Reaction 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 and scientists who use reaction rate theory or the theory of rare events. In addition, the book 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. Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events Uses graphics and explicit examples to explain concepts Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises

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  • Author : Baron Peters
  • Publisher : Elsevier
  • Pages : 634 pages
  • ISBN : 0444594701
  • Rating : 4/5 from 21 reviews
CLICK HERE TO GET THIS BOOKReaction Rate Theory and Rare Events

Reaction Rate Theory and Rare Events

Reaction Rate Theory and Rare Events
  • Author : Baron Peters
  • Publisher : Elsevier
  • Release : 22 March 2017
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

Advances in Quantum Systems in Chemistry, Physics, and Biology

Advances in Quantum Systems in Chemistry, Physics, and Biology
  • Author : Liliana Mammino,Davide Ceresoli,Jean Maruani,Erkki Brändas
  • Publisher : Springer Nature
  • Release : 05 February 2020
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.

Molecular Kinetics in Condensed Phases

Molecular Kinetics in Condensed Phases
  • Author : Ron Elber,Dmitrii E. Makarov,Henri Orland
  • Publisher : John Wiley & Sons
  • Release : 28 January 2020
GET THIS BOOKMolecular Kinetics in Condensed Phases

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

Computer Simulations in Condensed Matter: From Materials to Chemical Biology

Computer Simulations in Condensed Matter: From Materials to Chemical Biology
  • Author : Mauro Ferrario,Giovanni Ciccotti,Kurt Binder
  • Publisher : Springer
  • Release : 09 March 2007
GET THIS BOOKComputer Simulations in Condensed Matter: From Materials to Chemical Biology

This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.

Simulating Enzyme Reactivity

Simulating Enzyme Reactivity
  • Author : Inaki Tunon,Vicent Moliner
  • Publisher : Royal Society of Chemistry
  • Release : 16 November 2016
GET THIS BOOKSimulating Enzyme Reactivity

The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry. It has been attracting increasing attention in recent years due to the potential applications in the development of new drugs or new environmental-friendly catalysts. Featuring contributions from renowned authors, including Nobel Laureate Arieh Warshel, this book explores the theories, methodologies and applications in simulations of enzyme reactions. It is the first book offering a comprehensive perspective of the field by

Modeling and Simulation of Heterogeneous Catalytic Reactions

Modeling and Simulation of Heterogeneous Catalytic Reactions
  • Author : Olaf Deutschmann
  • Publisher : John Wiley & Sons
  • Release : 18 September 2013
GET THIS BOOKModeling and Simulation of Heterogeneous Catalytic Reactions

The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and

Chemical Kinetics

Chemical Kinetics
  • Author : Luis G Arnaut,Sebastiao Jose Formosinho,Hugh Burrows
  • Publisher : Elsevier
  • Release : 21 December 2006
GET THIS BOOKChemical Kinetics

Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer

Statistical Mechanics: Theory and Molecular Simulation

Statistical Mechanics: Theory and Molecular Simulation
  • Author : Mark Tuckerman
  • Publisher : OUP Oxford
  • Release : 11 February 2010
GET THIS BOOKStatistical Mechanics: Theory and Molecular Simulation

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

Reaction In Condensed Phases

Reaction In Condensed Phases
  • Author : Henry Eyring
  • Publisher : Elsevier
  • Release : 02 December 2012
GET THIS BOOKReaction In Condensed Phases

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.

Introduction to Rare Event Simulation

Introduction to Rare Event Simulation
  • Author : James Bucklew
  • Publisher : Springer Science & Business Media
  • Release : 09 March 2013
GET THIS BOOKIntroduction to Rare Event Simulation

This book presents a unified theory of rare event simulation and the variance reduction technique known as importance sampling from the point of view of the probabilistic theory of large deviations. It allows us to view a vast assortment of simulation problems from a unified single perspective.

Quantum Monte Carlo

Quantum Monte Carlo
  • Author : James B. Anderson
  • Publisher : OUP USA
  • Release : 05 April 2007
GET THIS BOOKQuantum Monte Carlo

Monte Carlo methods are a class of computational algorithms for simulating the behavior of a wide range of various physical and mathematical systems (with many variables). Their utility has increased with general availability of fast computers, and new applications are continually forthcoming. The basic concepts of Monte Carlo are both simple and straightforward and rooted in statistics and probability theory, their defining characteristic being that the methodology relies on random or pseudo-random sequences of numbers. It is a technique of

Educating Everybody's Children

Educating Everybody's Children
  • Author : Robert W. Cole W. Cole
  • Publisher : ASCD
  • Release : 15 June 2008
GET THIS BOOKEducating Everybody's Children

Designed to promote reflection, discussion, and action among the entire learning community, Educating Everybody's Children encapsulates what research has revealed about successfully addressing the needs of students from economically, ethnically, culturally, and linguistically diverse groups and identifies a wide range of effective principles and instructional strategies. Although good teaching works well with all students, educators must develop an extensive repertoire of instructional tools to meet the varying needs of students from diverse backgrounds. Those tools and the knowledge base behind

Classical and Quantum Dynamics in Condensed Phase Simulations

Classical and Quantum Dynamics in Condensed Phase Simulations
  • Author : Bruce J Berne,Giovanni Ciccotti,David F Coker
  • Publisher : World Scientific
  • Release : 17 June 1998
GET THIS BOOKClassical and Quantum Dynamics in Condensed Phase Simulations

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