Structure And Dynamics Of Molecular Systems

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Structure And Dynamics Of Molecular Systems

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Author : Raymond Daudel
language : en
Publisher:
Release Date : 1983

Structure And Dynamics Of Molecular Systems written by Raymond Daudel and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1983 with categories.

Molecular Structure And Dynamics

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Author : W. H. Flygare
language : en
Publisher: Prentice Hall
Release Date : 1978

Molecular Structure And Dynamics written by W. H. Flygare and has been published by Prentice Hall this book supported file pdf, txt, epub, kindle and other format this book has been release on 1978 with Science categories.

Good,No Highlights,No Markup,all pages are intact, Slight Shelfwear,may have the corners slightly dented, may have slight color changes/slightly damaged spine.

Structure And Dynamics Of Molecular Systems

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Author : R. Daudel
language : en
Publisher: Springer Science & Business Media
Release Date : 1985-04-30

Structure And Dynamics Of Molecular Systems written by R. Daudel 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 1985-04-30 with Science categories.

This volume is the first of a set of two which contain the invited lectures given at the international seminar of the same title held at the Centre de Mecanique Ondulatoire Appliquee du Centre National de la Recherche Scientifique in Paris (France) from October 1983 to May 1985. They are intended to provide a survey of topics of current interest relative to the structure and the dynamics of molecular systems. The papers have been selected on the basis of their relevance to the following four topics: i) molecular conformations and transformations; ii) molecular relaxation and motion; iii) charge, spin and momentum distributions in molecular solids; iv) collective phenomena in condensed matter. The first volume deals f)1ostly with the first two topics, the second volume mostly with the last two. Each volume consists of about fifteen self contained, reference contributions covering recent achievements in active branches of molecular physics and physical chemistry. The first four papers of the present volume deal with theoretical aspects of structure and reactivity problems, with particular attention being paid to topology considerations, which have joined symmetry con siderations as an important tool in approaching chemistry problems. The treatment of nuclear probability density distributions is performed on a model basis for a simple system, even though it has come to the attention of theoreticians through experimental results for complex systems.

Structure And Dynamics Of Molecular Systems

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Author :
language : en
Publisher:
Release Date : 1985

Structure And Dynamics Of Molecular Systems written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1985 with categories.

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.

Structure And Dynamics Of Molecular Systems

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Author : R. Daudel
language : en
Publisher: Springer Science & Business Media
Release Date : 1986-05-31

Structure And Dynamics Of Molecular Systems written by R. Daudel 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 1986-05-31 with Science categories.

This volume is the second of a set of two which contain 28 selected from the l. j. O invited lectures given at the internatim;al seminar of the same title held at the Centre de Mecanique Ondulatoire Appliquee du Centre National de la Recherche Scientifique in Paris (France) from October 1983 to May 1985. They are intended to provide a survey of topics of current interest relative to the structure and the dynamics of molecular systems. The papers have been selected on the basis of their relevance to the following four topics: i) molecular conformations and transformations; H) molecular relaxation and motion; iii) charge, spin and momentum distributions and intermolecular interactions; iv) collective phenomena in condensed matter. The first volume deals mostly with the first two topics, the second volume mostly with the last two. The two volumes consist of an approximately equal number of self-con tained, reference contributions covering recent achievements in active branches of molecular physics and physical chemistry. The first two papers of the present volume deal with theoretical aspects of intermolecular interactions: the first paper with the physical origin of the so-called non-exchange molecular terms, a complete deriva tion of which is given using Rayleigh-Schrodinger second-order perturba tion theory; the second paper with the symmetry analysis of the effects of interactions between rigid molecules and crystal environments, using the isodynamic-group theoretical approach devised by Altmann for non rigid systems.

Molecular Dynamics

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Author : Perla Balbuena
language : en
Publisher: Elsevier
Release Date : 1999-04-22

Molecular Dynamics written by Perla Balbuena and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-04-22 with Science categories.

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Conical Intersections

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Author : Wolfgang Domcke
language : en
Publisher: World Scientific
Release Date : 2004

Conical Intersections written by Wolfgang Domcke and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with Science categories.

This invaluable book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical physics literature.

The Molecular Dynamics Of Liquid Crystals

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Author : G.R. Luckhurst
language : en
Publisher: Springer Science & Business Media
Release Date : 1994-04-30

The Molecular Dynamics Of Liquid Crystals written by G.R. Luckhurst 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 1994-04-30 with Science categories.

Liquid-crystalline phases are now known to be formed by an ever growing range of quite diverse materials, these include those of low molecular weight as well as the novel liquid-crystalline polymers, such phases can also be induced by the addition of a solvent to amphiphilic systems leading to lyotropic liquid crystals. Irrespective of the structure of the constituent molecules these numerous liquid-cl)'Stailine phases are characterised by their long range orientational order. In addition certain phases exhibit elements of long range positional order. Our understanding, both experimental and theoretical, at the molecular level of the static behaviour of these fascinating and important materials is now well advanced. In contrast the influence of the long range order; both orientational and positional, on the molecular dynamics in liquid Cl)'Stais is less well understood. In an attempt to address this situation a NATO Advanced Study Institute devoted to liquid ctystal dynamics was held at n Ciocco, Barga, Italy in September 1989. This brought together experimentalists and theoreticians concerned with the various dynamical processes occurring in all liquid crystals. The skills of the participants was impressively wide ranging; they spanned the experimental techniques used in the study of molecular dynamics, the nature of the systems investigated and the theoretical models employed to understand the results. While much was learnt it was also recognised that much more needed to be done in order to advance our understanding of molecular dynamics in liquid Cl)'Stais.

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.