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Molecular kinetics in condensed phases : theory, simulation, and analysis /

"Modern approaches to the study of kinetics routinely combine the use of computer simulations with analytic analysis. This book is focused on the theory, algorithms, simulations methods, and analysis of molecular kinetics in condensed phases. It provides a detailed and comprehensive description...

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Bibliographic Details
Main Authors: Elber, Ron (Author), Makarov, Dmitrii E. (Author), Orland, Henri (Author)
Format: eBook
Language:English
Published: Hoboken, NJ : Wiley, 2020.
Edition:First edition.
Subjects:
Chemical kinetics > Mathematical models.
Stochastic processes > Mathematical models.
Molecular structure.
Molecular theory.
Molecular Structure
Electronic books.
Online Access:Connect to the full text of this electronic book
Table of Contents:
  • The Langevin equation and stochastic processes
  • The Fokker-Planck equation
  • The Schrödinger representation
  • Discrete systems : the master equation and kinetic Monte Carlo
  • Path integrals
  • Barrier crossing
  • Sampling transition paths
  • The rate of conformational change : definition and computation
  • Zwanzig-Caldeiga-Leggett model for low-dimensional dynamics
  • Escape from a potential well in the case of dynamics obeying the generalized Langevin equation : general solution based on the Zwanzig-Caldeira-Leggett Hamiltonian
  • Diffusive dynamics on a multidimensional energy landscape
  • Quantum effects in chemical kinetics
  • Computer simulations of molecular kinetics : foundation
  • The master equation as a model for transitions between macrostates
  • Direct calculation of rate coefficients with computer simulations
  • A simple numerical example of rate calculations
  • Rare events and reaction coordinates
  • Celling
  • An example of the use of cells : alanine dipeptide.