Reviews in Computational Chemistry, Volume 15

ISBN-13: 9780471361688 / Angielski / Twarda / 2000 / 368 str.

Donald B. Boyd; Kenny B. Lipkowitz; Donald B. Boyd

Opis

The Reviews in Computational Chemistry series brings together authorities in the field of computer aided molecular research. It contains updated and comprehensive compendiums of molecular modelling software, listing hundreds of programs, services and suppliers that will be of considereable use to chemists.

Recenzje

"...tutorials and reviews cover how to obtain...chemical insight and concepts from density functional theory...strategies for modeling photochemical reactions..." (SciTech Book News, March 2001)

"...this volume more than justifies libraries continuing their subscriptions to the series...the authors and the editors make a valuable contribution by systematizing and unifying computational chemistry." (Journal of Molecular Graphics Modelling, Vol. 19, No. 6, 2001)

Spis treści

Kohn–Sham Density Functional Theory: Predicting and Understanding Chemistry (F. Bickelhaupt & E. Baerends).

A Computational Strategy for Organic Photochemistry (M. Robb, et al.).

Theoretical Methods for Computing Enthalpies of Formation of Gaseous Compounds (L. Curtiss, et al.).

The Development of Computational Chemistry in Canada (R. Boyd).

Indexes.

Blurb

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