Molecular Kinetics In Condensed Phases

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Molecular Kinetics in Condensed Phases

Ron Elber,Dmitrii E. Makarov,Henri Orland
Molecular Kinetics in Condensed Phases Book PDF

Author : Ron Elber,Dmitrii E. Makarov,Henri Orland
Publisher : John Wiley & Sons
Page : 289 pages
File Size : 55,9 Mb
Release : 2020-02-10
Category : Science
ISBN : 9781119176770

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Molecular Kinetics in Condensed Phases by Ron Elber,Dmitrii E. Makarov,Henri Orland Pdf

A guide to the theoretical and computational toolkits for the modern study of molecular kinetics in condensed phases Molecular Kinetics in Condensed Phases: Theory, Simulation and Analysis puts the focus on the theory, algorithms, simulations methods and analysis of molecular kinetics in condensed phases. The authors – noted experts on the topic – offer a detailed and thorough description of modern theories and simulation methods to model molecular events. They highlight the rigorous stochastic modelling of molecular processes and the use of mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times and transition path times. The book’s exploration of simulations examines atomically detailed modelling of molecules in action and the connections of these simulations to theory and experiment. The authors also explore the applications that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. This important book: Offers an introduction to the topic that combines theory, simulation and analysis Presents a guide written by authors that are well-known and highly regarded leaders in their fields Contains detailed examples and explanation of how to conduct computer simulations of kinetics. A detailed study of a two-dimensional system and of a solvated peptide are discussed. Discusses modern developments in the field and explains their connection to the more traditional concepts in chemical dynamics Written for students and academic researchers in the fields of chemical kinetics, chemistry, computational statistical mechanics, biophysics and computational biology, Molecular Kinetics in Condensed Phases is the authoritative guide to the theoretical and computational toolkits for the study of molecular kinetics in condensed phases.

Theories of Molecular Reaction Dynamics

Niels E. Henriksen,Flemming Yssing Hansen
Theories of Molecular Reaction Dynamics Book PDF

Author : Niels E. Henriksen,Flemming Yssing Hansen
Publisher : Oxford Graduate Texts
Page : 458 pages
File Size : 50,5 Mb
Release : 2018
Category : Chemical reaction, Conditions and laws of
ISBN : 9780198805014

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Theories of Molecular Reaction Dynamics by Niels E. Henriksen,Flemming Yssing Hansen Pdf

This book deals with a central topic at the interface of chemistry and physics--the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems. The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.

Chemical Dynamics in Condensed Phases

Abraham Nitzan
Chemical Dynamics in Condensed Phases Book PDF

Author : Abraham Nitzan
Publisher : Oxford University Press
Page : 743 pages
File Size : 48,9 Mb
Release : 2006-04-06
Category : Science
ISBN : 0198529791

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Chemical Dynamics in Condensed Phases by Abraham Nitzan Pdf

Graduate level textbook presenting some of the most fundamental processes that underlie physical, chemical and biological phenomena in complex condensed phase systems. Includes in-depth descriptions of relevant methodologies, and provides ample introductory material for readers of different backgrounds.

Reaction In Condensed Phases

Henry Eyring
Reaction In Condensed Phases Book PDF

Author : Henry Eyring
Publisher : Elsevier
Page : 817 pages
File Size : 46,7 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323142397

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Reaction In Condensed Phases by Henry Eyring Pdf

Physical Chemistry: An Advanced Treatise: Reactions in Condensed Phases, Volume VII, deals with reactions in condensed phases. The purpose of this treatise is to present a comprehensive treatment of physical chemistry for advanced students and investigators in a reasonably small number of volumes. An attempt has been made to include all important topics in physical chemistry together with borderline subjects which are of particular interest and importance. The book begins by discussing the basic principles of reaction rates in solution. This is followed by separate chapters on estimating the rate parameters of elementary reactions; the use of correlation diagrams to interpret organic reactions; perturbation of reaction rates by substituents; and inorganic reactions. Subsequent chapters cover the important field of free radicals, including chain reactions and solvent effects; heterogeneous catalysis; various types of surface reactions; surface annealing; electron reactions; nucleation; and radiation chemistry. The book presents a broad picture of current developments in reaction rates in condensed phases in a form accessible to all students of chemical kinetics. This treatment, by experts in widely different areas, will hopefully meet many student needs and provide a useful overview for all.

Many-body Theory of Molecules, Clusters, and Condensed Phases

Norman Henry March
Many body Theory of Molecules Clusters and Condensed Phases Book PDF

Author : Norman Henry March
Publisher : World Scientific
Page : 913 pages
File Size : 46,6 Mb
Release : 2010
Category : Science
ISBN : 9789814271783

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Many-body Theory of Molecules, Clusters, and Condensed Phases by Norman Henry March Pdf

This book provides a comprehensive review of seminal as well as recent results in the theory of condensed phases, including liquid metals, quantum liquids and Wigner crystals, along with selected applications, especially in the physical chemistry of molecules and clusters. A large part of this work is dedicated to the Thomas-Fermi semiclassical approximation for molecules and condensed phases, and its extension to inhomogeneous electron liquids and liquid metals. Correlation effects in quantum liquids and Wigner crystallization are other areas of focus of this work, with an emphasis towards the effect of low dimensionality and magnetic fields. The volume is a collection of reprints by N H March and collaborators over five decades. Sample Chapter(s). Chapter 1: Kinetic and Potential Energies of an Electron Gas (761 KB). Contents: Quantal Electron Crystals; Structure, Forces and Electronic Correlation Functions in Liquid Metals: Nuclear Structure Factor and Pair Potentials in Some sp Liquid Metals; Electronic Correlation Functions in Liquid Metals; One-Body Potential Theory of Molecules and Condensed Matter: ThomasOCoFermi Semiclassical Approximation; Transcending ThomasOCoFermi Theory; Applications of One-Body Potential Theory: Local and Non-local. Readership: Graduate students, researchers and academics in theoretical physics; condensed matter theorists and quantum chemists."

Theories of Molecular Reaction Dynamics

Niels E. Henriksen,Flemming Y. Hansen
Theories of Molecular Reaction Dynamics Book PDF

Author : Niels E. Henriksen,Flemming Y. Hansen
Publisher : Oxford University Press on Demand
Page : 391 pages
File Size : 49,9 Mb
Release : 2008
Category : Science
ISBN : 9780199203864

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Theories of Molecular Reaction Dynamics by Niels E. Henriksen,Flemming Y. Hansen Pdf

This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.

Reactions in Condensed Phases

Gennadiĭ Efremovich Zaikov,Victor M. M. Lobo
Reactions in Condensed Phases Book PDF

Author : Gennadiĭ Efremovich Zaikov,Victor M. M. Lobo
Publisher : Unknown
Page : 216 pages
File Size : 43,9 Mb
Release : 2003
Category : Science
ISBN : STANFORD:36105111810110

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Reactions in Condensed Phases by Gennadiĭ Efremovich Zaikov,Victor M. M. Lobo Pdf

Reactions in Condensed Phases - Kinetics & Thermodynamics

Research in Chemical Kinetics

Bozzano G Luisa
Research in Chemical Kinetics Book PDF

Author : Bozzano G Luisa
Publisher : Elsevier
Page : 398 pages
File Size : 46,6 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780444599483

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Research in Chemical Kinetics by Bozzano G Luisa Pdf

Research in Chemical Kinetics, Volume 1 focuses on authoritative review articles on a wide range of developing topics in the kinetics of gaseous and condensed phases. The selection first elaborates on gas-phase kinetics of free radicals studied by pulse radiolysis combined with time-resolved infrared diode laser spectroscopy and solid/liquid reactions of environmental significance. Discussions focus on coprecipitation of phosphate with calcite, reactions of silica and quartz, infrared spectroscopy of free radicals, and kinetics of methyl radicals. The book then examines the collision energy dependence of reaction cross sections and photoelectrochemical dynamics, including organometallic photoelectrochemistry and photofragmentation voltammetry, contrasting reactivity of ion radical excited states, photoelectrochemical reaction mechanisms, and experimental methods. The publication tackles collisional electronic energy transfer in CN free radicals, photo-ion imaging techniques and future directions in reactive scattering, and photoelectrochemical dynamics. Topics include photoelectrochemical reaction mechanisms, photoelectrochemical measurement of quantum yields, photofragment translational spectroscopy, and velocity distributions. The selection is a valuable reference for researchers interested in the kinetics of gaseous and condensed phases.

Reaction Dynamics in Clusters and Condensed Phases

Joshua Jortner,R.D. Levine,A. Pullman
Reaction Dynamics in Clusters and Condensed Phases Book PDF

Author : Joshua Jortner,R.D. Levine,A. Pullman
Publisher : Springer Science & Business Media
Page : 562 pages
File Size : 53,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401107860

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Reaction Dynamics in Clusters and Condensed Phases by Joshua Jortner,R.D. Levine,A. Pullman Pdf

The Twenty Sixth Jerusalem Symposium reflected the high standards of these distinguished scientific meetings, which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The topic at this year's Jerusalem Symposium was reaction dynamics in clusters and condensed phases, which constitutes a truly interdisciplinary subject of central interest in the areas of chemical dynamics, kinetics, photochemistry and condensed matter chemical physics. The main theme of the Symposium was built around the exploration of the interrelationship between the dynamics in large finite clusters and in infinite bulk systems. The main issues addressed microscopic and macroscopic sol vation phenomena, cluster and bulk spectroscopy, photodissociation and vibrational predissociation, cage effects, interphase dynamics, reaction dynamics and energy transfer in clusters, dense fluids, liquids, solids and biophysical systems. The interdisciplinary nature of this research area was deliberated by intensive and extensive interactions between modern theory and advanced experimental methods. This volume provides a record of the invited lectures at the Symposium.

Physico-Chemical Phenomena in Thin Films and at Solid Surfaces

Anonim
Physico Chemical Phenomena in Thin Films and at Solid Surfaces Book PDF

Author : Anonim
Publisher : Elsevier
Page : 800 pages
File Size : 55,7 Mb
Release : 2007-06-07
Category : Science
ISBN : 0080480012

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Physico-Chemical Phenomena in Thin Films and at Solid Surfaces by Anonim Pdf

The book is devoted to the consideration of the different processes taking place in thin films and at surfaces. Since the most important physico-chemical phenomena in such media are accompanied by the rearrangement of an intra- and intermolecular coordinates and consequently a surrounding molecular ensemble, the theory of radiationless multi-vibrational transitions is used for its description. The second part of the book considers the numerous surface phenomena. And in the third part is described the preparation methods and characteristics of different types of thin films. Both experimental and theoretical descriptions are represented. Media rearrangement coupled with the reagent transformation largely determines the absolute value and temperature dependence of the rate constants and other characteristics of the considered processes. These effects are described at the atomic or molecular level based on the multi-phonon theory, starting from the first pioneering studies through to contemporary studies. A number of questions are included at the end of many chapters to further reinforce the material presented. · Unified approach to the description of numerous physico-chemical phenomena in different materials · Based on the pioneering research work of the authors · Explantion of a variety of experimental observations · Material is presented at two levels of complexity for specialists and non-specialists · Identifies existing and potential applications of the processes and phenomena · Includes questions at the end of some chapters to further reinforce the material discussed

Selected Readings in Chemical Kinetics

Margaret H. Back,Keith J. Laidler
Selected Readings in Chemical Kinetics Book PDF

Author : Margaret H. Back,Keith J. Laidler
Publisher : Elsevier
Page : 176 pages
File Size : 48,6 Mb
Release : 2013-09-11
Category : Science
ISBN : 9781483214634

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Selected Readings in Chemical Kinetics by Margaret H. Back,Keith J. Laidler Pdf

Selected Readings in Chemical Kinetics covers excerpts from 12 papers in the field of general and gas-phase kinetics. The book discusses papers on the laws of connexion between the conditions of a chemical change and its amount; on the reaction velocity of the inversion of the cane sugar by acids; and the calculation in absolute measure of velocity constants and equilibrium constants in gaseous systems. The text then tackles papers on simple gas reactions; on the absolute rate of reactions in condensed phases; on the radiation theory of chemical action; and on the theory of unimolecular reactions. Papers on the theories of unimolecular reactions at low pressures; on the reaction between hydrogen and bromine; and on the oxidation of phosphorus vapor at low pressures are also considered. The book further describes papers on the thermal decomposition of organic compounds from the standpoint of free radicals; as well as on a single chain mechanism for the thermal decomposition of hydrocarbons. The book will be invaluable to students of chemical kinetics.

Coarse-Graining of Condensed Phase and Biomolecular Systems

Gregory A. Voth
Coarse Graining of Condensed Phase and Biomolecular Systems Book PDF

Author : Gregory A. Voth
Publisher : CRC Press
Page : 492 pages
File Size : 45,9 Mb
Release : 2008-09-22
Category : Science
ISBN : 9781420059564

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Coarse-Graining of Condensed Phase and Biomolecular Systems by Gregory A. Voth Pdf

Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.

Linking the Gaseous and Condensed Phases of Matter

Loucas G. Christophorou,Eugen Illenberger,Werner F. Schmidt
Linking the Gaseous and Condensed Phases of Matter Book PDF

Author : Loucas G. Christophorou,Eugen Illenberger,Werner F. Schmidt
Publisher : Springer Science & Business Media
Page : 578 pages
File Size : 45,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461525400

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Linking the Gaseous and Condensed Phases of Matter by Loucas G. Christophorou,Eugen Illenberger,Werner F. Schmidt Pdf

The Advanced Study Institute (ASI) on "Linking the Gaseous and Condensed Phases of Matter: The Behavior of Slow Electrons" was held at Patras, Greece, September 5-18, 1993. The organizers of the Patras ASI felt that the study of the electronic properties of matter in various states of aggregation has advanced to a point where further progress required the interfacing of the phases of matter in order to find out and to understand how the microscopic and macroscopic properties of materials and processes change as we go from low pressure gas to the condensed phase. This approach is of foremost significance both from the point of view of basic research and of applications. Linking the electronic properties of the gaseous and condensed phases of matter is a fascinating new frontier of science embracing scientists not only from physics and chemistry but also from the life sciences and engineering. The Patras ASI brought together some of the world's foremost experts who work in the field of electronic properties of molecular gases, clusters, liquids, and solids. The thirty five lectures given at the meeting as well as the twenty nine poster papers presented and the formal and informal discussions that took place focused largely on the behavior of slow electrons in matter.

The Theory of Kinetics

R.G. Compton,C.H. Bamford,C.F.H. Tipper†
The Theory of Kinetics Book PDF

Author : R.G. Compton,C.H. Bamford,C.F.H. Tipper†
Publisher : Elsevier
Page : 501 pages
File Size : 40,5 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780444600707

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The Theory of Kinetics by R.G. Compton,C.H. Bamford,C.F.H. Tipper† Pdf

The Theory of Kinetics covers the practice and theory of kinetics and the kinetics of inorganic and organic reactions in gaseous and condensed phases and at interfaces. This text is composed of five chapters and starts with a review of the kinetic characterization of complex reaction systems. The succeeding chapter describes the formal and radical kinetics, as well as the energy factor in chain reactions. These topics are followed by a survey of the theory of the kinetics of elementary gas phase reactions and the unimolecular reaction of activated chemical species. The discussion then shifts to the general properties, reactions, and the theory of elementary reactions in solution. The last chapter examines the theory of kinetics of solid-state reactions. This book is of great value to physical, inorganic, and organic chemists.

Molecular Physical Chemistry

José J. C. Teixeira-Dias
Molecular Physical Chemistry Book PDF

Author : José J. C. Teixeira-Dias
Publisher : Springer
Page : 457 pages
File Size : 45,6 Mb
Release : 2017-01-16
Category : Science
ISBN : 9783319410937

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Molecular Physical Chemistry by José J. C. Teixeira-Dias Pdf

This is the physical chemistry textbook for students with an affinity for computers! It offers basic and advanced knowledge for students in the second year of chemistry masters studies and beyond. In seven chapters, the book presents thermodynamics, chemical kinetics, quantum mechanics and molecular structure (including an introduction to quantum chemical calculations), molecular symmetry and crystals. The application of physical-chemical knowledge and problem solving is demonstrated in a chapter on water, treating both the water molecule as well as water in condensed phases. Instead of a traditional textbook top-down approach, this book presents the subjects on the basis of examples, exploring and running computer programs (Mathematica®), discussing the results of molecular orbital calculations (performed using Gaussian) on small molecules and turning to suitable reference works to obtain thermodynamic data. Selected Mathematica® codes are explained at the end of each chapter and cross-referenced with the text, enabling students to plot functions, solve equations, fit data, normalize probability functions, manipulate matrices and test physical models. In addition, the book presents clear and step-by-step explanations and provides detailed and complete answers to all exercises. In this way, it creates an active learning environment that can prepare students for pursuing their own research projects further down the road. Students who are not yet familiar with Mathematica® or Gaussian will find a valuable introduction to computer-based problem solving in the molecular sciences. Other computer applications can alternatively be used. For every chapter learning goals are clearly listed in the beginning, so that readers can easily spot the highlights, and a glossary in the end of the chapter offers a quick look-up of important terms.