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
Descripción
Sumario: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 FUNCTIONAL THEORY USED TO SIMULATE MATERIALS? WHAT QUANTUM MECHANICAL METHODS SHOULD BE USED TO COMPUTE NONLINEAR OPTICAL PROPERTIES OF MATERIALS? WHICH PARAMETERS ARE MOST INFLUENTIAL IN A MOLECULAR SIMULATION? HOW CAN CRYSTAL STRUCTURES BE PREDICTED? TUTORIALS PROVIDING ANSWERS TO THESE QUESTIONS AR.
Descripción Física:1 online resource (xxviii, 404 pages) : illustrations
Bibliografía:Includes bibliographical references and index.
ISBN:9780470126165
0470126167
1282308483
9781282308480
9786612308482
6612308486
0470125896
9780470125892

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