Reviews in Computational Chemistry, Volume 12

Reviews in Computational Chemistry, Volume 12

Editor(s): Kenny B. Lipkowitz, Donald B. Boyd

Published Online: 5 JAN 2007

Print ISBN: 9780471246718

Online ISBN: 9780470125892

DOI: 10.1002/9780470125892

About this Book

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 ARE THE FOCUS OF THIS BOOK.

FROM REVIEWS OF THE SERIES

"The series continues to be one of the most useful information sources."
-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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