Reviews in Computational Chemistry
Volume 12
Reviews in Computational Chemistry (Series Nr. 12)
1. Edition October 1998
XXVIII, 404 Pages, Hardcover
Wiley & Sons Ltd
Short Description
Computational chemistry deals with computer-aided molecular research and is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry; biotechnology; materials science; and physics. The need for individuals in these fields to understand and stay current with the recent developments is paramount. The series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful.
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
Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints (R. Kutteh & T. Straatsma).
Computer Simulation of Water Physisorption at Metal-Water Interfaces (J. Shelley & D. Bérard).
Quantum-Based Analytic Interatomic Forces and Materials Simulation (D. Brenner, et al.).
Quantum Mechanical Methods for Predicting Nonlinear Optical Properties (H. Kurtz & D. Dudis).
Sensitivity Analysis in Biomolecular Simulation (C. Wong, et al.).
Computer Simulation to Predict Possible Crystal Polymorphs (P. Verwer & F. Leusen).
Computational Chemistry in France: A Historical Survey (J.-L Rivail & B. Maigret).
Indexes.
