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Potential Energy Surfaces And Dynamics Calculations For Chemical Reactions And Molecular Energy Transfer
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Book Synopsis Potential Energy Surfaces and Dynamics Calculations by : Donald Truhlar
Download or read book Potential Energy Surfaces and Dynamics Calculations written by Donald Truhlar and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 859 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.
Book Synopsis Neural Networks in Chemical Reaction Dynamics by : Lionel Raff
Download or read book Neural Networks in Chemical Reaction Dynamics written by Lionel Raff and published by OUP USA. This book was released on 2012-01-18 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.
Book Synopsis The Theory of Chemical Reaction Dynamics by : D.C. Clary
Download or read book The Theory of Chemical Reaction Dynamics written by D.C. Clary and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For all these reasons, the quantum theory of reactive scattering is an area that has received considerable attention recently. This book describes the proceedings of a NATO Advanced Research Workshop held at CECAM, Orsay, France in June, 1985. The Workshop concentrated on a critical examination and discussion of the recent developments in the theory of chemical reaction dynamics, with particular emphasis on quantum theories. Several papers focus on exact theories for reactions.
Book Synopsis Gas Kinetics and Energy Transfer by : P G Ashmore
Download or read book Gas Kinetics and Energy Transfer written by P G Ashmore and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Book Synopsis Potential Energy Surfaces and Dynamics Calculations by : Donald G. Truhlar
Download or read book Potential Energy Surfaces and Dynamics Calculations written by Donald G. Truhlar and published by . This book was released on 1981 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Reaction Dynamics by : Raphael D. Levine
Download or read book Molecular Reaction Dynamics written by Raphael D. Levine and published by Cambridge University Press. This book was released on 2009-06-04 with total page 574 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular reaction dynamics is the study of chemical and physical transformations of matter at the molecular level. The understanding of how chemical reactions occur and how to control them is fundamental to chemists and interdisciplinary areas such as materials and nanoscience, rational drug design, environmental and astrochemistry. This book provides a thorough foundation to this area. The first half is introductory, detailing experimental techniques for initiating and probing reaction dynamics and the essential insights that have been gained. The second part explores key areas including photoselective chemistry, stereochemistry, chemical reactions in real time and chemical reaction dynamics in solutions and interfaces. Typical of the new challenges are molecular machines, enzyme action and molecular control. With problem sets included, this book is suitable for advanced undergraduate and graduate students, as well as being supplementary to chemical kinetics, physical chemistry, biophysics and materials science courses, and as a primer for practising scientists.
Book Synopsis Gas Phase Chemical Reaction Systems by : Jürgen Wolfrum
Download or read book Gas Phase Chemical Reaction Systems written by Jürgen Wolfrum and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume consists of edited papers presented at the International Symposion Gas Phase Chemical Reaction Systems: Experiments and Models 100 Years After Max Bodenslein, held at the Internationales Wissenschaftsforum Heidelberg (IWH) in Heidelberg during July 25-28, 1995. The intention of this symposion was to bring together leading researchers from the fields of reaction dynamics, kinetics, catalysis and reactive flow model ling to discuss and review the advances in the understanding of chemical kinetics about 100 years after Max Bodenstein's pioneering work on the "hydrogen iodine reaction", which he carried out at the Chemistry Institute of the University of Heidelberg. The idea to focus in his doctoral thesis [1] on this reaction was brought up by his supervisor Victor Meyer (successor of Robert Bunsen at the Chemistry Institute of the University of Heidelberg) and originated from the non reproducible behaviour found by Bunsen and Roscoe in their early photochemical investigations of the H2/Cl2 system [2] and by van't Hoff [3], and V. Meyer and co-workers [4] in their experiments on the slow combustion of H2/02 mixtures.
Author :United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications Publisher : ISBN 13 : Total Pages :1160 pages Book Rating :4.:/5 (319 download)
Book Synopsis Fiscal Year 1986 Department of Energy Authorization (basic Research Programs) by : United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications
Download or read book Fiscal Year 1986 Department of Energy Authorization (basic Research Programs) written by United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications and published by . This book was released on 1985 with total page 1160 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Chemistry and Physics of Solid Surfaces V by : R. Vanselow
Download or read book Chemistry and Physics of Solid Surfaces V written by R. Vanselow and published by Springer Science & Business Media. This book was released on 2013-11-21 with total page 569 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains review articles which were written by the invited speak ers of the Sixth International Summer Institute in Surface Science (ISISS), held at the University of Wisconsin-Milwaukee in August 1983. The objective of ISISS is to bring together a group of internationally recognized experts on various aspects of surface science to present tutorial review lectures over a period of one week. Each speaker is asked, in addi tion, to write a review paper on his lecture topic. The collected articles from previous Institutes have been published under the following titles: Surface Science: Recent Progress and Perspectives, Crit. Rev. Solid State Sci. 4, 124-559 (1974). Chemistry and Physics of Solid Surfaces, Vol. I (1976), Vol. II (1979), Vol. III (1982) (CRC Press, Boca Raton, FL), and Vol. IV (1982), Springer Ser. Chern. Phys. , Vol. 20 (Springer-Verlag Berlin, Heidelberg, New York 1982) No single collection of reviews (or one-week conference for that matter) can possibly cover the entire field of modern surface science, from heter ogeneous catalysis through semiconductor surface physics to metallurgy. It is intended, however, that the series Chemistry and Physics ofSolid Sur faces as a whole should provide experts and students alike with a comprehen ve set of reviews and literature references on as many aspects of the subject as possible, particular emphasis being placed on the gas-solid interface. Each volume is introduced with a historical review of the devel opment of one aspect of surface science by a distinguished participant in that development.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1992-12 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Chemical Reactions in Clusters by : Elliot R. Bernstein
Download or read book Chemical Reactions in Clusters written by Elliot R. Bernstein and published by Oxford University Press. This book was released on 1996-06-06 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work covers important new developments since 1990 in the area of cluster chemistry. The cluster reactions reviewed in this work include electron and proton transfer reactions, hot atom reactions, vibrational predissociation, radical reactions and ionic reactions.
Book Synopsis Principles of Mass Spectrometry Applied to Biomolecules by : Chava Lifshitz
Download or read book Principles of Mass Spectrometry Applied to Biomolecules written by Chava Lifshitz and published by John Wiley & Sons. This book was released on 2006-10-27 with total page 707 pages. Available in PDF, EPUB and Kindle. Book excerpt: An extensive compilation of articles by leading professionals, this reference explains the fundamental principles of mass spectrometry as they relate to the life sciences. Topics covered include spectroscopy, energetics and mechanisms of peptide fragmentation, electron capture dissociation, ion-ion and ion-molecule reactions, reaction dynamics, collisional activation, soft-landing, protein structure and interactions, thermochemistry, and more. The book empowers readers to develop new ways of using these techniques.
Download or read book Shock Waves written by Klaus Hannemann and published by Springer Science & Business Media. This book was released on 2009-04-05 with total page 786 pages. Available in PDF, EPUB and Kindle. Book excerpt: The 26th International Symposium on Shock Waves in Göttingen, Germany was jointly organised by the German Aerospace Centre DLR and the French-German Research Institute of Saint Louis ISL. The year 2007 marked the 50th anniversary of the Symposium, which first took place in 1957 in Boston and has since become an internationally acclaimed series of meetings for the wider Shock Wave Community. The ISSW26 focused on the following areas: Shock Propagation and Reflection, Detonation and Combustion, Hypersonic Flow, Shock Boundary Layer Interaction, Numerical Methods, Medical, Biological and Industrial Applications, Richtmyer Meshkov Instability, Blast Waves, Chemically Reacting Flows, Diagnostics, Facilities, Flow Visualisation, Ignition, Impact and Compaction, Multiphase Flow, Nozzles Flows, Plasmas and Propulsion. The two Volumes contain the papers presented at the symposium and serve as a reference for the participants of the ISSW 26 and individuals interested in these fields.
Book Synopsis Reviews in Computational Chemistry, Volume 31 by : Abby L. Parrill
Download or read book Reviews in Computational Chemistry, Volume 31 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2018-11-06 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics
Book Synopsis High-Performance Computing by : R.J. Allan
Download or read book High-Performance Computing written by R.J. Allan and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past decade high performance computing has demonstrated the ability to model and predict accurately a wide range of physical properties and phenomena. Many of these have had an important impact in contributing to wealth creation and improving the quality of life through the development of new products and processes with greater efficacy, efficiency or reduced harmful side effects, and in contributing to our ability to understand and describe the world around us. Following a survey ofthe U.K.'s urgent need for a supercomputingfacility for aca demic research (see next chapter), a 256-processor T3D system from Cray Research Inc. went into operation at the University of Edinburgh in the summer of 1994. The High Performance Computing Initiative, HPCI, was established in November 1994 to support and ensure the efficient and effective exploitation of the T3D (and future gen erations of HPC systems) by a number of consortia working in the "frontier" areas of computational research. The Cray T3D, now comprising 512 processors and total of 32 CB memory, represented a very significant increase in computing power, allowing simulations to move forward on a number offronts. The three-fold aims of the HPCI may be summarised as follows; (1) to seek and maintain a world class position incomputational scienceand engineering, (2) to support and promote exploitation of HPC in industry, commerce and business, and (3) to support education and training in HPC and its application.
Book Synopsis Research and Development in Progress by :
Download or read book Research and Development in Progress written by and published by . This book was released on 1973 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :Richard Barry Bernstein Publisher :Springer Science & Business Media ISBN 13 :1461329132 Total Pages :785 pages Book Rating :4.4/5 (613 download)
Book Synopsis Atom - Molecule Collision Theory by : Richard Barry Bernstein
Download or read book Atom - Molecule Collision Theory written by Richard Barry Bernstein and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: The broad field of molecular collisions is one of considerable current interest, one in which there is a great deal of research activity, both experi mental and theoretical. This is probably because elastic, inelastic, and reactive intermolecular collisions are of central importance in many of the fundamental processes of chemistry and physics. One small area of this field, namely atom-molecule collisions, is now beginning to be "understood" from first principles. Although the more general subject of the collisions of polyatomic molecules is of great im portance and intrinsic interest, it is still too complex from the viewpoint of theoretical understanding. However, for atoms and simple molecules the essential theory is well developed, and computational methods are sufficiently advanced that calculations can now be favorably compared with experimental results. This "coming together" of the subject (and, incidentally, of physicists and chemists !), though still in an early stage, signals that the time is ripe for an appraisal and review of the theoretical basis of atom-molecule collisions. It is especially important for the experimentalist in the field to have a working knowledge of the theory and computational methods required to describe the experimentally observable behavior of the system. By now many of the alternative theoretical approaches and computational procedures have been tested and intercompared. More-or-Iess optimal methods for dealing with each aspect are emerging. In many cases working equations, even schematic algorithms, have been developed, with assumptions and caveats delineated.
