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 742 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.
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.
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.
Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford University Press, USA. 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.
Download or read book Theoretical Methods in Condensed Phase Chemistry written by S.D. Schwartz and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.
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.
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.
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.
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 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.
Download or read book Modern Methods for Multidimensional Dynamics Computations in Chemistry written by Donald Leo Thompson and published by World Scientific. This book was released on 1998 with total page 764 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other ?novices? who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
Download or read book Chemical Reactions and Their Control on the Femtosecond Time Scale written by Pierre Gaspard and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 984 pages. Available in PDF, EPUB and Kindle. Book excerpt: Continuing the tradition of the Advances in Chemical Physics series, Volume 101: Chemical Reactions and Their Control on the Femtosecond Time Scale details the extraordinary findings reported at the XXth Solvay Conference on Chemistry, held at the Universite Libre de Bruxelles, Belgium, from November 28 to December 2, 1995. This new volume discusses the remarkable opportunities afforded by the femtosecond laser, focusing on the host of phenomena this laser has made it possible to observe. Examining molecules on the intrinsic time scale of their vibrations as well as their dissociative motions and electronic excitations represents only part of a broadened scientific window made possible by the femtosecond laser. The assembled studies, with follow-up discussions, reflect the many specialties and perspectives of the Conference's 65 participants as well as their optimism concerning the breadth of scientific discovery now open to them. The studies shed light on the laser's enhanced technical reach in the area of coherent control of chemical reactions as well as of more general quantum systems. The theoretical fundamentals of femto-chemistry, the unique behavior of the femtosecond laser, and a view toward future technological applications were also discussed: * Femtochemistry: chemical reaction dynamics and their control * Coherent control with femtosecond laser pulses * Femtosecond chemical dynamics in condensed phases * Control of quantum many-body dynamics * Experimental observation of laser control * Solvent dynamics and RRKM theory of clusters * High-resolution spectroscopy and intramolecular dynamics * Molecular Rydberg states and ZEKE spectroscopy * Transition-state spectroscopy and photodissociation * Quantum and semiclassical theories of chemical reaction rates. A fascinating and informative status report on the cutting-edge chemical research made possible by the femtosecond laser, Chemical Reactions and Their Control on the Femtosecond Time Scale is an indispensable volume for professionals and students alike. The femtosecond laser and chemistry's extraordinary new frontier of molecular motions observed on the scale of a quadrillionth of a second. Research chemists have only tapped the surface of the spectacular reach and precision of the femtosecond laser, a technology that has allowed them to observe the dynamics of molecules on the intrinsic time scale of their vibrations, dissociative motions, and electronic excitations. Volume 101 in the Advances in Chemical Physics series, Chemical Reactions and Their Control on the Femtosecond Time Scale details their extraordinary findings, presented at the XXth Solvay Conference on Chemistry, in Brussels. The studies reflect the work, in part, of the Conference's 65 participants, including many prominent contributors. Together they shed light on the laser's enhanced technical range in the area of coherent control of chemical reactions as well as of more general quantum systems. The theoretical fundamentals of femtochemistry, the unique behavior of the femtosecond laser, and a view toward future technological applications were also discussed. An exceptionally up-to-date examination of the chemical analyses made possible by the femtosecond laser, Chemical Reactions and Their Control on the Femtosecond Time Scale is an important reference for professionals and students interested in enhancing their research capabilities with this remarkable tool. From 1993 to 1996, she worked with Dr. P. Gaspard at the Universite Libre de Bruxelles, Belgium, on the application of new semiclassical techniques to elementary chemical reaction processes.
Download or read book Ultrafast Dynamics of Chemical Systems written by J.D. Simon and published by Springer Science & Business Media. This book was released on 1994-02-28 with total page 406 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents an up-to-date overview of developments in the field of ultrafast reaction dynamics in condensed phases. Thirteen contributions, written by leading experts, report on a variety of chemical phenomena studied by many different experimental and theoretical techniques. Topics discussed include ultrafast spectroscopic techniques; aspects of electron transfer reactions ranging from solvent effects; intermolecular and intramolecular systems, to dynamics at semiconductor surfaces; the dynamics of chemical systems using Raman spectroscopy; pericyclic photochemical rearrangements and photodissociation reactions; solvent--solute interaction dynamics; and chemical dynamics in clusters. Theoretical treatments of impulsive femtosecond pump-probe spectroscopy, solvation dynamics and electron transfer are presented. The field of ultrafast chemistry is growing rapidly. The works described in this volume provide an overview of many of the exciting areas currently under study. For researchers interested in up-to-date theoretical and experimental developments in ultrafast spectroscopy in chemical systems.
Download or read book Theoretical Studies of Chemical Kinetics and Dynamics in Condensed Phases and Gases written by Rui Lai and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical models have brought unprecedented views of chemical kinetics and dynamics. This dissertation presents the results of theoretical and computational studies on several molecular systems: enzyme reactions in aqueous solution and charged molecules (ions) mobility in He and N2 gases.
Download or read book Chemical Kinetics and Reaction Dynamics written by Santosh K. Upadhyay and published by Springer Science & Business Media. This book was released on 2007-04-29 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.
Download or read book Statistical Mechanics Theory and Molecular Simulation written by Mark Tuckerman and published by OUP Oxford. This book was released on 2010-02-11 with total page 719 pages. Available in PDF, EPUB and Kindle. Book excerpt: Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.
Download or read book Quantum Mechanics in Chemistry written by George C. Schatz and published by Courier Corporation. This book was released on 2012-04-30 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced graduate-level text looks at symmetry, rotations, and angular momentum addition; occupation number representations; and scattering theory. Uses concepts to develop basic theories of chemical reaction rates. Problems and answers.
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
