Reviews in computational chemistry. 12 /

VOLUME 12: REVIEWS IN COMPUTATIONAL CHEMISTRY. Kenny B. Lipkowitz and Donald B. Boyd. HOW DOES ONE COMPUTE FREE ENERGY AND ENTROPY FROM MOLECULAR SIMULATIONS? WHAT HAPPENS WHEN SIMULATIONS ARE RUN WITH CONSTRAINTS? HOW SHOULD SIMULATIONS BE PERFORMED TO MODEL INTERFACIAL PHENOMENA? HOW IS DENSITY FU...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Lipkowitz, Kenny B., Boyd, Donald B.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: New York : Wiley-VCH, ©1998.
Colección:Reviews in Computational Chemistry.
Temas:
Chemistry > Data processing.
Chemistry > Mathematics.
Cheminformatics.
Cheminformatics
Chimio-informatique.
SCIENCE > Chemistry > Clinical.
Chemistry > Data processing
Chemistry > Mathematics
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Calculation of the free energy and the entropy of macromolecular systems by computer simulation / Hagai Meirovitch
  • Molecular dynamics with general holonomic constraints and application to internal coordinate constraints / Ramzi Kutteh and T.P. Straatsma
  • Computer simulation of water physisorption at metal-water interfaces / John C. Shelley and Daniel R. Bérard
  • Quantum-based analytic interatomic forces and materials simulation / Donald W. Brenner, Olga A. Shenderova, and Denis A. Areshkin
  • Quantum mechanical methods for predicting nonlinear optical properties / Henry A. Kurtz and Douglas S. Dudis
  • Sensitivity analysis in biomolecular simulation / Chung F. Wong, Tom Thacher, and Herschel Rabitz
  • Computer simulation to predict possible crystal polymorphs / Paul Verwer and Frank J.J. Leusen
  • Computational chemistry in France: a historical survey / Jean-Louis Rivail and Bernard Maigret.

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