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Potential Energy Hypersurfaces
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Book Synopsis Potential Energy Hypersurfaces by : Paul G. Mezey
Download or read book Potential Energy Hypersurfaces written by Paul G. Mezey and published by Elsevier Publishing Company. This book was released on 1987 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: The importance of the potential surface model has led naturally to a large number of studies on the subject, where the emphasis has usually been placed on lower dimensional problems, such as the reaction dynamics of diatomic to four-atom systems, or conformational problems restricted to few internal rotations. The purposes and methods of this book are, however, somewhat different from those of most studies on potential surface problems. The emphasis here is placed on those fundamental properties of potential energy hypersurfaces that are general for higher dimensions, that is, for larger molecules. The study of these properties requires some of the tools of global analysis that are not among the routine mathematical techniques of quantum chemists: topology, homotopy, and homology. This book provides the reader with an introduction to the fundamentals and to some of the more recent developments in the theory of potential energy hypersurfaces. The text is fairly self-contained. It requires no previous mathematical knowledge from the reader beyond that needed in an undergraduate quantum chemistry course.
Book Synopsis Potential Energy Surfaces by : Alexander F. Sax
Download or read book Potential Energy Surfaces written by Alexander F. Sax and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: Potential Energy Surfaces is a collection of lectures given at the 1996 Mariapfarr Workshop in Theoretical Chemistry, organized by Alexander F. Sax. The Mariapfarr Workshops' aim is to discuss in-depth topics in Theoretical Chemistry. The target group of these workshops is graduate students and postdocs.
Book Synopsis Conceptual Perspectives in Quantum Chemistry by : Jean-Louis Calais
Download or read book Conceptual Perspectives in Quantum Chemistry written by Jean-Louis Calais and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt: The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists; are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.
Book Synopsis Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches by : Ramón Carbó
Download or read book Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches written by Ramón Carbó and published by Springer Science & Business Media. This book was released on 1995-07-31 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Similarities in chemical reactivity depend on molecular properties, and are ultimately dependent on the similarities of electronic structures. Fundamentally, quantum chemical similarities are manifested in similarities of molecular behaviour. This book covers both the quantum chemical origins and the methods of phenomenological descriptions of molecular similarity. The emphasis on reactivity is a unique feature. The exposition of computational methods and the prediction of reactivities, as well as the description of actual computer programs constitute important aspects of the book. Specific applications in drug design and techniques for the interpretation of the roles of functional groups in reactivity are of interest in molecular engineering. The selection of topics provides a detailed and balanced introduction to the field of similarity-based assessment of chemical reactivity. For researchers and graduate students in both fundamental chemistry and applied fields, such as biochemistry, pharmacology and drug design.
Book Synopsis Excited State in Chemical Physics, Volume 45, Part 2 by : J. W. McGowan
Download or read book Excited State in Chemical Physics, Volume 45, Part 2 written by J. W. McGowan and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Book Synopsis The Reaction Path in Chemistry: Current Approaches and Perspectives by : D. Heidrich
Download or read book The Reaction Path in Chemistry: Current Approaches and Perspectives written by D. Heidrich and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mechanisms and particularly when it is used as a basis for reaction rate theories above and beyond TST. The RP is a theoretical instrument that now forms the "theoretical heart" of "direct dynamics". It is particularly useful for the interpretation of reactions in common chemical systems. A suitable definition of the RP of potential energy surfaces is necessary to ensure that the reaction theories based on it will possess sufficiently high quality. Thus, we have to consider three important fields of research: - Analysis of potential energy surfaces and the definition and best calculation of the RPs or - at least - of a number of selected and chemically interesting points on it. - The further development of concrete vers ions of reaction theory beyond TST which are applicable for common chemical systems using the RP concept.
Book Synopsis Applied Quantum Chemistry by : Vedene H. Smith Jr.
Download or read book Applied Quantum Chemistry written by Vedene H. Smith Jr. and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume constitutes the proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry held during the International Chemical Congress of Pacific Basin Societies, 16-21 December 1984, in Honolulu, Hawaii. The Symposium was held in honour of the five Nobel Laureates who have contributed so extensively to the development of Applied Quantum Chemistry. K. Fukui, G. Herzberg, R. Hoffmann, W.N. Lipscomb and R.S. Mulliken. Professors Fukui, Hoffmann and Lipscomb attended and presented plenary lectures to the Symposium. Their lectures and the other invited papers and invited poster presentations brought into focus the current state of Applied Quantum Chemistry and showed the importance of the interaction between quantum theory and experiment. We are indebted to the Subdivision of Theoretical Chemistry and the Division of Physical Chemistry of the American Chemical Society, the Division of Physical Chemistry of the Chemical Institute of Canada, Energy Conversion Devices, Inc., the IBM Corporation, and the Congress for their financial support which helped to make the Symposium possible. We would like to thank Dr. Philip Payne for making some of the local arrangements, and Mrs. Betty McIntosh for her assistance in arranging the Symposium and in the preparation of these proceedings for publication.
Book Synopsis Library of Congress Subject Headings by : Library of Congress
Download or read book Library of Congress Subject Headings written by Library of Congress and published by . This book was released on 2011 with total page 1668 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Library of Congress Subject Headings by : Library of Congress. Cataloging Policy and Support Office
Download or read book Library of Congress Subject Headings written by Library of Congress. Cataloging Policy and Support Office and published by . This book was released on 2009 with total page 1596 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Stochastic Dynamics Of Reacting Biomolecules by : Werner Ebeling
Download or read book Stochastic Dynamics Of Reacting Biomolecules written by Werner Ebeling and published by World Scientific. This book was released on 2003-01-29 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a book about the physical processes in reacting complex molecules, particularly biomolecules. In the past decade scientists from different fields such as medicine, biology, chemistry and physics have collected a huge amount of data about the structure, dynamics and functioning of biomolecules. Great progress has been achieved in exploring the structure of complex molecules. However, there is still a lack of understanding of the dynamics and functioning of biological macromolecules. In particular this refers to enzymes, which are the basic molecular machines working in living systems. This book contributes to the exploration of the physical mechanisms of these processes, focusing on critical aspects such as the role of nonlinear excitations and of stochastic effects. An extensive range of original results has been obtained in the last few years by the authors, and these results are presented together with a comprehensive survey of the state of the art in the field.
Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2013-11-21 with total page 1272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestible sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. An appendix on the Internet supplements this book. - Presents the widest range of quantum chemical problems covered in one book - Unique structure allows material to be tailored to the specific needs of the reader - Informal language facilitates the understanding of difficult topics
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 Oxford University Press. 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 Combustion Chemistry by : W. C. Jr. Gardiner
Download or read book Combustion Chemistry written by W. C. Jr. Gardiner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Detailed study of the rates and mechanisms of combustion reactions has not been in the mainstream of combustion research until the recent recognition that further progress in optimizing burner performance and reducing pollutant emission can only be done with fundamental understanding of combustion chemistry. This has become apparent at a time when our understanding of the chemistry, at least of small-molecule combustion, and our ability to model combustion processes on large computers have developed to the point that real confidence can be placed in the results. This book is an introduction for outsiders or beginners as well as a reference work for people already active in the field. Because the spectrum of combustion scientists ranges from chemists with little computing experience to engineers who have had only one college chemistry course, everything needed to bring all kinds of beginners up to the level of current practice in detailed combustion modeling is included. It was a temptation to include critical discussions of modeling results and computer programs that would enable outsiders to start quickly into problem solving. We elected not to do either, because we feel that the former are better put into the primary research literature and that people who are going to do combustion modeling should either write their own programs or collaborate with experts. The only exception to this is in the thermochemical area, where programs have been included to do routine fitting operations. For reference purposes there are tables of thermochemical, transport-property, and rate coefficient data.
Book Synopsis Desorption Induced by Electronic Transitions DIET V by : Alan R. Burns
Download or read book Desorption Induced by Electronic Transitions DIET V written by Alan R. Burns and published by Springer Science & Business Media. This book was released on 2013-03-07 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume in the Springer Series on Surface Sciences presents a recent account of advances in the ever-broadening field of electron-and photon-stimulated sur face processes. As in previous volumes, these advances are presented as the proceedings of the International Workshop on Desorption Induced by Electronic Transitions; the fifth workshop (DIET V) was held in Taos, New Mexico, April 1-4, 1992. It will be abundantly clear to the reader that "DIET" is not restricted to desorption, but has for several years included photochemistry, non-thermal surface modification, exciton self-trapping, and many other phenomena that are induced by electron or photon bombardment. However, most stimulated surface processes do share a common physics: initial electronic excitation, localization of the excitation, and conversion of electronic energy into nuclear kinetic energy. It is the rich variation of this theme which makes the field so interesting and fruitful. We have divided the book into eleven parts in order to emphasize the wide range of materials that are examined and to highlight recent experimental and theoretical advances. Naturally, there is considerable overlap between sections, and many papers would be appropriate in more than one part. Part I focuses on perhaps the most active area in the field today: electron attachment. Here the detection and characterization of negative ions formed by attachment of elec trons supplied externally from the vacuum are discussed. In addition, the first observations of negative ions formed by substrate photoelectrons are presented.
Book Synopsis Computational Chemistry by : Errol G. Lewars
Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2010-11-10 with total page 675 pages. Available in PDF, EPUB and Kindle. Book excerpt: This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Book Synopsis Energy Landscapes, Inherent Structures, and Condensed-Matter Phenomena by : Frank H. Stillinger
Download or read book Energy Landscapes, Inherent Structures, and Condensed-Matter Phenomena written by Frank H. Stillinger and published by Princeton University Press. This book was released on 2015-11-17 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents an authoritative and in-depth treatment of potential energy landscape theory, a powerful analytical approach to describing the atomic and molecular interactions in condensed-matter phenomena. Drawing on the latest developments in the computational modeling of many-body systems, Frank Stillinger applies this approach to a diverse range of substances and systems, including crystals, liquids, glasses and other amorphous solids, polymers, and solvent-suspended biomolecules. Stillinger focuses on the topography of the multidimensional potential energy hypersurface created when a large number of atoms or molecules simultaneously interact with one another. He explains how the complex landscape topography separates uniquely into individual "basins," each containing a local potential energy minimum or "inherent structure," and he shows how to identify interbasin transition states—saddle points—that reside in shared basin boundaries. Stillinger describes how inherent structures and their basins can be classified and enumerated by depth, curvatures, and other attributes, and how those enumerations lead logically from vastly complicated multidimensional landscapes to properties observed in the real three-dimensional world. Essential for practitioners and students across a variety of fields, the book illustrates how this approach applies equally to systems whose nuclear motions are intrinsically quantum mechanical or classical, and provides novel strategies for numerical simulation computations directed toward diverse condensed-matter systems.
Book Synopsis Radiation Induced Molecular Phenomena in Nucleic Acids by : Manoj Shukla
Download or read book Radiation Induced Molecular Phenomena in Nucleic Acids written by Manoj Shukla and published by Springer Science & Business Media. This book was released on 2008-05-08 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive theoretical and experimental analysis of UV-radiation and low energy electron induced phenomena in nucleic acid bases (NABs) and base assemblies are presented in this book. NABs are highly photostable; the absorbed energy is dissipated in the form of ultrafast nonradiative decay. This book highlights the possible mechanisms of these phenomena which is important for all living species and discusses technical challenges in exploration of these processes.
