Symposium was divided into sessions concerning Laser Windows and Materials, Mirrors and Surfaces, Thin Films, Laser Glass and Glass Lasers, and Fundamental Mechanisms. As in previous years, the emphasis of the papers was directed toward new frontiers and new developments. Particular emphasis was given to materials for use from 10.6 microm to the uv region. Highlights included surface characterization, thin film-substrate boundaries, and advances in fundamental laser-matter threshold interactions and mechanisms. The scaling of damage thresholds with pulse duration, focal area, and wavelength were also discussed. Alexander J. Glass of Lawrence Livermore Laboratory and Arthur H. Guenther of the Air Force Weapons Laboratory were co-chairpersons. The Tenth Annual Symposium is scheduled for 12-14 September 1978 at the National Bureau of Standards, Boulder, Colorado.

Learning that Prepares for More Learning: Symbolic Mathematics in Physical Chemistry

ERIC Educational Resources Information Center

Zielinski, Theresa Julia

2004-01-01

The well-crafted templates are useful to learn the new concepts of chemistry. The templates focus on pressure-volume work, the Boltzmann distribution, the Gibbs free energy function, intermolecular potentials, the second virial coefficient and quantum mechanical tunneling.

Second Symposium on Protection Against Radiations in Space

NASA Technical Reports Server (NTRS)

Reetz, Arthur, Jr. (Editor)

1965-01-01

All space vehicles will be exposed to natural charged particle radiation fields. The effects and possible problems imposed by such radiations are of great concern to those actively engaged in the exploration of space. Materials and components, which may be damaged by the radiation, frequently can be replaced by more radiation resistant items; however, replacement systems are not always possible or practical and, hence, protective measures in the form of shielding must be employed. (One of the more radiation-sensitive systems to be flown in space is man himself.) Many groups are engaged in research on the attenuation and penetration of high-energy space radiation and on the development of methods for the design of shielding which affords protection against the radiation. The purpose of the Second Symposium on Protection Against Radiations in Space, like that of the First, was to bring these groups together to exchange information and share ideas. The First Symposium on the Protection Against Radiation Hazards in Space was held in Gatlinburg, Tenn., on November 5-7, 1962, and was sponsored by the NASA Manned Spacecraft Center, the Oak Ridge National Laboratory, and the American Nuclear Society. The proceedings of that symposium were published by the U.S. Atomic Energy Commission in a two volume report numbered TID-7652. Early in 1964, it became apparent that sufficient new information worthy of presentation in another symposium had been gathered. Because of its interest and role in space and related research, the U.S. Air Force joined NASA and AEC in the sponsorship of the Second Symposium at Gatlinburg in October 1964. The host, as before, was the Oak Ridge National Laboratory. These proceedings are the written record of the Second Symposium. Invited papers covering the space radiation environment, radiobiological effects, and radiation effects on materials and components comprised the first three sessions. By defining the radiation problems in space and providing

WavePacket: A Matlab package for numerical quantum dynamics.II: Open quantum systems, optimal control, and model reduction

NASA Astrophysics Data System (ADS)

Schmidt, Burkhard; Hartmann, Carsten

2018-07-01

WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schrödinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows, e.g., to simulate molecular quantum dynamics beyond the Born-Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semi-classical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry. Being highly versatile and offering visualization of quantum dynamics 'on the fly', WavePacket is well suited for teaching or research projects in atomic, molecular and optical physics as well as in physical or theoretical chemistry. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] which dealt with closed quantum systems and discrete variable representations, the present Part II focuses on the dynamics of open quantum systems, with Lindblad operators modeling dissipation and dephasing. This part also describes the WavePacket function for optimal control of quantum dynamics, building on rapid monotonically convergent iteration methods. Furthermore, two different approaches to dimension reduction implemented in WavePacket are documented here. In the first one, a balancing transformation based on the concepts of controllability and observability Gramians is used to identify states that are neither well controllable nor well observable. Those states are either truncated or averaged out. In the other approach, the H2-error for a given reduced dimensionality is minimized by H2 optimal model reduction techniques, utilizing a bilinear iterative rational Krylov algorithm. The present work describes the MATLAB version of WavePacket 5.3.0 which is hosted and further developed at the Sourceforge platform, where also extensive Wiki-documentation as well as numerous

Force XXI: Directions in Digitization - Symposium Report.

DTIC Science & Technology

1996-08-21

J. KWINN, JR. LTC DAVID W. HUTCHISON COL JAMES L. KAYS 7 . PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) USMA OPERATIONS RESEARCH CENTER WEST...I would also like to acknowledge the many people who worked hard to put on this symposium: Colonel James L. Kays for providing the vision, faith...Appendix D-5: Organi2ation D-5-1 Appendix D-6: Interoperability D-6-1 Appendix D- 7 : Readiness D- 7 -1 Annex E: Transcripts from Symposium E-l Annex F

Comparative gut physiology symposium: The microbe-gut-brain axis

USDA-ARS?s Scientific Manuscript database

The Comparative Gut Physiology Symposium titled “The Microbe-Gut-Brain Axis” was held at the Joint Annual Meeting of the American Society of Animal Science and the American Dairy Science Association on Thursday, July 21, 2016, in Salt Lake City Utah. The goal of the symposium was to present basic r...

PROCEEDINGS: THE 1992 GREENHOUSE GAS EMISSIONS AND MITIGATION RESEARCH SYMPOSIUM

EPA Science Inventory

The report documents the 1992 Greenhouse Gas Emissions and Mitigation Research Symposium held in Washington, DC, August 18-20, 1992. The symposium provided a forum for exchange of technical information on global change emissions and potential mitigation technologies. The primary ...

Research Symposium I

NASA Technical Reports Server (NTRS)

2004-01-01

The proceedings of this symposium consist of abstracts of talks presented by interns at NASA Glenn Research Center (GRC). The interns assisted researchers at GRC in projects which primarily address the following topics: aircraft engines and propulsion, spacecraft propulsion, fuel cells, thin film photovoltaic cells, aerospace materials, computational fluid dynamics, aircraft icing, management, and computerized simulation.

Consequence Management Symposium

DTIC Science & Technology

2001-09-01

AND SUBTITLE Consequence Management Symposium 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e...log i cal agents and their effects was deemed essen tial for “first respond ers,” includ ing emer gency medi cal and hospi tal prac ti tio ners

The Application of Computational Chemistry to Problems in Mass Spectrometry

EPA Science Inventory

Quantum chemistry is capable of calculating a wide range of electronic and thermodynamic properties of interest to a chemist or physicist. Calculations can be used both to predict the results of future experiments and to aid in the interpretation of existing results. This paper w...

Organizational Change. Symposium 11. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

This packet contains three papers from a symposium on organizational change. The first paper, "Kaizen Blitz: Rapid Learning to Facilitate Immediate Organizational Improvements" (Robert B. Gudgel, Fred C. Feitler), describes rapid and dramatic improvement in the organizational performance of a manufacturing firm after use of a series of…

Action Learning. Symposium 21. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

This document contains three papers from a symposium on action learning that was conducted as part of a conference on human resource development (HRD). "Searching for Meaning in Complex Action Learning Data: What Environments, Acts, and Words Reveal" (Verna J. Willis) analyzes complex action learning documents produced as course…

Work Motivation. Symposium 33. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

Three presentations are provided from Symposium 33, Work Motivation, of the Academy of Human Resource Development (HRD) 2000 Conference Proceedings. "An Attitudinal Examination of the Role of HRD in Voluntary Turnover in Public Service Organizations" (Kenneth R. Bartlett, William R. McKinney) compares public service managers who voluntarily left…

Career Development. Symposium 34. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

Three presentations are provided from Symposium 34, Career Development, of the Academy of Human Resource Development (HRD) 2000 Conference Proceedings. "Emerging Career Development Needs as Reported by Adult Students at Four Ohio Institutions of Higher Education: A Qualitative Study" (Kathryn S. Hoff) reports 4 major themes emerged from…

SYMPOSIUM ON REMOTE SENSING IN THE POLAR REGIONS

DTIC Science & Technology

The Arctic Institute of North America long has been interested in encouraging full and specific attention to applications of remote sensing to polar...research problems. The major purpose of the symposium was to acquaint scientists and technicians concerned with remote sensing with some of the...special problems of the polar areas and, in turn, to acquaint polar scientists with the potential of the use of remote sensing . The Symposium therefore was

Experimental Facilities and Aircraft Certification, International Symposium Proceedings

DTIC Science & Technology

1995-08-01

Symposium were Russian and English with providing simultaneous translation at the plenary ses- sions. The Symposium Proceedings are published in English...interstate memo- randum, signed on 30 June 1995 by V.S. Chernomyrdin and A.Gore, which was mentioned in the first part of this report. Simultaneously with this...mode by means of correction determination and trans- mission of such data to aircraft; - bench for both pilots ejection. Development of simultaneous

PREFACE: 4th International Symposium on Instrumentation Science and Technology (ISIST'2006)

NASA Astrophysics Data System (ADS)

Jiubin, Tan

2006-10-01

On behalf of the International Program Committee of ISIST'2006 and the symposium coordinators, I would like to thank all the participants for their presence at the 4th International Symposium on Instrumentation Science and Technology (ISIST'2006), a platform for scientists, researchers and experts from different parts of the world to present their achievements and to exchange their views on ways and means to further develop modern instrumentation science and technology. In the present information age, instrumentation science and technology is playing a more and more important role, not only in the acquisition and conversion of information at the very beginning of the information transformation chain, but also in the transfer, manipulation and utilization of information. It provides an analysis and test means for bioengineering, medical engineering, life science, environmental engineering and micro/nanometer technology, and integrates these disciplines to form new subdivisions of their own. The major subject of the symposium is crossover and fusion between instrumentation science and technology and other sciences and technologies. ISIST'2006 received more than 800 full papers from 12 countries and regions, from which 300 papers were finally selected by the international program committee for inclusion in the proceedings of ISIST'2006, published in 2 volumes. The major topics include instrumentation basic theory and methodology, sensors and conversion technology, signal and image processing, instruments and systems, laser and optical fiber instrumentation, advanced optical instrumentation, optoelectronics instrumentation, MEMS, nanotechnology and instrumentation, biomedical and environmental instrumentation, automatic test and control. The International Symposium on Instrumentation Science and Technology (ISIST) is sponsored by ICMI, NSFC, CSM, and CIS, and organized by ICMI, HIT and IC-CSM, and held every two years. The 1st symposium was held in LuoYang, China in

Symposium on Population and Human Rights.

PubMed

1981-06-01

The objectives of the Symposium on Population and Human Rights, held at the Vienna International Center during June 1981, included the following: to review the progress or lack thereof in the observance of human rights in the context of demographic, economic and social conditions and changes since the Amsterdam Symposium of 1974; to review leading population trends and policy changes since 1974 and also examine some possible implications of recent development in the field of medicine, biology, and genetic engineering; and to identify which conceptions of human rights relating to demographic phenomenon are appropriate for today's population problems and to formulate guidelines and standards suitable for these problems. The agenda for the Symposium, attended by about 27 distinguished jurists and demographers, covered the following items: human rights and population trends and policies; morbidity/mortality and human rights; fertility and human rights; internal migration and human rights; status of women, population, and human rights; and new institutional functions in the area of human rights and population. The following were among the main themes and recommendations of the Symposium: 1) the problems of human rights should be contextually handled in such a way as to take adequate account of prevailing socioeconomic and cultural conditions; 2) the realization of a positive right to individual and social development is often impeded, particularly in developing areas, by the prevalence of high mortality, malnutrition, and inadequate health services; 3) policies designed to influence fertility should, within the framework of general population policies, be part of the national strategy for general development; 4) the Symposium recognized the problems of monitoring and appraising the observance or violation of human rights as they relate to the rights of the individual to free movement and residence and the rights to work and decent living; 5) considering the significant

Review of Waste Management Symposium 2007, Tucson, AZ, USA

DOE PAGES

Luna, Robert E.; Yoshimura, R. H.

2007-03-01

The Waste Management Symposium 2007 is the most recent in a long series that has been held at Tucson, Arizona. The meeting has become extremely popular as a venue for technical exchange, marketing, and networking involving upward of 1800 persons involved with various aspects of radioactive waste management. However, in a break with tradition, the symposium organizers reported that next year’s Waste Management Symposium would be held at the Phoenix, AZ convention center. Additionally, most of the WM07 sessions dealt with the technical and institutional issues relating to the resolution of waste disposal and processing challenges, including a number ofmore » sessions dealing with related transport activities.« less

Support vector machine regression (LS-SVM)--an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?

PubMed

Balabin, Roman M; Lomakina, Ekaterina I

2011-06-28

A multilayer feed-forward artificial neural network (MLP-ANN) with a single, hidden layer that contains a finite number of neurons can be regarded as a universal non-linear approximator. Today, the ANN method and linear regression (MLR) model are widely used for quantum chemistry (QC) data analysis (e.g., thermochemistry) to improve their accuracy (e.g., Gaussian G2-G4, B3LYP/B3-LYP, X1, or W1 theoretical methods). In this study, an alternative approach based on support vector machines (SVMs) is used, the least squares support vector machine (LS-SVM) regression. It has been applied to ab initio (first principle) and density functional theory (DFT) quantum chemistry data. So, QC + SVM methodology is an alternative to QC + ANN one. The task of the study was to estimate the Møller-Plesset (MPn) or DFT (B3LYP, BLYP, BMK) energies calculated with large basis sets (e.g., 6-311G(3df,3pd)) using smaller ones (6-311G, 6-311G*, 6-311G**) plus molecular descriptors. A molecular set (BRM-208) containing a total of 208 organic molecules was constructed and used for the LS-SVM training, cross-validation, and testing. MP2, MP3, MP4(DQ), MP4(SDQ), and MP4/MP4(SDTQ) ab initio methods were tested. Hartree-Fock (HF/SCF) results were also reported for comparison. Furthermore, constitutional (CD: total number of atoms and mole fractions of different atoms) and quantum-chemical (QD: HOMO-LUMO gap, dipole moment, average polarizability, and quadrupole moment) molecular descriptors were used for the building of the LS-SVM calibration model. Prediction accuracies (MADs) of 1.62 ± 0.51 and 0.85 ± 0.24 kcal mol(-1) (1 kcal mol(-1) = 4.184 kJ mol(-1)) were reached for SVM-based approximations of ab initio and DFT energies, respectively. The LS-SVM model was more accurate than the MLR model. A comparison with the artificial neural network approach shows that the accuracy of the LS-SVM method is similar to the accuracy of ANN. The extrapolation and interpolation results show that LS-SVM is

Los Alamos Quantum Dots for Solar, Display Technology

ScienceCinema

Klimov, Victor

2018-05-01

Quantum dots are ultra-small bits of semiconductor matter that can be synthesized with nearly atomic precision via modern methods of colloidal chemistry. Their emission color can be tuned by simply varying their dimensions. Color tunability is combined with high emission efficiencies approaching 100 percent. These properties have recently become the basis of a new technology – quantum dot displays – employed, for example, in the newest generation of e-readers and video monitors.

Sixth Symposium on Chemical Evolution and the Origin and Evolution of Life

NASA Technical Reports Server (NTRS)

Acevedo, Sara (Editor); DeVincenzi, Donald L. (Editor); Chang, Sherwood (Editor)

1998-01-01

The 6th Symposium on Chemical Evolution and the Origin and Evolution of Life was convened at NASA Ames Research Center, November 17-20, 1997. This Symposium is convened every three years under the auspices of NASA's Exobiology Program Office. All Principal Investigators funded by this Program present their most recent research accomplishments at the Symposium. Scientific papers were presented in the following areas: cosmic evolution of the biogenic elements, prebiotic evolution (both planetary and chemical), evolution of early organisms and evolution of organisms in extreme environments, solar system exploration, and star and planet formation. The Symposium was attended by over 200 scientists from NASA centers and Universities nationwide.

Electron-Phonon Systems on a Universal Quantum Computer

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

Macridin, Alexandru; Spentzouris, Panagiotis; Amundson, James

We present an algorithm that extends existing quantum algorithms forsimulating fermion systems in quantum chemistry and condensed matter physics toinclude phonons. The phonon degrees of freedom are represented with exponentialaccuracy on a truncated Hilbert space with a size that increases linearly withthe cutoff of the maximum phonon number. The additional number of qubitsrequired by the presence of phonons scales linearly with the size of thesystem. The additional circuit depth is constant for systems with finite-rangeelectron-phonon and phonon-phonon interactions and linear for long-rangeelectron-phonon interactions. Our algorithm for a Holstein polaron problem wasimplemented on an Atos Quantum Learning Machine (QLM) quantum simulatoremployingmore » the Quantum Phase Estimation method. The energy and the phonon numberdistribution of the polaron state agree with exact diagonalization results forweak, intermediate and strong electron-phonon coupling regimes.« less

Proceedings of the Symposium on Nondestructive Testing of Wood.

Treesearch

1964-01-01

This report summarizes the main points considered and the conclusions reached during the Symposium on Nondestructive Testing, October 7 to 9, 1963, at the Forest Products Laboratory. The purpose of this symposium was to bring research and industry leaders together to examine what is being done in nondestructive testing and discuss its applications to the wood products...

STATIONARY COMBUSTION NOX CONTROL: A SUMMARY OF THE 1991 SYMPOSIUM

EPA Science Inventory

The 1991 Symposium on Stationary Combustion NOX Control was held March 25-28,1991 in Washington, DC. The sixth meeting in a biennial series, the Symposium was cosponsored by the Electric Power Research Institute (EPRI) and the U.S. Environmental Protection Agency (EPA). Approxima...

Quantum Dot Surface Engineering: Toward Inert Fluorophores with Compact Size and Bright, Stable Emission

PubMed Central

Lim, Sung Jun; Ma, Liang; Schleife, André; Smith, Andrew M.

2016-01-01

The surfaces of colloidal nanocrystals are complex interfaces between solid crystals, coordinating ligands, and liquid solutions. For fluorescent quantum dots, the properties of the surface vastly influence the efficiency of light emission, stability, and physical interactions, and thus determine their sensitivity and specificity when they are used to detect and image biological molecules. But after more than 30 years of study, the surfaces of quantum dots remain poorly understood and continue to be an important subject of both experimental and theoretical research. In this article, we review the physics and chemistry of quantum dot surfaces and describe approaches to engineer optimal fluorescent probes for applications in biomolecular imaging and sensing. We describe the structure and electronic properties of crystalline facets, the chemistry of ligand coordination, and the impact of ligands on optical properties. We further describe recent advances in compact coatings that have significantly improved their properties by providing small hydrodynamic size, high stability and fluorescence efficiency, and minimal nonspecific interactions with cells and biological molecules. While major progress has been made in both basic and applied research, many questions remain in the chemistry and physics of quantum dot surfaces that have hindered key breakthroughs to fully optimize their properties. PMID:28344357

Fourth International Symposium on Long-Range Sound Propagation

NASA Technical Reports Server (NTRS)

Willshire, William L., Jr. (Compiler)

1990-01-01

Long range sound propagation is an aspect of many acoustical problems ranging from en route aircraft noise to the acoustic detection of aircraft. Over the past decade, the University of Mississippi and the Open University of England, together with a third institution, have held a symposium approx. every 2 years so that experts in the field of long range propagation could exchange information on current research, identify areas needing additional work, and coordinate activities as much as possible. The Fourth International Symposium on Long Range Sound Propagation was jointly sponsored by the University of Mississippi, the Open University of England, and NASA. Papers were given in the following areas: ground effects on propagation; infrasound propagation; and meteorological effects on sound propagation. A compilation of the presentations made at the symposium is presented along with a list of attendees, and the agenda.

Birch symposium proceedings

Treesearch

W.T. Doolittle; P.E. Bruns

1969-01-01

This symposium on yellow and paper birch is the third in a series of meetings devoted to discussion of our fine hardwood timber species. The first meeting, held at Carbondale, Illinois, in 1966, dealt with black walnut. The second, held at Houghton, Michigan, in 1968, dealt with sugar maple. The purpose of this third meeting is to bring together our present knowledge...

Cross-Cultural HRD. Symposium.

ERIC Educational Resources Information Center

2002

The first of three papers from this symposium on cross-cultural human resource development (HRD), "Determinants of Supply of Technical Training Opportunities for Human Capital Development in Kenya" (Moses Waithanji Ngware, Fredrick Muyia Nafukho) reports findings from interviews of technical training institute department heads in Kenya…

Standards and Certification. Symposium.

ERIC Educational Resources Information Center

2002

This document contains three papers from a symposium on standards and certification in human resource development (HRD). "Implementing Management Standards in the UK" (Jonathan Winterton, Ruth Winterton) reports on a study that explored the implementation of management standards in 16 organizations and identified 36 key themes and…

Recruitment and Training. Symposium.

ERIC Educational Resources Information Center

2002

This document contains three papers from a symposium on recruitment and training. "College Choice: The State of Marketing and Effective Student Recruitment Strategies" (Fredrick Muyia Nafukho, Michael F. Burnett) reports on a study of the recruitment strategies used by Louisiana State University's admissions office and College of…

University HRD Programs. Symposium.

ERIC Educational Resources Information Center

2002

This symposium is comprised of four papers on university human resource development (HRD) programs. "Passions for Excellence: HRD Graduate Programs at United States Universities" (K. Peter Kuchinke) presents an analysis of case studies that reveals convergent and divergent themes related to the genesis of programs and subsequent…

The Seventh Biennial Berry Health Benefits Symposium.

PubMed

Seeram, Navindra P; Burton-Freeman, Britt

2018-01-24

Research advancing current scientific understanding of the health benefits of berries continues to increase. The Berry Health Benefits Symposium (BHBS) is a biennial meeting highlighting the most recent berry health benefits research from all over the world. Pismo Beach, California was the venue for the seventh biennial BHBS in 2017, and featured oral invited papers on heart health and healthy aging, gut/microbiome health, brain aging, inflammation, cancer prevention, berry special topics, technology and chemistry. These thematic health areas, while not exhaustive, characterize the state of berry health benefits science. The advancing field now encompasses human efficacy trials along with the most recent animal model and cell culture work elucidating mechanisms of action. Similar to past meetings, the research findings at the 2017 BHBS primarily focused on blackberries, blueberries, red raspberries, black raspberries, cranberries, and strawberries. However, research on other berry fruits, such as chokeberry (aronia berry), cloudberry, and bilberry were also covered. The BHBS continues to be a leading forum for interactions between scientists and berry industry stakeholders. The cluster of papers in this issue represents a snapshot of presentations at the 2017 BHBS, which support the positive biological effects of berries on human health and disease risk reduction.

Quantum information processing with superconducting circuits: a review.

PubMed

Wendin, G

2017-10-01

During the last ten years, superconducting circuits have passed from being interesting physical devices to becoming contenders for near-future useful and scalable quantum information processing (QIP). Advanced quantum simulation experiments have been shown with up to nine qubits, while a demonstration of quantum supremacy with fifty qubits is anticipated in just a few years. Quantum supremacy means that the quantum system can no longer be simulated by the most powerful classical supercomputers. Integrated classical-quantum computing systems are already emerging that can be used for software development and experimentation, even via web interfaces. Therefore, the time is ripe for describing some of the recent development of superconducting devices, systems and applications. As such, the discussion of superconducting qubits and circuits is limited to devices that are proven useful for current or near future applications. Consequently, the centre of interest is the practical applications of QIP, such as computation and simulation in Physics and Chemistry.

Quantum information processing with superconducting circuits: a review

NASA Astrophysics Data System (ADS)

Wendin, G.

2017-10-01

During the last ten years, superconducting circuits have passed from being interesting physical devices to becoming contenders for near-future useful and scalable quantum information processing (QIP). Advanced quantum simulation experiments have been shown with up to nine qubits, while a demonstration of quantum supremacy with fifty qubits is anticipated in just a few years. Quantum supremacy means that the quantum system can no longer be simulated by the most powerful classical supercomputers. Integrated classical-quantum computing systems are already emerging that can be used for software development and experimentation, even via web interfaces. Therefore, the time is ripe for describing some of the recent development of superconducting devices, systems and applications. As such, the discussion of superconducting qubits and circuits is limited to devices that are proven useful for current or near future applications. Consequently, the centre of interest is the practical applications of QIP, such as computation and simulation in Physics and Chemistry.

Theoretical Studies of the Extraterrestrial Chemistry of Biogenic Elements and Compounds

NASA Technical Reports Server (NTRS)

Woon, D. E.

1998-01-01

The report discusses modeling gas-grain chemistry with ab initio quantum chemical cluster calculations which include heterogeneous hydrogenation of CO and H2CO on icy grain mantles, and ammonia-catalyzed, water-enhanced polymerization of formaldehyde in laboratory studies of astrophysical ices.

The 1975 Ride Quality Symposium

NASA Technical Reports Server (NTRS)

1975-01-01

A compilation is presented of papers reported at the 1975 Ride Quality Symposium held in Williamsburg, Virginia, August 11-12, 1975. The symposium, jointly sponsored by NASA and the United States Department of Transportation, was held to provide a forum for determining the current state of the art relative to the technology base of ride quality information applicable to current and proposed transportation systems. Emphasis focused on passenger reactions to ride environment and on implications of these reactions to the design and operation of air, land, and water transportation systems acceptable to the traveling public. Papers are grouped in the following five categories: needs and uses for ride quality technology, vehicle environments and dynamics, investigative approaches and testing procedures, experimental ride quality studies, and ride quality modeling and criteria.

Meeting Report: International Symposium on the Genetics of Aging and Life History II

PubMed Central

Lee, Seung‐Jae V.; Nam, Hong Gil

2015-01-01

The second International Symposium on the Genetics of Aging and Life History was held at the campus of Daegu Gyeongbuk Institute of Science and Technology (DGIST), Daegu, South Korea, from May 14 to 16, 2014. Many leading scientists in the field of aging research from all over the world contributed to the symposium by attending and presenting their recent work and thoughts. The aim of the symposium was to stimulate international collaborations and interactions among scientists who work on the biology of aging. In the symposium, the most recent and exciting work on aging research was presented, covering a wide range of topics, including the genetics of aging, age‐associated diseases, and cellular senescence. The work was conducted in various organisms, including C. elegans, mice, plants, and humans. Topics covered in the symposium stimulated discussion of novel directions for future research on aging. The meeting ended with a commitment for the third International Symposium on the Genetics of Aging and Life History, which will be held in 2016. PMID:26115541

Meeting Report: International Symposium on the Genetics of Aging and Life History II.

PubMed

Artan, Murat; Hwang, Ara B; Lee, Seung V; Nam, Hong Gil

2015-06-01

The second International Symposium on the Genetics of Aging and Life History was held at the campus of Daegu Gyeongbuk Institute of Science and Technology (DGIST), Daegu, South Korea, from May 14 to 16, 2014. Many leading scientists in the field of aging research from all over the world contributed to the symposium by attending and presenting their recent work and thoughts. The aim of the symposium was to stimulate international collaborations and interactions among scientists who work on the biology of aging. In the symposium, the most recent and exciting work on aging research was presented, covering a wide range of topics, including the genetics of aging, age-associated diseases, and cellular senescence. The work was conducted in various organisms, includingC. elegans, mice, plants, and humans. Topics covered in the symposium stimulated discussion of novel directions for future research on aging. The meeting ended with a commitment for the third International Symposium on the Genetics of Aging and Life History, which will be held in 2016.

1979 international symposium on lepton and photon interactions at high energies

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

Kirk, T.B.W.; Abarbanel, H.D.I.

1979-01-01

This symposium on Leptons and Photons is ninth in the series of biannual meetings which began at Cambridge, Massachusetts, in 1963. Abstracts of individual items from the symposium were prepared separately for the data base. (GHT)

Quantum Mechanical Calculations in Collaborations with Experimental Chemistry: The Theoretical Organic Chemistry Perspective

NASA Astrophysics Data System (ADS)

Nguyen, Quynh Nhu Ngoc

The results of quantum chemical calculations reveal that polyanionic gallium-based cages accelerate cyclization reactions of pentadienyl alcohols by significantly increasing basicity of the substrate hydroxyl group. The energy barrier for cyclization of the pentadienyl cation after water loss is already low in the background reaction and is altered fairly little by the cage. The calculations for other non-alcohol substrates also suggest that the cage increases the basicity of amine and phosphine groups, though to a lesser extend comparing to the alcohol substrate. Due to their twisting patterns, alpha-helical peptides are known to have overall "macrodipoles" along the principal axes as the result of the backbone carbonyl groups pointing toward the C-terminus. As the dipoles have implications in helical bundles, interactions with lipid bilayers, and distribution of charge, chemists have long been interested in employing the macrodipole in modifications of peptides' catalytic activities. In this studied, we examined the impact of both global and local noncovalent interactions between peptide catalysts and substrates in the first transesterification step, in hope of designing a better peptide catalysts to aid in ester metabolism. Quantum mechanical calculations helped predict whether the targeted medium-sized cyclic peptide products would more likely be the major products, before the experimental team invested extensive resources and time to carry out the syntheses. Many systems were found to favor the medium-sized cyclic peptides, whereas one system was predicted to result in polycyclic product, and the latter experimental observations agreed with these predictions. Naturally occurring cyclic peptides display various biological activities due to their diverse structures. Understanding the dominant structures of these peptides could help give insight into protein-protein interactions or substrate-protein binding. With the experimental NMR data obtained for the

Welcome to the sudden oak death third science symposium

Treesearch

Susan J. Frankel

2008-01-01

On behalf of the United States Department of Agriculture (USDA)-Forest Service, Pacific Southwest Research Station and the California Oak Mortality Task Force, it is my pleasure to welcome you to the Sudden Oak Death Third Science Symposium. Looking back at the first sudden oak death science symposium held in Monterey in December 2002, it is amazing to see how far we...

Cheminformatics and Computational Chemistry: A Powerful ...

EPA Pesticide Factsheets

The registration of new chemicals under the Toxicological Substances Control Act (TSCA) and new pesticides under the Federal Insecticide, Fungicide, and Rodenticide Act (FIFRA) requires knowledge of the process science underlying the transformation of organic chemicals in natural ecosystems. The purpose of this presentation is to demonstrate how cheminformatics using chemical terms language in combination with the output of physicochemical property calculators can be employed to encode this knowledge and make it available to the appropriate decision makers. The encoded process science is realized through the execution of reaction libraries in simulators such as EPA’s Chemical Transformation Simulator (CTS). In support of the CTS, reaction libraries have or are currently being developed for a number of transformation processes including hydrolysis, abiotic reduction, photolysis and disinfection by-product formation. Examples of how the process science available in the peer-reviewed literature is being encoded will be presented. Presented at the 252nd American Chemical Society National Meeting:Aquatic Chemistry: Symposium in Honor of Professor Alan T. Stone

Physiology and Endocrinology Symposium. Factors controlling puberty in beef heifers

USDA-ARS?s Scientific Manuscript database

The Physiology and Endocrinology Symposium on “Factors controlling puberty in beef heifers” was held at the joint annual meeting of the American Dairy Science Association and the American Society of Animal Science in New Orleans, Louisiana, USA, July 10 to 14, 2011. The objective of the symposium w...

Team Based Work. Symposium.

ERIC Educational Resources Information Center

2002

This document contains three papers from a symposium on team-based work in human resource development (HRD). "Toward Transformational Learning in Organizations: Effects of Model-II Governing Variables on Perceived Learning in Teams" (Blair K. Carruth) summarizes a study that indicated that, regardless of which Model-II variable (valid…

Tools in HRD. Symposium.

ERIC Educational Resources Information Center

2002

This document contains three papers from a symposium on tools in human resource development (HRD). "Game Theory Methodology in HRD" (Thomas J. Chermack, Richard A. Swanson) explores the utility of game theory in helping the HRD profession address the complexity of integrating multiple theories for disciplinary understanding and…

Competencies in HRD. Symposium.

ERIC Educational Resources Information Center

2002

This symposium is comprised of three papers on competencies in human resource development (HRD). "The Development of a Competency Model and Assessment Instrument for Public Sector Leadership and Management Development" (Sharon S. Naquin, Elwood F. Holton III) reports on a streamlined methodology and process used to develop a competency…

Efficient hybrid-symbolic methods for quantum mechanical calculations

NASA Astrophysics Data System (ADS)

Scott, T. C.; Zhang, Wenxing

2015-06-01

We present hybrid symbolic-numerical tools to generate optimized numerical code for rapid prototyping and fast numerical computation starting from a computer algebra system (CAS) and tailored to any given quantum mechanical problem. Although a major focus concerns the quantum chemistry methods of H. Nakatsuji which has yielded successful and very accurate eigensolutions for small atoms and molecules, the tools are general and may be applied to any basis set calculation with a variational principle applied to its linear and non-linear parameters.

FIFTH NHEERL SYMPOSIUM FLYER -- INDICATORS IN HEALTH AND ECOLOGICAL RISK ASSESSMENT

EPA Science Inventory

Announcement for NHEERL Fifth Symposium - Indicators in Health and Ecological Risk Assessment. The purpose of the symposium is to address assessment of risk to public health or environmental resources which requires competent characterization of stressors and corresponding effec...

FIFTH NHEERL SYMPOSIUM POSTER -- INDICATORS IN HEALTH AND ECOLOGICAL RISK ASSESSMENT

EPA Science Inventory

Poster for announcing NHEERL Fifth Symposium - Indicators in Health and Ecological Risk Assessment. The purpose of the symposium is to address assessment of risk to public health or environmental resources which requires competent characterization of stressors and corresponding ...

Conference report: Seventh Exploratory Measurement Science Group Symposium.

PubMed

Cappell, Joanna; Karim, Muhammed; Goodwin, Richard

2011-01-01

The impressive 18th Century Ardgour House again played host to the seventh annual Exploratory Measurement Science Group Symposium. The Symposium was organised as a study retreat for young and established scientists who share a common interest in the development and application of advanced analytical instrumentation. Speakers from a wide range of backgrounds in academia, industry and government were invited to present and discuss their research interests surrounded by the stunning Highland scenery of Fort William.

Li-Fraumeni syndrome: Discovery and future challenges - Joseph Fraumeni Symposium

Cancer.gov

In May 2014, NCI’s Division of Cancer Epidemiology and Genetics (DCEG) hosted Cancer Epidemiology: From Pedigrees to Populations, a scientific symposium honoring 50 years of visionary leadership by Dr. Joseph F. Fraumeni, Jr., the founding Director of DCEG. In this video, Dr. Stephen Chanock of NCI provides opening remarks. Dr. David Schottenfeld of the University of Michigan moderates a session on the search for cancer susceptibility genes. Dr. Louise Strong of University of Texas MD Anderson Cancer Center speaks about the discovery and future challenges of Li-Fraumeni syndrome research. For more information on this symposium, visit http://dceg.cancer.gov/news-events/Fraumeni-symposium-speakers.

Symposium Review: Metal and Polymer Matrix Composites at MS&T 2013

NASA Astrophysics Data System (ADS)

Gupta, Nikhil; Paramsothy, Muralidharan

2014-06-01

This article reflects on the presentations made during the Metal and Polymer Matrix Composites symposium at Materials Science and Technology 2013 (MS&T'13) held in Montreal (Quebec, Canada) from October 27 to 31. The symposium had three sessions on metal matrix composites and one session on polymer matrix composites containing a total of 23 presentations. While the abstracts and full-text papers are available through databases, the discussion that took place during the symposium is often not captured in writing and gets immediately lost. We have tried to recap some of the discussion in this article and hope that it will supplement the information present in the proceedings. The strong themes in the symposium were porous composites, aluminum matrix composites, and nanocomposites. The development of processing methods was also of interest to the speakers and attendees.

Proceedings of the 2010 National Toxicology Program Satellite Symposium

PubMed Central

Adams, E. Terence; Auerbach, Scott; Blackshear, Pamela E.; Bradley, Alys; Gruebbel, Margarita M.; Little, Peter B.; Malarkey, David; Maronpot, Robert; McKay, Jennifer S.; Miller, Rodney A.; Moore, Rebecca R.; Morrison, James P.; Nyska, Abraham; Ramot, Yuval; Rao, Deepa; Suttie, Andrew; Wells, Monique Y.; Willson, Gabrielle A.; Elmore, Susan A.

2011-01-01

The 2010 annual National Toxicology Program (NTP) Satellite Symposium, entitled “Pathology Potpourri,” was held in Chicago, Illinois, in advance of the scientific symposium sponsored jointly by the Society of Toxicologic Pathology (STP) and the International Federation of Societies of Toxicologic Pathologists (IFSTP). The goal of the annual NTP Symposium is to present current diagnostic pathology or nomenclature issues to the toxicologic pathology community. This article presents summaries of the speakers' presentations, including diagnostic or nomenclature issues that were presented, along with select images that were used for voting or discussion. Some topics covered during the symposium included a comparison of rat and mouse hepatocholangiocarcinoma, a comparison of cholangiofibrosis and cholangiocarcinoma in rats, a mixed pancreatic neoplasm with acinar and islet cell components, an unusual preputial gland tumor, renal hyaline glomerulopathy in rats and mice, eosinophilic substance in the nasal septum of mice, INHAND nomenclature for proliferative and nonproliferative lesions of the CNS/PNS, retinal gliosis in a rat, fibroadnexal hamartoma in rats, intramural plaque in a mouse, a treatment-related chloracne-like lesion in mice, and an overview of mouse ovarian tumors. PMID:21177527

Go Tell Alcibiades: Tragedy, Comedy, and Rhetoric in Plato's "Symposium"

ERIC Educational Resources Information Center

Crick, Nathan; Poulakos, John

2008-01-01

Plato's "Symposium" is a significant but neglected part of his elaborate and complex attitude toward rhetoric. Unlike the intellectual discussion of the "Gorgias" or the unscripted conversation of the "Phaedrus," the "Symposium" stages a feast celebrating and driven by the forces of "Eros." A luxuriously stylish performance rather than a rational…

A Multi-Cultural Symposium on Appreciating and Understanding the Arts.

ERIC Educational Resources Information Center

Blandy, Doug; Congdon, Kristin G.

1988-01-01

Discusses the 1985 symposium on "Multi-Cultural Approaches to Understanding and Appreciating the Arts," sponsored by the Division of Art Education/Art Therapy at Bowling Green State University, Ohio. Examines student reactions to the symposium which was designed to build and expand multi-cultural perspectives and enhance the concept of…

Trees for Reclamation Symposium Proceedings

Treesearch

Northeastern Forest Experiment Station

1980-01-01

A collection of 30 papers presented at the symposium on trees for reclamation in the Eastern United States held October 27-29, 1980, Lexington, Kentucky, and sponsored by the USDA Forest Service and Interstate Mining Compact Commission.

Organizations in Transition. Symposium 41. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

This document contains three papers from a symposium on organizations in transition that was conducted as part of a conference on human resource development (HRD). "Human Resource Development in an Industry in Transition: The Case of the Russian Banking Sector" (Alexander Ardichvili, Alexander Gasparishvili) reports on a study…

Globalism and HRD. Symposium.

ERIC Educational Resources Information Center

2002

This document contains three papers from a symposium on globalization and human resource development (HRD). "Challenges and Strategies of Developing Human Resources in the Surge of Globalization: A Case of the People's Republic of China" (De Zhang, Baiyin Yang, Yichi Zhang) analyzes the challenges and strategies of HRD in China and…

Plant-Incorporated Protectants Data Symposium

EPA Pesticide Factsheets

EPA held a public symposium on data that support registration of plant incorporated protectants (PIPs). It provided firsthand information on the scope of the scientific review process regarding the safety of PIPs and on the pesticide registration process.

Finding the Motivation: The Evolution of a Faculty Scholarship Symposium

ERIC Educational Resources Information Center

Pifer, Meghan J.; Reisboard, Dana; Staulters, Mimi; Li, Xiaobao; Gozza-Cohen, Mary; McHenry, Nadine; Schaming, Susan; Gilio, Brenda

2014-01-01

This article describes the evolution of a faculty scholarship symposium within the school of education at a regional comprehensive university. The article outlines the initial structure and goals of the symposium as well as the development of the model over time. The influence of leadership, culture, and individual goals and backgrounds are…

Collaborative Physical Chemistry Projects Involving Computational Chemistry

NASA Astrophysics Data System (ADS)

Whisnant, David M.; Howe, Jerry J.; Lever, Lisa S.

2000-02-01

The physical chemistry classes from three colleges have collaborated on two computational chemistry projects using Quantum CAChe 3.0 and Gaussian 94W running on Pentium II PCs. Online communication by email and the World Wide Web was an important part of the collaboration. In the first project, students used molecular modeling to predict benzene derivatives that might be possible hair dyes. They used PM3 and ZINDO calculations to predict the electronic spectra of the molecules and tested the predicted spectra by comparing some with experimental measurements. They also did literature searches for real hair dyes and possible health effects. In the final phase of the project they proposed a synthetic pathway for one compound. In the second project the students were asked to predict which isomer of a small carbon cluster (C3, C4, or C5) was responsible for a series of IR lines observed in the spectrum of a carbon star. After preliminary PM3 calculations, they used ab initio calculations at the HF/6-31G(d) and MP2/6-31G(d) level to model the molecules and predict their vibrational frequencies and rotational constants. A comparison of the predictions with the experimental spectra suggested that the linear isomer of the C5 molecule was responsible for the lines.

Negative muon chemistry: the quantum muon effect and the finite nuclear mass effect.

PubMed

Posada, Edwin; Moncada, Félix; Reyes, Andrés

2014-10-09

The any-particle molecular orbital method at the full configuration interaction level has been employed to study atoms in which one electron has been replaced by a negative muon. In this approach electrons and muons are described as quantum waves. A scheme has been proposed to discriminate nuclear mass and quantum muon effects on chemical properties of muonic and regular atoms. This study reveals that the differences in the ionization potentials of isoelectronic muonic atoms and regular atoms are of the order of millielectronvolts. For the valence ionizations of muonic helium and muonic lithium the nuclear mass effects are more important. On the other hand, for 1s ionizations of muonic atoms heavier than beryllium, the quantum muon effects are more important. In addition, this study presents an assessment of the nuclear mass and quantum muon effects on the barrier of Heμ + H2 reaction.

First Universities Allied for Essential Medicines (UAEM) Neglected Diseases and Innovation Symposium.

PubMed

Musselwhite, Laura W; Maciag, Karolina; Lankowski, Alex; Gretes, Michael C; Wellems, Thomas E; Tavera, Gloria; Goulding, Rebecca E; Guillen, Ethan

2012-01-01

Universities Allied for Essential Medicines organized its first Neglected Diseases and Innovation Symposium to address expanding roles of public sector research institutions in innovation in research and development of biomedical technologies for treatment of diseases, particularly neglected tropical diseases. Universities and other public research institutions are increasingly integrated into the pharmaceutical innovation system. Academic entities now routinely undertake robust high-throughput screening and medicinal chemistry research programs to identify lead compounds for small molecule drugs and novel drug targets. Furthermore, product development partnerships are emerging between academic institutions, non-profit entities, and biotechnology and pharmaceutical companies to create diagnostics, therapies, and vaccines for diseases of the poor. With not for profit mission statements, open access publishing standards, open source platforms for data sharing and collaboration, and a shift in focus to more translational research, universities and other public research institutions are well-placed to accelerate development of medical technologies, particularly for neglected tropical diseases.

First Universities Allied for Essential Medicines (UAEM) Neglected Diseases and Innovation Symposium

PubMed Central

Musselwhite, Laura W.; Maciag, Karolina; Lankowski, Alex; Gretes, Michael C.; Wellems, Thomas E.; Tavera, Gloria; Goulding, Rebecca E.; Guillen, Ethan

2012-01-01

Universities Allied for Essential Medicines organized its first Neglected Diseases and Innovation Symposium to address expanding roles of public sector research institutions in innovation in research and development of biomedical technologies for treatment of diseases, particularly neglected tropical diseases. Universities and other public research institutions are increasingly integrated into the pharmaceutical innovation system. Academic entities now routinely undertake robust high-throughput screening and medicinal chemistry research programs to identify lead compounds for small molecule drugs and novel drug targets. Furthermore, product development partnerships are emerging between academic institutions, non-profit entities, and biotechnology and pharmaceutical companies to create diagnostics, therapies, and vaccines for diseases of the poor. With not for profit mission statements, open access publishing standards, open source platforms for data sharing and collaboration, and a shift in focus to more translational research, universities and other public research institutions are well-placed to accelerate development of medical technologies, particularly for neglected tropical diseases. PMID:22232453

Ninth international symposium on radiopharmacology

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

NONE

The goal of this Symposium is to provide a forum for those international scientists involved in applying the principles of pharmacology and radiation biology to the development of agents for the diagnosis and treatment of disease. The program will highlight state-of-the-art progress in the development of those agents used in conjunction with some form of radiation such as radiopharmaceuticals, radiopaques, photo- and radiosensitizing drugs, and neutron capture agents. An underlying pharmacokinetic parameter associated with all these agents is the need for site-specific delivery to an organ or tumor. Therefore, a major goal of the symposium will be to address thosemore » pharmacologic principles for targeting molecules to specific tissue sites. Accordingly, session themes will include receptor-mediated processes, membrane transporters, antibody interactions, metabolic trapping, and oligonucleotide-antisense mechanisms.« less

PREFACE: 2013 Joint IMEKO (International Measurement Confederation) TC1-TC7-TC13 Symposium: Measurement Across Physical and Behavioural Sciences

NASA Astrophysics Data System (ADS)

Battista Rossi, Giovanni; Crenna, Francesco; Belotti, Vittorio

2013-09-01

The 2013 Joint IMEKO (International Measurement Confederation) TC1-C7-TC13 was organised by the University of Genova - DIME/MEC, Measurement Laboratory, Italy, on 4-6 September 2013. The work of this symposium is reported in this volume. The scope of the symposium includes the main topics covered by the above Technical Committees: TC1 Education and Training in Measurement and Instrumentation TC7 Measurement Science TC13 Measurements in Biology and Medicine This is in keeping with the tradition set by the previous events of this well established series. There has been a special focus on measurement across physical and behavioural sciences, with the aim of highlighting the interdisciplinary character of measurement science and of promoting constructive interactions with scientists in other disciplines. The discussion was introduced by keynote lectures on measurement challenges in psychophysics, psychometrics and quantum physics. The symposium was attended by experts working in these areas from 18 countries, including USA, Australia and Japan, and provided a useful forum for them to share and exchange their work and ideas. In total over sixty papers are included in the volume, organised according to the presentation sessions. Each paper was independently peer-reviewed by two reviewers from a distinguished international panel. The Symposium was held in Genova, which was the European Capital of Culture in 2004, and took place in Palazzo Ducale, an important historical building whose construction started in the 13th century, and that has been the house of the Duke of Genova from the 14th century. Genova, whose name comes from the Latin word 'Janua' (meaning 'door', as January is the door month of the year), has been regarded over the centuries as a door connecting Europe with the different countries and cultures of the Mediterranean basin and thus was an appropriate site for an international symposium involving different and new scientific visions and approaches to

Fifth International Symposium on Magnetic Suspension Technology

NASA Technical Reports Server (NTRS)

Groom, Nelson J. (Editor); Britcher, Colin P.

2000-01-01

In order to examine the state of technology of all areas of magnetic suspension and to review recent developments in sensors, controls, superconducting magnet technology, and design/implementation practices, the Fifth International Symposium on Magnetic Suspension Technology was held at the Radisson Hotel Santa Barbara, Santa Barbara, California, on December 1-3, 1999. The symposium included 18 sessions in which a total of 53 papers were presented. The technical sessions covered the areas of bearings, controls, modeling, electromagnetic launch, magnetic suspension in wind tunnels, applications flywheel energy storage, rotating machinery, vibration isolation, and maglev. A list of attendees is included in the document.

Fourth International Symposium on Magnetic Suspension Technology

NASA Technical Reports Server (NTRS)

Groom, Nelson J. (Editor); Britcher, Colin P. (Editor)

1998-01-01

In order to examine the state of technology of all areas of magnetic suspension and to review recent developments in sensors, controls, superconducting magnet technology, and design/implementation practices, the Fourth International Symposium on Magnetic Suspension Technology was held at The Nagaragawa Convention Center in Gifu, Japan, on October 30 - November 1, 1997. The symposium included 13 sessions in which a total of 35 papers were presented. The technical sessions covered the areas of maglev, controls, high critical temperature (T(sub c)) superconductivity, bearings, magnetic suspension and balance systems (MSBS), levitation, modeling, and applications. A list of attendees is included in the document.

Third International Symposium on Magnetic Suspension Technology

NASA Technical Reports Server (NTRS)

Groom, Nelson J. (Editor); Britcher, Colin P. (Editor)

1996-01-01

In order to examine the state of technology of all areas of magnetic suspension and to review recent developments in sensors, controls, superconducting magnet technology, and design/implementation practices, the Third International Symposium on Magnetic Suspension Technology was held at the Holiday Inn Capital Plaza in Tallahassee, Florida on 13-15 Dec. 1995. The symposium included 19 sessions in which a total of 55 papers were presented. The technical sessions covered the areas of bearings, superconductivity, vibration isolation, maglev, controls, space applications, general applications, bearing/actuator design, modeling, precision applications, electromagnetic launch and hypersonic maglev, applications of superconductivity, and sensors.

International Symposium on Magnetic Suspension Technology, Part 1

NASA Technical Reports Server (NTRS)

Groom, Nelson J. (Editor); Britcher, Colin P. (Editor)

1992-01-01

The goal of the symposium was to examine the state of technology of all areas of magnetic suspension and to review related recent developments in sensors and controls approaches, superconducting magnet technology, and design/implementation practices. The symposium included 17 technical sessions in which 55 papers were presented. The technical session covered the areas of bearings, sensors and controls, microgravity and vibration isolation, superconductivity, manufacturing applications, wind tunnel magnetic suspension systems, magnetically levitated trains (MAGLEV), space applications, and large gap magnetic suspension systems.

GLOBAL CHANGE RESEARCH NEWS #18: SYMPOSIUM SESSION ON "GLOBAL ATMOSPHERIC CHANGE"

EPA Science Inventory

A session on "Understanding and Managing Effects of Global Atmospheric Change" will be held at the Fifth Symposium of the U.S. EPA National Health and Environmental Effects Research Laboratory. The Symposium topic is "Indicators in Health and Ecological Risk Assessment." The s...

PROCEEDINGS: THE 1995 SYMPOSIUM ON GREENHOUSE GAS EMISSIONS AND MITIGATION RESEARCH

EPA Science Inventory

The report documents the 1995 Symposium on Greenhouse Gas Emissions and Mitigation Research, sponsored by the U.S. Environmental Protection Agency's Air Pollution Prevention and Control Division (EPA/APPCD), in Washington, DC on June 27-29, 1995. The symposium provided a forum of...

Ethics and Integrity. Symposium 27. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

This packet contains three papers on ethics and integrity from a symposium on human resource development (HRD). The first paper, "Factors Influencing Ethical Resolution Efficacy: A Model for HRD Practitioners" (Kimberly S. McDonald), proposes a model of ethical resolution efficacy for HRD practitioners. The model suggests that factors related to…

Individual Learning Issues. Symposium 44. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

This document contains three papers from a symposium on individual learning issues that was conducted as part of a conference on human resource development (HRD). "Communication in the Workplace: Using Myers-Briggs To Build Communication Effectiveness" (Patrice M. Scanlon, Judy K. Schmitz, Tracey Murray, Lisa M. Hooper) reports on a…

Increasing Job Satisfaction. Symposium 22. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

This document contains three papers from a symposium on increasing job satisfaction that was conducted as part of a conference on human resource development (HRD). "A Systematic Model of Job Design by Examining the Organizational Factors Affecting Satisfaction" (Zhichao Cheng, Danyang Yang, Fenglou Liu) reports on a project in which…

Values: A Symposium Report.

ERIC Educational Resources Information Center

Ryan, T. A., Ed.

This publication brings together a set of four papers prepared for a symposium on values at the 1972 annual meeting of the American Educational Research Association. The first paper, by Fred N. Kerlinger, establishes a rationale for values research. The discussion focuses on the definition of values, relationship between values and attitudes,…

Issues of Gender. Symposium.

ERIC Educational Resources Information Center

2002

This symposium is comprised of three papers on issues of gender in human resource development (HRD). "The Impact of Awareness and Action on the Implementation of a Women's Network" (Laura L. Bierema) reports on research to examine how gender consciousness emerges through the formation of in-company networks to promote corporate women's…

Issues of HRD. Symposium.

ERIC Educational Resources Information Center

2002

This document contains three papers from a symposium on issues of human resource development (HRD). "The Complex Roots of Human Resource Development" (Monica Lee) discusses the roots of HRD within the framework of the following views of management: (1) classic (the view that managers must be able to create appropriate rules and…

Atlantic white cedar: ecology, restoration, and management: Proceedings of the Arlington Echo symposium

Treesearch

Philip Sheridan

2005-01-01

A symposium was held on the globally threatened and coastally restricted tree species, Atlantic white-cedar (Chamaecyparis thyoides (L) B.S.P.) at the Arlington Echo Outdoor Education Center, Millersville, MD, in June 2003. The theme of the symposium was “Uniting Forces for Action,” and participants in the symposium came from throughout the range of this species, from...

PREFACE: 9th National Symposium on Polymeric Materials (NSPM 2009)

NASA Astrophysics Data System (ADS)

Ali, Aidy; Salit, Sapuan

2010-07-01

NSPM 2009 is the formal proceedings of the 9th National Symposium on Polymeric Materials held in Residence Hotel Uniten Bangi on 14-16 December 2009. It is also organised with The Plastics and Rubber Institute Malaysia PRIM. The symposium proceedings consists of 94 papers covering a large number of issues on experimental and analytical studies of polymeric materials. The objectives of the symposium are to review the state-of-the art, present and latest findings and exchange ideas among engineers, researchers and practitioners involved in this field. We strongly hope the outcomes of this symposium will stimulate and enhanced the progress of experimental and analytical studies on polymeric materials as well as contribute to the fundamental understanding in related fields. After careful refereeing of all manuscripts, 15 papers were selected for publications in this issue. Another 20 papers were selected for publication in Pertanika Journal of Science and Technology (PJST). The content of the material and its rapid dissemination was considered to be more important than its form. We are grateful to all the authors for their papers and presentations in this symposium. They are also the ones who help make this symposium possible through their hard work in the preparation of the manuscripts. We would also like to offer our sincere thanks to all the invited speakers who came to share their knowledge with us. We would also like to acknowledge the untiring efforts of the reviewers, research assistants and students in meeting deadlines and for their patience and perseverance. We are indeed honoured to associate this event with Department of Mechanical and Manufacturing, and Faculty of Engineering, Universiti Putra Malaysia. Finally, we appreciate the sponsor support provided by Faculty of Engineering, The Plastics and Rubber Institute Malaysia (PRIM) and PETRONAS Malaysia. Thank you all. Editors: Aidy Ali and S M Sapuan

Junior Science and Humanities Symposium, January 1994-July 1995. Pacific Region Program Operations Manual.

ERIC Educational Resources Information Center

Schlenker, Richard M.

This informational packet contains the materials necessary to administer the annual Department of Defense Dependent Schools Pacific Region Junior Science and Humanities Symposium (JSHS) at the high school and middle school levels. The symposium program is a calendar year research program which includes one week symposium of students (grade 8-12)…

meeting summary 10th AMS Symposium on Education.

NASA Astrophysics Data System (ADS)

Smith, D. R.; Hayes, M. C.; Ramamurthy, M. K.; Zeitler, J. W.; Murphy, K. A.; Croft, P. J.; Nese, J. M.; Friedman, H. A.; Robinson, H. W.; Thormeyer, C. D.; Ruscher, P. A.; Pandya, R. E.

2001-12-01

The American Meteorological Society held its 10th Symposium on Education in conjunction with the 82nd Annual Meeting in Albuquerque, New Mexico. The theme of 2001's symposium was enhancing public awareness of the atmospheric and oceanic environments. Thirty-six oral presentations and 38 poster presentations summarized a variety of educational programs or examined educational issues at both the precollege and university levels. There was a special session on increasing awareness of meteorology and oceanography through popular and informal educational activities, as well as a joint session with the 17th International Conference on Interactive Information and Processing Systems (IIPS) for Meteorology, Oceanography, and Hydrology on using the World Wide Web to deliver information pertaining to the atmosphere, oceans, and coastal zone. Over 200 people representing a wide spectrum of the Society attended one or more of the sessions in this 2-day conference. The program for the 10th Symposium on Education can be viewed in the November 2000 issue of the Bulletin.

The 24th Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

1990-01-01

The proceedings of the symposium are reported. Technological areas covered include actuators, aerospace mechanism applications for ground support equipment, lubricants, latches, connectors, and other mechanisms for large space structures.

Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra

NASA Astrophysics Data System (ADS)

Shimada, Toru; Hasegawa, Takeshi

2017-10-01

The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pKa‧. The determination of pKa‧ is performed for various ionic strengths, which reveals the thermodynamic acid constant (pKa = 7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of - 1 and the blue form that of - 2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed.

44th Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Boesiger, Edward A. (Compiler)

2018-01-01

The Aerospace Mechanisms Symposium (AMS) provides a unique forum for those active in the design, production and use of aerospace mechanisms. A major focus is the reporting of problems and solutions associated with the development and flight certification of new mechanisms.

Report on the Symposium “Molecular Mechanisms Involved in Neurodegeneration”

PubMed Central

Pentón-Rol, Giselle; Cervantes-Llanos, Majel

2018-01-01

The prevalence of neurodegenerative diseases is currently a major concern in public health because of the lack of neuroprotective and neuroregenerative drugs. The symposium on Molecular Mechanisms Involved in Neurodegeneration held in Varadero, Cuba, updated the participants on the basic mechanisms of neurodegeneration, on the different approaches for drug discovery, and on early research results on therapeutic approaches for the treatment of neurodegenerative diseases. Alzheimer’s disease and in silico research were covered by many of the presentations in the symposium, under the umbrella of the “State of the Art of Non-clinical Models for Neurodegenerative Diseases” International Congress, held from 20 to 24 June 2017. This paper summarizes the highlights of the symposium. PMID:29346273

Travel Support for Scientists to Participate in ACS Symposium

DTIC Science & Technology

2017-08-31

Report: Travel Support for Scientists to Participate in ACS Symposium The views, opinions and/or findings contained in this report are those of the...to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data...Number: W911NF-16-1-0110 Organization: University of Notre Dame Title: Travel Support for Scientists to Participate in ACS Symposium Report Term

Proceedings of the 8th International Symposium on Foundations of Quantum Mechanics in the Light of New Technology

NASA Astrophysics Data System (ADS)

Ishioka, Sachio; Fujikawa, Kazuo

2006-06-01

Preface -- Committees -- Opening address / H. Fukuyama -- Welcoming address / N. Osakabe -- Special lecture. Albert Einstein: opportunity and perception / C. N. Yang -- Quantum information and entanglement. Quantum optics with single atoms and photons / H. J. Kimble. Quantum information system experiments using a single photon source / Y. Yamamoto. Quantum communication and quantum computation with entangled photons / A. Zeilinger. High-fidelity quantum teleportation and a quantum teleportation network for continuous variables / N. Takei, A. Furusawa. Long lived entangled states / H. Häffner ... [et al.]. Quantum non-locality using tripartite entanglement with non-orthogonal states / J. V. Corbett, D. Home. Quantum entanglement and wedge product / H Heydari. Analysis of the generation of photon pairs in periodically poled lithium niobate / J. Söderholm ... [et al.]. Generation of entangled photons in a semiconductor and violation of Bell's inequality / G. Oohata, R. Shimizu, K. Edamatsu -- Quantum computing. Decoherence of a Josephson junction flux qubit / Y. Nakamura ... [et al.]. Spectroscopic analysis of a candidate two-qubit silicon quantum computer in the microwave regime / J. Gorman, D. G. Hasko, D. A. Williams. Berry phase detection in charge-coupled flux-qubits and the effect of decoherence / H. Nakano ... [et al.]. Locally observable conditions for the successful implementation of entangling multi-qubit quantum gates / H. F. Hofmann, R. Okamoto, S. Takeuchi. State control in flux qubit circuits: manipulating optical selection rules of microwave-assisted transitions in three-level artificial atoms / Y.-X. Liu ... [et al.]. The effect of local structure and non-uniformity on decoherence-free states of charge qubits / T. Tanamoto, S. Fujita. Entanglement-assisted estimation of quantum channels / A. Fujiwara. Superconducting quantum bit with ferromagnetic [symbol]-Junction / T. Yamashita, S. Takahashi, S. Maekawa. Generation of macroscopic Greenberger

77 FR 4544 - CPSC Symposium on Phthalates Screening and Testing Methods

Federal Register 2010, 2011, 2012, 2013, 2014

2012-01-30

... Screening and Testing Methods AGENCY: Consumer Product Safety Commission. ACTION: Notice. SUMMARY: The... symposium on phthalates screening and testing methods. The symposium will be held at the CPSC's National... submit comments, identified by Docket No. CPSC-2012-0008, by any of the following methods: Electronic...

An Integrated, Statistical Molecular Approach to the Physical Chemistry Curriculum

ERIC Educational Resources Information Center

Cartier, Stephen F.

2009-01-01

As an alternative to the "thermodynamics first" or "quantum first" approaches to the physical chemistry curriculum, the statistical definition of entropy and the Boltzmann distribution are introduced in the first days of the course and the entire two-semester curriculum is then developed from these concepts. Once the tools of statistical mechanics…

System analysis in forest resources: proceedings of the 2003 symposium.

Treesearch

Michael Bevers; Tara M. Barrett

2005-01-01

The 2003 symposium of systems analysis in forest resources brought together researchers and practitioners who apply methods of optimization, simulation, management science, and systems analysis to forestry problems. This was the 10th symposium in the series, with previous conferences held in 1975, 1985, 1988, 1991, 1993, 1994, 1997, 2000, and 2002. The forty-two papers...

The performance of low-cost commercial cloud computing as an alternative in computational chemistry.

PubMed

Thackston, Russell; Fortenberry, Ryan C

2015-05-05

The growth of commercial cloud computing (CCC) as a viable means of computational infrastructure is largely unexplored for the purposes of quantum chemistry. In this work, the PSI4 suite of computational chemistry programs is installed on five different types of Amazon World Services CCC platforms. The performance for a set of electronically excited state single-point energies is compared between these CCC platforms and typical, "in-house" physical machines. Further considerations are made for the number of cores or virtual CPUs (vCPUs, for the CCC platforms), but no considerations are made for full parallelization of the program (even though parallelization of the BLAS library is implemented), complete high-performance computing cluster utilization, or steal time. Even with this most pessimistic view of the computations, CCC resources are shown to be more cost effective for significant numbers of typical quantum chemistry computations. Large numbers of large computations are still best utilized by more traditional means, but smaller-scale research may be more effectively undertaken through CCC services. © 2015 Wiley Periodicals, Inc.

Quality of Life Symposium.

ERIC Educational Resources Information Center

New Mexico State Univ., Las Cruces. New Mexico Environmental Inst.

Comments, speeches, and questions delivered at the Quality of Life Symposium are compiled in these proceedings. As an exploratory session, the conference objectives were to (1) become better informed about New Mexico--its resource base, the economy, social and cultural base, and the environment; and (2) to evaluate and discuss the role of New…

Technical Entrepreneurship: A Symposium.

ERIC Educational Resources Information Center

Cooper, Arnold C., Ed.; Komives, John L., Ed.

Contained in this document are papers presented at the Symposium on Technical Entrepreneurship at Purdue University by researchers who were then or had previously been engaged in research in the area. Because formal research in this area was in its infancy, there was a particular need to afford investigators in the field opportunities to compare…

Knowledge and Intellectual Capital. Symposium 13. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

Three presentations are provided from Symposium 13, Knowledge and Intellectual Capital, of the Academy of Human Resource Development (HRD) 2000 Conference proceedings. "Human Capital Measurement" (Joanne Provo) begins with a literature review that provides a context for understanding how investments in human capital add value to the…

Core Directions in HRD. Symposium 32. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

Three presentations are provided from Symposium 32, Core Directions in HRD (Human Resource Development), of the Academy of HRD 2000 Conference Proceedings. "Exploring the Convergence of Political and Managerial Cultures in the Dominican Republic: Implications for Management Development and Training" (Max U. Montesino) reports a survey of…

Spectroscopic Characterization of Streptavidin Functionalized Quantum dots1

PubMed Central

Wu, Yang; Lopez, Gabriel P.; Sklar, Larry A.; Buranda, Tione

2007-01-01

The spectroscopic properties of quantum dots can be strongly influenced by the conditions of their synthesis. In this work we have characterized several spectroscopic properties of commercial, streptavidin functionalized quantum dots (QD525, lot#1005-0045 and QD585, Lot#0905-0031 from Invitrogen). This is the first step in the development of calibration beads, to be used in a generalizable quantification scheme of multiple fluorescent tags in flow cytometry or microscopy applications. We used light absorption, photoexcitation, and emission spectra, together with excited-state lifetime measurements to characterize their spectroscopic behavior, concentrating on the 400-500nm wavelength ranges that are important in biological applications. Our data show an anomalous dependence of emission spectrum, lifetimes, and quantum yield (QY) on excitation wavelength that is particularly pronounced in the QD525. For QD525, QY values ranged from 0.2 at 480nm excitation up to 0.4 at 450nm and down again to 0.15 at 350nm. For QD585, QY values were constant at 0.2 between 500nm and 400nm, but dropped to 0.1 at 350nm. We attribute the wavelength dependences to heterogeneity in size and surface defects in the QD525, consistent with characteristics previously described in the chemistry literature. The results are discussed in the context of bridging the gap between what is currently known in the physical chemistry literature of quantum dots, and the quantitative needs of assay development in biological applications. PMID:17368555

Quantum Tunnelling to the Origin and Evolution of Life

PubMed Central

Trixler, Frank

2013-01-01

Quantum tunnelling is a phenomenon which becomes relevant at the nanoscale and below. It is a paradox from the classical point of view as it enables elementary particles and atoms to permeate an energetic barrier without the need for sufficient energy to overcome it. Tunnelling might seem to be an exotic process only important for special physical effects and applications such as the Tunnel Diode, Scanning Tunnelling Microscopy (electron tunnelling) or Near-field Optical Microscopy operating in photon tunnelling mode. However, this review demonstrates that tunnelling can do far more, being of vital importance for life: physical and chemical processes which are crucial in theories about the origin and evolution of life can be traced directly back to the effects of quantum tunnelling. These processes include the chemical evolution in stellar interiors and within the cold interstellar medium, prebiotic chemistry in the atmosphere and subsurface of planetary bodies, planetary habitability via insolation and geothermal heat as well as the function of biomolecular nanomachines. This review shows that quantum tunnelling has many highly important implications to the field of molecular and biological evolution, prebiotic chemistry and astrobiology. PMID:24039543

Artificial Intelligence Support for Computational Chemistry

NASA Astrophysics Data System (ADS)

Duch, Wlodzislaw

Possible forms of artificial intelligence (AI) support for quantum chemistry are discussed. Questions addressed include: what kind of support is desirable, what kind of support is feasible, what can we expect in the coming years. Advantages and disadvantages of current AI techniques are presented and it is argued that at present the memory-based systems are the most effective for large scale applications. Such systems may be used to predict the accuracy of calculations and to select the least expensive methods and basis sets belonging to the same accuracy class. Advantages of the Feature Space Mapping as an improvement on the memory based systems are outlined and some results obtained in classification problems given. Relevance of such classification systems to computational chemistry is illustrated with two examples showing similarity of results obtained by different methods that take electron correlation into account.

Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY.

PubMed

El Hage, Krystel; Pandyarajan, Vijay; Phillips, Nelson B; Smith, Brian J; Menting, John G; Whittaker, Jonathan; Lawrence, Michael C; Meuwly, Markus; Weiss, Michael A

2016-12-30

Insulin, a protein critical for metabolic homeostasis, provides a classical model for protein design with application to human health. Recent efforts to improve its pharmaceutical formulation demonstrated that iodination of a conserved tyrosine (Tyr B26 ) enhances key properties of a rapid-acting clinical analog. Moreover, the broad utility of halogens in medicinal chemistry has motivated the use of hybrid quantum- and molecular-mechanical methods to study proteins. Here, we (i) undertook quantitative atomistic simulations of 3-[iodo-Tyr B26 ]insulin to predict its structural features, and (ii) tested these predictions by X-ray crystallography. Using an electrostatic model of the modified aromatic ring based on quantum chemistry, the calculations suggested that the analog, as a dimer and hexamer, exhibits subtle differences in aromatic-aromatic interactions at the dimer interface. Aromatic rings (Tyr B16 , Phe B24 , Phe B25 , 3-I-Tyr B26 , and their symmetry-related mates) at this interface adjust to enable packing of the hydrophobic iodine atoms within the core of each monomer. Strikingly, these features were observed in the crystal structure of a 3-[iodo-Tyr B26 ]insulin analog (determined as an R 6 zinc hexamer). Given that residues B24-B30 detach from the core on receptor binding, the environment of 3-I-Tyr B26 in a receptor complex must differ from that in the free hormone. Based on the recent structure of a "micro-receptor" complex, we predict that 3-I-Tyr B26 engages the receptor via directional halogen bonding and halogen-directed hydrogen bonding as follows: favorable electrostatic interactions exploiting, respectively, the halogen's electron-deficient σ-hole and electronegative equatorial band. Inspired by quantum chemistry and molecular dynamics, such "halogen engineering" promises to extend principles of medicinal chemistry to proteins. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

38th Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Boesiger, Edward A. (Compiler)

2006-01-01

The Aerospace Mechanisms Symposium (AMS) provides a unique forum for those active in the design, production and use of aerospace mechanisms. A major focus is the reporting of problems and solutions associated with the development and flight certification of new mechanisms. Organized by the Mechanisms Education Association, the National Aeronautics and Space Administration and Lockheed Martin Space Systems Company (LMSSC) share the responsibility for hosting the AMS. Now in its 38th symposium, the AMS continues to be well attended, attracting participants from both the U.S. and abroad. The 38th AMs, hosted by the NASA Langley Research Center in Williamsburg, Virginia, was held May 17-19, 2006. During these three days, 34 papers were presented. Topics included gimbals, tribology, actuators, aircraft mechanisms, deployment mechanisms, release mechanisms, and test equipment. Hardware displays during the supplier exhibit gave attendees an opportunity to meet with developers of current and future mechanism components.

39th Aerospace Mechanisms Symposium

NASA Technical Reports Server (NTRS)

Boesiger, E. A. (Compiler)

2008-01-01

The Aerospace Mechanisms Symposium (AMS) provides a unique forum for those active in the design, production, and use of aerospace mechanisms. A major focus is the reporting of problems and solutions associated with the development and flight certification of new mechanisms. Organized by the Mechanisms Education Association, NASA Marshall Space Flight Center (MSFC) and Lockheed Martin Space Systems Company (LMSSC) share the responsibility for hosting the AMS. Now in its 39th symposium, the AMS continues to be well attended, attracting participants from both the United States and abroad. The 39th AMS was held in Huntsville, Alabama, May 7-9, 2008. During these 3 days, 34 papers were presented. Topics included gimbals and positioning mechanisms, tribology, actuators, deployment mechanisms, release mechanisms, and sensors. Hardware displays during the supplier exhibit gave attendees an opportunity to meet with developers of current and future mechanism components.

Thiolated graphene - a new platform for anchoring CdSe quantum dots for hybrid heterostructures

NASA Astrophysics Data System (ADS)

Debgupta, Joyashish; Pillai, Vijayamohanan K.

2013-04-01

Effective organization of small CdSe quantum dots on graphene sheets has been achieved by a simple solution exchange with thiol terminated graphene prepared by diazonium salt chemistry. This generic methodology of CdSe QD attachment to any graphene surface has remarkable implications in designing hybrid heterostructures.Effective organization of small CdSe quantum dots on graphene sheets has been achieved by a simple solution exchange with thiol terminated graphene prepared by diazonium salt chemistry. This generic methodology of CdSe QD attachment to any graphene surface has remarkable implications in designing hybrid heterostructures. Electronic supplementary information (ESI) available. See DOI: 10.1039/c3nr00363a

International Symposium on Halide Glasses (2nd) (Extended Abstracts).

DTIC Science & Technology

1983-08-05

of these materials. It is hoped that the atmosphere of the 1st Symposium will be maintained at the 2nd Symposium. The meeting will be held in a...purification of HfF4 and ZrFo by sublimation in a hydrogen fluoride atmosphere and purification of individual components and glasses by reactive atmosphere ...Tregoat and G. Fonteneau, U. Rennes, Rennes, France Reactive atmosphere processing developed by Mort Robinson at Hughes Research Labs. for the

Magnetic polyoxometalates: from molecular magnetism to molecular spintronics and quantum computing.

PubMed

Clemente-Juan, Juan M; Coronado, Eugenio; Gaita-Ariño, Alejandro

2012-11-21

In this review we discuss the relevance of polyoxometalate (POM) chemistry to provide model objects in molecular magnetism. We present several potential applications in nanomagnetism, in particular, in molecular spintronics and quantum computing.

Natural Areas--Needs and Opportunities, 1970 Symposium Proceedings, Northwest Scientific Association.

ERIC Educational Resources Information Center

Dittrich, William J., Ed.; Trappe, James M., Ed.

Proceedings of a symposium held at the Northwest Scientific Association Forty-Third Annual Meeting, Salem, Oregon, March, 1970, are presented. The symposium indicated that mutual understanding by educators, scientists, land managers, and politicians must be developed on the definition of naturalness, present and future use and management of…

Coupled harmonic oscillators and their quantum entanglement.

PubMed

Makarov, Dmitry N

2018-04-01

A system of two coupled quantum harmonic oscillators with the Hamiltonian H[over ̂]=1/2(1/m_{1}p[over ̂]_{1}^{2}+1/m_{2}p[over ̂]_{2}^{2}+Ax_{1}^{2}+Bx_{2}^{2}+Cx_{1}x_{2}) can be found in many applications of quantum and nonlinear physics, molecular chemistry, and biophysics. The stationary wave function of such a system is known, but its use for the analysis of quantum entanglement is complicated because of the complexity of computing the Schmidt modes. Moreover, there is no exact analytical solution to the nonstationary Schrodinger equation H[over ̂]Ψ=iℏ∂Ψ/∂t and Schmidt modes for such a dynamic system. In this paper we find a solution to the nonstationary Schrodinger equation; we also find in an analytical form a solution to the Schmidt mode for both stationary and dynamic problems. On the basis of the Schmidt modes, the quantum entanglement of the system under consideration is analyzed. It is shown that for certain parameters of the system, quantum entanglement can be very large.

Coupled harmonic oscillators and their quantum entanglement

NASA Astrophysics Data System (ADS)

Makarov, Dmitry N.

2018-04-01

A system of two coupled quantum harmonic oscillators with the Hamiltonian H ̂=1/2 (1/m1p̂1 2+1/m2p̂2 2+A x12+B x22+C x1x2) can be found in many applications of quantum and nonlinear physics, molecular chemistry, and biophysics. The stationary wave function of such a system is known, but its use for the analysis of quantum entanglement is complicated because of the complexity of computing the Schmidt modes. Moreover, there is no exact analytical solution to the nonstationary Schrodinger equation H ̂Ψ =i ℏ ∂/Ψ ∂ t and Schmidt modes for such a dynamic system. In this paper we find a solution to the nonstationary Schrodinger equation; we also find in an analytical form a solution to the Schmidt mode for both stationary and dynamic problems. On the basis of the Schmidt modes, the quantum entanglement of the system under consideration is analyzed. It is shown that for certain parameters of the system, quantum entanglement can be very large.

Increasing Participation in Learning. Symposium 19. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

This document contains three papers from a symposium on increasing participation in learning that was conducted as part of a conference on human resource development (HRD). "Factors Influencing Employee Participation in Training: An Empirical Investigation" (Reid A. Bates) reports on a mediated model of employee participation in training…

Identity, Influence, and Politics. Symposium 7. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

This packet contains three papers on gender identity; power and influence styles in program planning; and white male backlash from a symposium on human resource development (HRD). The first paper, "Identification of Power and Influence Styles in Program Planning Practice" (Baiyin Yang), explores the relationship between HRD practitioners…

Assessing the Learning Organization. Symposium 10. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

This packet contains three papers from a symposium on assessing the learning organization. The first paper, "Relationship between Learning Organization Strategies and Performance Driver Outcomes" (Elwood F. Holton III, Sandra M. Kaiser), reports on a study of a new learning organization assessment instrument that was administered to 440…

Organizational Structure and Strategy. Symposium 30. [Concurrent Symposium Session at AHRD Annual Conference, 2000.

ERIC Educational Resources Information Center

2000

This packet contains four papers on organizational structure and strategy from a symposium on human resource development (HRD). The first paper, "Exploring Alignment: A Comparative Case Study of Alignment in Two Organizations" (Steven W. Semler), reports on a case study that compared the results of an alignment measurement instrument…

CHRONICLE: Third International Symposium on Modern Optics, Budapest, September 1988

NASA Astrophysics Data System (ADS)