E-Book, Englisch, Band 12, 432 Seiten, E-Book
Lipkowitz / Boyd Reviews in Computational Chemistry / Reviews in Computational Chemistry, Volume 12
1. Auflage 2009
ISBN: 978-0-470-12616-5
Verlag: John Wiley & Sons
Format: PDF
Kopierschutz: 0 - No protection
E-Book, Englisch, Band 12, 432 Seiten, E-Book
Reihe: Reviews in Computational Chemistry
ISBN: 978-0-470-12616-5
Verlag: John Wiley & Sons
Format: PDF
Kopierschutz: 0 - No protection
VOLUME 12: REVIEWS IN COMPUTATIONAL CHEMISTRY
Kenny B. Lipkowitz and Donald B. Boyd
HOW DOES ONE COMPUTE FREE ENERGY AND ENTROPY FROM MOLECULARSIMULATIONS? WHAT HAPPENS WHEN SIMULATIONS ARE RUN WITHCONSTRAINTS? HOW SHOULD SIMULATIONS BE PERFORMED TO MODELINTERFACIAL PHENOMENA? HOW IS DENSITY FUNCTIONAL THEORY USED TOSIMULATE MATERIALS? WHAT QUANTUM MECHANICAL METHODS SHOULD BE USEDTO COMPUTE NONLINEAR OPTICAL PROPERTIES OF MATERIALS? WHICHPARAMETERS ARE MOST INFLUENTIAL IN A MOLECULAR SIMULATION? HOW CANCRYSTAL STRUCTURES BE PREDICTED? TUTORIALS PROVIDING ANSWERS TOTHESE QUESTIONS ARE THE FOCUS OF THIS BOOK.
FROM REVIEWS OF THE SERIES
"The series continues to be one of the most useful informationsources."
--JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Autoren/Hrsg.
Weitere Infos & Material
Calculation of the Free Energy and the Entropy of MacromolecularSystems by Computer Simulation (H. Meirovitch).
Molecular Dynamics with General Holonomic Constraints andApplication to Internal Coordinate Constraints (R. Kutteh & T.Straatsma).
Computer Simulation of Water Physisorption at Metal-WaterInterfaces (J. Shelley & D. Bérard).
Quantum-Based Analytic Interatomic Forces and Materials Simulation(D. Brenner, et al.).
Quantum Mechanical Methods for Predicting Nonlinear OpticalProperties (H. Kurtz & D. Dudis).
Sensitivity Analysis in Biomolecular Simulation (C. Wong, etal.).
Computer Simulation to Predict Possible Crystal Polymorphs (P.Verwer & F. Leusen).
Computational Chemistry in France: A Historical Survey (J.-L Rivail& B. Maigret).
Indexes.
