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Molecular kinetics in condensed phases : theory, simulation, and analysis / / Ron Elber, Dmitrii E. Makarov, Henri Orland
| Molecular kinetics in condensed phases : theory, simulation, and analysis / / Ron Elber, Dmitrii E. Makarov, Henri Orland |
| Autore | Elber Ron |
| Pubbl/distr/stampa | Hoboken, NJ : , : John Wiley & Sons Ltd., , 2020 |
| Descrizione fisica | 1 online resource (292 pages) : illustrations |
| Disciplina | 541.394 |
| Soggetto topico |
Chemical kinetics - Mathematical models
Stochastic processes - Mathematical models Molecular structure |
| ISBN |
1-119-17679-4
1-119-17678-6 1-119-17680-8 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910555067203321 |
Elber Ron
|
||
| Hoboken, NJ : , : John Wiley & Sons Ltd., , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular kinetics in condensed phases : theory, simulation, and analysis / / Ron Elber, Dmitrii E. Makarov, Henri Orland
| Molecular kinetics in condensed phases : theory, simulation, and analysis / / Ron Elber, Dmitrii E. Makarov, Henri Orland |
| Autore | Elber Ron |
| Pubbl/distr/stampa | Hoboken, NJ : , : John Wiley & Sons Ltd., , 2020 |
| Descrizione fisica | 1 online resource (292 pages) : illustrations |
| Disciplina | 541.394 |
| Soggetto topico |
Chemical kinetics - Mathematical models
Stochastic processes - Mathematical models Molecular structure |
| ISBN |
1-119-17679-4
1-119-17678-6 1-119-17680-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 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. |
| Record Nr. | UNINA-9910830048103321 |
|
Elber Ron
|
||
| Hoboken, NJ : , : John Wiley & Sons Ltd., , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||