Reviews in Computational Chemistry, Volume 14

ISBN-13: 9780471354956 / Angielski / Twarda / 1999 / 560 str.

Kenny B. Lipkowitz;Boyd; Kenny B. Lipkowitz

Opis

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE. FROM REVIEWS OF THE SERIES Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library. - JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recenzje

"...certainly a book that should be considered as an essential component for any complete natural science library." (Scientific Computing World, November 2000)

Spis treści

The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials (M. Francl & L. Chirlian).

An Introduction to Coupled Cluster Theory for Computational Chemists (T. Crawford & H. Schaefer).

Introduction to Zeolite Modeling (B. van de Graaf, et al.).

Towards More Accurate Model Intermolecular Potentials for Organic Molecules (S. Price).

Nonequilibrium Molecular Dynamics (C. Mundy, et al.).

History of the Gordon Research Conferences on Computational Chemistry (D. Boyd & K. Lipkowitz).

Appendix.

Indexes.