Molecular Kinetics In Condensed Phases
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Author | : Ron Elber |
Publisher | : John Wiley & Sons |
Total Pages | : 289 |
Release | : 2020-02-10 |
Genre | : Science |
ISBN | : 1119176778 |
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.
Author | : Abraham Nitzan |
Publisher | : Oxford University Press |
Total Pages | : 742 |
Release | : 2006-04-06 |
Genre | : Science |
ISBN | : 0198529791 |
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.
Author | : Henry Eyring |
Publisher | : Elsevier |
Total Pages | : 817 |
Release | : 2012-12-02 |
Genre | : Science |
ISBN | : 0323142397 |
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.
Author | : Rui Lai |
Publisher | : |
Total Pages | : 0 |
Release | : 2018 |
Genre | : Chemical kinetics |
ISBN | : 9780355863956 |
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.
Author | : Niels E. Henriksen |
Publisher | : Oxford University Press |
Total Pages | : 544 |
Release | : 2018-11-01 |
Genre | : Science |
ISBN | : 0192527207 |
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.
Author | : Niels E. Henriksen |
Publisher | : Oxford University Press, USA |
Total Pages | : 391 |
Release | : 2008 |
Genre | : Science |
ISBN | : 0199203865 |
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.
Author | : Gennadiĭ Efremovich Zaikov |
Publisher | : |
Total Pages | : 216 |
Release | : 2003 |
Genre | : Science |
ISBN | : |
Reactions in Condensed Phases - Kinetics & Thermodynamics
Author | : Bruce J Berne |
Publisher | : World Scientific |
Total Pages | : 881 |
Release | : 1998-06-17 |
Genre | : Science |
ISBN | : 9814496057 |
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.
Author | : |
Publisher | : |
Total Pages | : 378 |
Release | : 2008 |
Genre | : Chemical reaction, Conditions and laws of |
ISBN | : |
Author | : Bozzano G Luisa |
Publisher | : Elsevier |
Total Pages | : 398 |
Release | : 2012-12-02 |
Genre | : Science |
ISBN | : 0444599487 |
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.