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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...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
New York :
Wiley-VCH,
©1998.
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| Colección: | Reviews in Computational Chemistry.
|
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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| 245 | 0 | 0 | |a Reviews in computational chemistry. |n 12 / |c edited by Kenny B. Lipkowitz and Donald B. Boyd. |
| 260 | |a New York : |b Wiley-VCH, |c ©1998. | ||
| 300 | |a 1 online resource (xxviii, 404 pages) : |b illustrations | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 490 | 1 | |a Reviews in computational chemistry ; |v 12 | |
| 504 | |a Includes bibliographical references and index. | ||
| 505 | 0 | |a 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. | |
| 520 | |a 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. | ||
| 588 | 0 | |a Print version record. | |
| 546 | |a English. | ||
| 590 | |a ProQuest Ebook Central |b Ebook Central Academic Complete | ||
| 650 | 0 | |a Chemistry |x Data processing. | |
| 650 | 0 | |a Chemistry |x Mathematics. | |
| 650 | 0 | |a Cheminformatics. | |
| 650 | 2 | |a Cheminformatics | |
| 650 | 6 | |a Chimio-informatique. | |
| 650 | 7 | |a SCIENCE |x Chemistry |x Clinical. |2 bisacsh | |
| 650 | 7 | |a Cheminformatics |2 fast | |
| 650 | 7 | |a Chemistry |x Data processing |2 fast | |
| 650 | 7 | |a Chemistry |x Mathematics |2 fast | |
| 700 | 1 | |a Lipkowitz, Kenny B. | |
| 700 | 1 | |a Boyd, Donald B. | |
| 758 | |i has work: |a Reviews in computational chemistry 12 (Text) |1 https://id.oclc.org/worldcat/entity/E39PCH7mgFtxBfjrHBdv3MpWrC |4 https://id.oclc.org/worldcat/ontology/hasWork | ||
| 776 | 0 | 8 | |i Print version: |t Reviews in computational chemistry 12. |d New York : Wiley-VCH, ©1998 |z 9780471246718 |
| 830 | 0 | |a Reviews in Computational Chemistry. | |
| 856 | 4 | 0 | |u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=468824 |z Texto completo |
| 938 | |a ProQuest Ebook Central |b EBLB |n EBL468824 | ||
| 938 | |a EBSCOhost |b EBSC |n 294330 | ||
| 994 | |a 92 |b IZTAP | ||