Product Details
Pub. Date: March 1999
Publisher: American Chemical Society
Format: Hardcover, 548pp
Series: American Chemical Society Publication Series
IN-13: 9780841236103
IN: 0841236100
Synopsis
This volume contains the latest research on the applications of computational chemistry, computational biochemistry, and computational physics to the new field of direct modeling of transition states for catalytic reactions. It includes all types of catalysts: organometals, metals and metalloids, metal oxides and zeolites, and enzymes.
Booknews
The 38 contributions from the March-April 1998 symposium cover both homogeneous and heterogeneous catalysis, including organometallic catalysts, biological systems, zeolites and metal oxides, and metal surfaces. The emphasis is on actual transition state modeling, in contrast to the much more widely studied topic of precursor binding. Topics of the papers include the performance of density functionals for transition states, molecular reaction modeling from ab-initio molecular dynamics, theoretical studies of ethyl and ethylene conversion on nickel and platinum, kinetic theory and transition state simulation of dynamics in zeolites, and enzymatic transition state structures constrained by experimental kinetic isotope effects. Distributed by Oxford University Press. Annotation c. Book News, Inc., Portland, OR (booknews.com)
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