|
|
|
|
|
|
|
|
1. |
Record Nr. |
UNINA9910822856603321 |
|
|
Titolo |
Reviews in computational chemistry . Volume 19 / / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari |
|
|
|
|
|
|
|
Pubbl/distr/stampa |
|
|
New York, : VCH/Wiley-VCH, 2003 |
|
|
|
|
|
|
|
ISBN |
|
1-280-34388-5 |
9786610343881 |
0-470-35046-6 |
0-471-46664-6 |
0-471-46663-8 |
|
|
|
|
|
|
|
|
Edizione |
[1st ed.] |
|
|
|
|
|
Descrizione fisica |
|
1 online resource (419 p.) |
|
|
|
|
|
|
Collana |
|
Reviews in computational chemistry ; ; v. 19 |
|
|
|
|
|
|
Altri autori (Persone) |
|
LipkowitzKenny B |
LarterRaima |
CundariThomas R |
|
|
|
|
|
|
|
|
Disciplina |
|
|
|
|
|
|
|
|
Soggetti |
|
Chemistry - Data processing |
Chemistry - Mathematics |
|
|
|
|
|
|
|
|
Lingua di pubblicazione |
|
|
|
|
|
|
Formato |
Materiale a stampa |
|
|
|
|
|
Livello bibliografico |
Monografia |
|
|
|
|
|
Note generali |
|
Description based upon print version of record. |
|
|
|
|
|
|
Nota di bibliografia |
|
Includes bibliographical references and indexes. |
|
|
|
|
|
|
Nota di contenuto |
|
Reviews in Computational Chemistry Volume 19; Contents; 1. Computational Techniques and Strategies for Monte Carlo Thermodynamic Calculations, with Applications to Nanoclusters; Introduction; Metropolis Monte Carlo; Random-Number Generation: A Few Notes; The Generalized Metropolis Monte Carlo Algorithm; Metropolis Monte Carlo: The ""Classic"" Algorithm; The Barker-Watts Algorithm for Molecular Rotations; Equilibration: Why Wait?; Error Estimation; Quasi-ergodicity: An Insidious Problem; Overcoming Quasi-ergodicity; Mag-Walking; Subspace Sampling; Jump-Between-Wells Method |
Atom-Exchange MethodHistogram Methods; Umbrella Sampling; J-Walking, Parallel Tempering, and Related Methods; J-Walking; Parallel Tempering; Jumping to Tsallis Distributions; Applications to Microcanonical Simulations; Multicanonical Ensemble/Entropy Sampling; Conclusions; Acknowledgments; References; 2. Computing |
|
|
|
|