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Molecular Kinetics In Condensed Phases
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Book Synopsis Molecular Kinetics in Condensed Phases by : Ron Elber
Download or read book Molecular Kinetics in Condensed Phases written by Ron Elber and published by John Wiley & Sons. This book was released on 2020-02-10 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Chemical Dynamics in Condensed Phases by : Abraham Nitzan
Download or read book Chemical Dynamics in Condensed Phases written by Abraham Nitzan and published by Oxford University Press. This book was released on 2006-04-06 with total page 743 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Theories of Molecular Reaction Dynamics by : Niels E. Henriksen
Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford University Press on Demand. This book was released on 2008 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Theories of Molecular Reaction Dynamics by : Niels E. Henriksen
Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford Graduate Texts. This book was released on 2018 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Reaction In Condensed Phases by : Henry Eyring
Download or read book Reaction In Condensed Phases written by Henry Eyring and published by Elsevier. This book was released on 2012-12-02 with total page 817 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Reactions in Condensed Phases by : Gennadiĭ Efremovich Zaikov
Download or read book Reactions in Condensed Phases written by Gennadiĭ Efremovich Zaikov and published by . This book was released on 2003 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reactions in Condensed Phases - Kinetics & Thermodynamics
Book Synopsis Many-body Theory Of Molecules, Clusters And Condensed Phases by : Norman H March
Download or read book Many-body Theory Of Molecules, Clusters And Condensed Phases written by Norman H March and published by World Scientific. This book was released on 2009-09-29 with total page 908 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Selected Readings in Chemical Kinetics by : Margaret H. Back
Download or read book Selected Readings in Chemical Kinetics written by Margaret H. Back and published by Elsevier. This book was released on 2013-09-11 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Reaction Dynamics in Clusters and Condensed Phases by : Joshua Jortner
Download or read book Reaction Dynamics in Clusters and Condensed Phases written by Joshua Jortner 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 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.
Book Synopsis Research in Chemical Kinetics by : Gerard Meurant
Download or read book Research in Chemical Kinetics written by Gerard Meurant and published by Newnes. This book was released on 2012-12-02 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: This series of volumes aims to publish authoritative review articles on a wide range of exciting and contemporary topics in gas and condensed phase kinetics. Research in Chemical Kinetics complements the acclaimed series Comprehensive Chemical Kinetics, and is edited by the same team of professionals. The reviews contained in this volume are concise, topical accounts of specific research written by acknowledged experts. The authors summarize their latest work and place it in a general context. Particular strengths of the volume are the quality of the contributions and their topicality, and the rapid publication realized.
Book Synopsis Classical and Quantum Dynamics in Condensed Phase Simulations by : Bruce J Berne
Download or read book Classical and Quantum Dynamics in Condensed Phase Simulations written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 880 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems. This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically. Contents:Barrier Crossing: Classical Theory of Rare but Important Events (D Chandler)Monte Carlo Simulations (D Frenkel)Molecular Dynamics Methods for the Enhanced Sampling of Phase Space (B J Berne)Constrained and Nonequilibrium Molecular Dynamics (G Ciccotti & M Ferrario)From Erying to Kramers: Computation of Diffusive Barrier Crossing Rates (M J Ruiz-Montero)Monte Carlo Methods for Sampling of Rare Event States (W Janke)Proton Transfer in Ice (D Marx)Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions (H Jónsson et al.)RAW Quantum Transition State Theory (G Mills et al.)Dynamics of Peptide Folding (R Elber et al.)Theoretical Studies of Activated Processes in Biological Ion Channels (B Roux & S Crouzy)The Semiclassical Initial Value Representation for Including Quantum Effects in Molecular Dynamics Simulations (W H Miller)Tunneling in the Condensed Phase: Barrier Crossing and Dynamical Control (N Makri)Feynman Path Centroid Methods for Condensed Phase Quantum Dynamics (G A Voth)Quantum Molecular Dynamics Using Wigner Representation (V S Filinov et al.)Nonadiabatic Molecular Dynamics Methods for Diffusion (D Laria et al.)and other papers Readership: Computational and statistical physicists. Keywords:Quantum;Molecular Dynamics;DynamicsReviews: “… this volume is a useful introduction to currently popular, and widely-used techniques in chemical and statistical physics. The authors are well-respected researchers in the field and the level is appropriate to graduate students and researchers.” Journal of Statistical Physics
Book Synopsis Physico-Chemical Phenomena in Thin Films and at Solid Surfaces by :
Download or read book Physico-Chemical Phenomena in Thin Films and at Solid Surfaces written by and published by Elsevier. This book was released on 2007-06-07 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Chemical Dynamics in Condensed Phases by : PROF ABRAHAM. NITZAN
Download or read book Chemical Dynamics in Condensed Phases written by PROF ABRAHAM. NITZAN and published by . This book was released on 2024-05-07 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive, advanced, self-contained text provides the theoretical foundations for the processes affecting molecular dynamics in condensed phases that are encountered in the chemistry laboratory as well as in biology and material science research.
Book Synopsis Research in Chemical Kinetics by : Gerard Meurant
Download or read book Research in Chemical Kinetics written by Gerard Meurant and published by Elsevier. This book was released on 2012-12-02 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis The Theory of Kinetics by : R.G. Compton
Download or read book The Theory of Kinetics written by R.G. Compton and published by Elsevier. This book was released on 2012-12-02 with total page 501 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Coarse-Graining of Condensed Phase and Biomolecular Systems by : Gregory A. Voth
Download or read book Coarse-Graining of Condensed Phase and Biomolecular Systems written by Gregory A. Voth and published by CRC Press. This book was released on 2008-09-22 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors carefully detail their own coarse-graining approach, exploring its motivation, strengths, weaknesses, and important application examples. They discuss two of the most successful coarse-graining schemes for soft matter: inverse and multiscale coarse-graining. The book also describes current coarse-grained model development for peptides and proteins at the amino acid level and larger length scales. Assembling the work of some of the most influential, world-renowned researchers in the field, this book provides a unified, in-depth overview of all the coarse-grained schemes developed for condensed phase and biomolecular systems. It shows the promise of coarse-graining as a revolutionary advancement in the scientific community.
Author :Loucas G. Christophorou Publisher :Springer Science & Business Media ISBN 13 :1461525403 Total Pages :578 pages Book Rating :4.4/5 (615 download)
Book Synopsis Linking the Gaseous and Condensed Phases of Matter by : Loucas G. Christophorou
Download or read book Linking the Gaseous and Condensed Phases of Matter written by Loucas G. Christophorou and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
