Reaction Rate Theory and Rare Events

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  • Publisher : Elsevier
  • Release : 01 March 2017
  • ISBN : 0444563490
  • Page : 668 pages
  • Rating : 4.5/5 from 103 voters

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Chemical reactions and rare events control the rates of many familiar and important processes. For example, chemical reaction rates and mechanisms are essential for understanding catalysis, biochemistry, electrochemistry, and the chemical processes that affect our environment. Aspects of crystallization, protein folding, nanotechnology, and materials science also involve rare events, but these processes have mechanisms that are often very different from the mechanisms of chemical reactions. Reaction rate theory and the theory of rare events were developed through separate efforts in chemistry and physics. Reaction Rate Theory and Rare Events Simulations bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. The book also discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. Reaction Rate Theory and Rare Events Simulations is an essential reference for students, professors, and scientists who use reaction rate theory or the theory of rare events. Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere in the literature, enabling the right selection of modelling Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events and reaction rates presenting a unique practical approach Uses graphics and explicit examples to explain concepts enabling easy understanding of the principles involved for wide audience with less knowledge in maths Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems to computational exercises for potential use in graduate courses and also as a reference on computational methods for understanding activated processes

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Reaction Rate Theory and Rare Events

Reaction Rate Theory and Rare Events
  • Author : Baron Peters
  • Publisher : Elsevier
  • Release Date : 2017-03-01
  • ISBN : 0444563490
GET THIS BOOKReaction Rate Theory and Rare Events

Chemical reactions and rare events control the rates of many familiar and important processes. For example, chemical reaction rates and mechanisms are essential for understanding catalysis, biochemistry, electrochemistry, and the chemical processes that affect our environment. Aspects of crystallization, protein folding, nanotechnology, and materials science also involve rare events, but these processes have mechanisms that are often very different from the mechanisms of chemical reactions. Reaction rate theory and the theory of rare events were developed through separate efforts in

Reaction Rate Theory and Rare Events

Reaction Rate Theory and Rare Events
  • Author : Baron Peters
  • Publisher : Elsevier
  • Release Date : 2017-03-22
  • ISBN : 9780444594709
GET THIS BOOKReaction Rate Theory and Rare Events

Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors

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  • Publisher : John Wiley & Sons
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GET THIS BOOKKinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials, Volume 151

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  • Publisher : John Wiley & Sons
  • Release Date : 2009-03-18
  • ISBN : 047074541X
GET THIS BOOKRare Event Simulation using Monte Carlo Methods

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GET THIS BOOKAdvances in Quantum Systems in Chemistry, Physics, and Biology

This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and graduate students working at universities and scientific institutes who are interested in the structure, properties, dynamics, and spectroscopy of atoms, molecules, biological systems, and condensed matter.

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GET THIS BOOKNucleation of Water

Nucleation of Water: From Fundamental Science to Atmospheric and Additional Applications provides a comprehensive accounting of the current state-of-the-art regarding the nucleation of water. It covers vapor-liquid, liquid-vapor, liquid-ice and vapor-ice transitions and describes basic kinetic and thermodynamic concepts in a manner understandable to researchers working on specific applications. The main focus of the book lies in atmospheric phenomena, but it also describes engineering and biological applications. Bubble nucleation, although not of major atmospheric relevance, is included for completeness. This

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  • Publisher : John Wiley & Sons
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  • ISBN : 9780470142035
GET THIS BOOKAdvances in Chemical Physics

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

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  • Publisher : Elsevier
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  • ISBN : 9780080456249
GET THIS BOOKTheory and Applications of Computational Chemistry

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies

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  • ISBN : 9781849734615
GET THIS BOOKInnovations in Biomolecular Modeling and Simulations

The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This

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GET THIS BOOKMultiscale Materials Modeling for Nanomechanics

This book presents a unique combination of chapters that together provide a practical introduction to multiscale modeling applied to nanoscale materials mechanics. The goal of this book is to present a balanced treatment of both the theory of the methodology, as well as some practical aspects of conducting the simulations and models. The first half of the book covers some fundamental modeling and simulation techniques ranging from ab-inito methods to the continuum scale. Included in this set of methods are

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GET THIS BOOKThermal Stability of Metastable Magnetic Skyrmions

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This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "

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