Theory And Application Of Quantum Molecular Dynamics
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Theory And Application Of Quantum Molecular Dynamics
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Author : John Zeng Hui Zhang
language : en
Publisher: World Scientific
Release Date : 1998-12-08
Theory And Application Of Quantum Molecular Dynamics written by John Zeng Hui Zhang and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-12-08 with Science categories.
This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the application of the modern reactive or rearrangement scattering theory, and is written in a fashion in which the development of the reactive scattering theory is closely coupled with its computational aspects for practical applications for realistic molecular reactions. The volume includes such topics as methods for calculating rovibrational states of molecules, fundamental quantum theory for scattering (nonreactive and reactive), modern time-independent computational methods for reactive scattering, general time-dependent wave packet methods for reactive scattering, dynamics theory of chemical reactions, dynamics of molecular fragmentation, semiclassical description of quantum mechanics, and also some useful appendices.The book is intended for the reader to not only understand the molecular reaction dynamics from the fundamental scattering theory, but also utilize the provided computational methodologies in their practical applications. It should benefit graduate students and researchers in the field of chemical physics.
Quantum Chemistry And Dynamics Of Excited States
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Author : Leticia González
language : en
Publisher: John Wiley & Sons
Release Date : 2021-02-01
Quantum Chemistry And Dynamics Of Excited States written by Leticia González and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-01 with Science categories.
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-08
Computational Chemistry written by Errol G. Lewars and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-05-08 with Science categories.
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. 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 Hückel 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.
Relativistic Quantum Theory Of Atoms And Molecules
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Author : Ian P Grant
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-04-15
Relativistic Quantum Theory Of Atoms And Molecules written by Ian P Grant and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-04-15 with Science categories.
This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.
Quantum Dynamics With Trajectories
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Author : Robert E. Wyatt
language : en
Publisher: Springer Science & Business Media
Release Date : 2005-05-20
Quantum Dynamics With Trajectories written by Robert E. Wyatt and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-05-20 with Mathematics categories.
This is a rapidly developing field to which the author is a leading contributor New methods in quantum dynamics and computational techniques, with applications to interesting physical problems, are brought together in this book Useful to both students and researchers
Free Energy Calculations
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Author : Christophe Chipot
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-01-08
Free Energy Calculations written by Christophe Chipot and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-01-08 with Language Arts & Disciplines categories.
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
Ab Initio Molecular Dynamics
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Author : Dominik Marx
language : en
Publisher: Cambridge University Press
Release Date : 2009-04-30
Ab Initio Molecular Dynamics written by Dominik Marx and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-04-30 with Science categories.
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Theory And Applications Of Computational Chemistry
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Author : Clifford Dykstra
language : en
Publisher: Elsevier
Release Date : 2011-10-13
Theory And Applications Of Computational Chemistry written by Clifford Dykstra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Science categories.
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Molecular Dynamics
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Author : Ruben Santamaria
language : en
Publisher: Springer Nature
Release Date : 2023-12-19
Molecular Dynamics written by Ruben Santamaria and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-19 with Science categories.
This molecular dynamics textbook takes the reader from classical mechanics to quantum mechanics and vice versa, and from few-body systems to many-body systems. It is self-contained, comprehensive, and builds the theory of molecular dynamics from basic principles to applications, allowing the subject to be appreciated by readers from physics, chemistry, and biology backgrounds while maintaining mathematical rigor. The book is enhanced with illustrations, problems and solutions, and suggested reading, making it ideal for undergraduate and graduate courses or self-study. With coverage of recent developments, the book is essential reading for students who explore and characterize phenomena at the atomic level. It is a useful reference for researchers in physics and chemistry, and can act as an entry point for researchers in nanoscience, materials engineering, genetics, and related fields who are seeking a deeper understanding of nature.
Molecular Quantum Electrodynamics
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Author : D. P. Craig
language : en
Publisher: Courier Corporation
Release Date : 1998-01-01
Molecular Quantum Electrodynamics written by D. P. Craig and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-01-01 with Science categories.
Self-contained, systematic introduction examines application of quantum electrodynamics to interpretation of optical experiments on atoms and molecules and explains the quantum theory of electromagnetic radiation and its interaction with matter.