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

Produk Detail:

  • 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.

Nucleation of Water

Nucleation of Water
  • Author : Ari Laaksonen,Jussi Malila
  • Publisher : Elsevier
  • Release : 10 December 2021
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

Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials

Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials
  • Author : Gregoire Nicolis,Dominique Maes
  • Publisher : John Wiley & Sons
  • Release : 22 May 2012
GET THIS BOOKKinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials

The Advances in Chemical Physics series—the cutting edge of research 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 presents contributions from internationally renowned chemists and serves as the perfect supplement to

Rare Event Simulation using Monte Carlo Methods

Rare Event Simulation using Monte Carlo Methods
  • Author : Gerardo Rubino,Bruno Tuffin
  • Publisher : John Wiley & Sons
  • Release : 18 March 2009
GET THIS BOOKRare Event Simulation using Monte Carlo Methods

In a probabilistic model, a rare event is an event with a very small probability of occurrence. The forecasting of rare events is a formidable task but is important in many areas. For instance a catastrophic failure in a transport system or in a nuclear power plant, the failure of an information processing system in a bank, or in the communication network of a group of banks, leading to financial losses. Being able to evaluate the probability of rare events

Innovations in Biomolecular Modeling and Simulations

Innovations in Biomolecular Modeling and Simulations
  • Author : Tamar Schlick
  • Publisher : Royal Society of Chemistry
  • Release : 27 June 2022
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

Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry
  • Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
  • Publisher : Elsevier
  • Release : 13 October 2011
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

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

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

Computational Chemistry

Computational Chemistry
  • Author : Claude Le Bris
  • Publisher : Gulf Professional Publishing
  • Release : 13 June 2003
GET THIS BOOKComputational Chemistry

Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.

Reviews in Computational Chemistry

Reviews in Computational Chemistry
  • Author : Kenny B. Lipkowitz
  • Publisher : John Wiley & Sons
  • Release : 23 September 2010
GET THIS BOOKReviews in Computational Chemistry

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 "

Computer Simulation of Liquids

Computer Simulation of Liquids
  • Author : Michael P. Allen,Dominic J. Tildesley
  • Publisher : Oxford University Press
  • Release : 15 August 2017
GET THIS BOOKComputer Simulation of Liquids

This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The

Advances in Chemical Physics

Advances in Chemical Physics
  • Author : Ilya Prigogine,Stuart A. Rice
  • Publisher : John Wiley & Sons
  • Release : 09 September 2009
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.