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Buchcover - Reviews in Computational Chemistry / Reviews in Computational Chemistry, Volume 12 - ISBN 978-0-470-12616-5
„Of interest to this reviewer were the chapters onbiomolecular simulations and water calculations. In the chapter byMeirovitch, the difficulties encountered in obtaining thethermodynamic parameters of F (free energy) and S(entropy) are discussed, as well as these.).“ (J. Am. Chem. Soc., 1999)
Reviews in Computational Chemistry / Reviews in Computational Chemistry, Volume 12
herausgegeben von Kenny B. Lipkowitz und Donald B. BoydVOLUME 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
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
