| Titre : |
Molecular Kinetics in Condensed Phases : Theory, Simulation, and Analysis |
| Type de document : |
texte imprimé |
| Auteurs : |
Ron Elber, Auteur ; Dmitrii E. Makarov, Auteur ; Henri Orland, Auteur |
| Editeur : |
Chichester : John Wiley & Sons |
| Année de publication : |
2019 |
| Importance : |
288 P. |
| Présentation : |
Relié, couv. ill. en coul. : graph |
| Format : |
23 cm |
| ISBN/ISSN/EAN : |
978-1-119-17679-4 |
| Langues : |
Anglais (eng) |
| Catégories : |
AB.00 Organic and inorganic chemistry
|
| Mots-clés : |
Molecular dynamics Chemical kinetics |
| Index. décimale : |
AB.00 |
| Résumé : |
1 The Langevin Equation and Stochastic Processes. - 2 The Fokker–Planck Equation. - 3 The Schrödinger Representation. - 4 Discrete Systems: The Master Equation and Kinetic Monte Carlo. - 5 Path Integrals. - 6 Barrier Crossing. - 7 Sampling Transition Paths. - 8 The Rate of Conformational Change: Definition and Computation. - 9 Zwanzig-Caldeiga-Leggett Model for Low-Dimensional Dynamics. - 10 Escape from a Potential Well in the Case of Dynamics Obeying the Generalized Langevin Equation: General Solution Based on the Zwanzig-Caldeira-Leggett Hamiltonian. - 11 Diffusive Dynamics on a Multidimensional Energy Landscape. - 12 Quantum Effects in Chemical Kinetics. - 13 Computer Simulations of Molecular Kinetics: Foundation. - 14 The Master Equation as a Model for Transitions Between Macrostates. - 15 Direct Calculation of Rate Coefficients with Computer Simulations. - 16 A Simple Numerical Example of Rate Calculations. - 17 Rare Events and Reaction Coordinates. - 18 Celling. - 19 An Example of the Use of Cells: Alanine Dipeptide |
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