Transition State Modeling for Catalysis: 721 (ACS Symposium Series) - Hardcover

Hardcover

ISBN 10: 0841236100 ISBN 13: 9780841236103

Publisher: American Chemical Society, 1999

Synopsis

This volume contains the latest research on the applications of computational chemistry, computational biochemistry, and computational physics to the new field of direct modelling of transition states for catalytic reactions. It includes all types of catalysts: organometals, metals and metalloids, metal oxides and zeolites, and enzymes.

About this title

Product Description

Transition State Modeling for Catalysis This volume contains the latest research on the applications of computational chemistry, computational biochemistry, and computational physics to the field of direct modelling of transition states for catalytic reactions. It includes all types of catalysts. Full description

Review

"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."--SciTech Book News
"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."--SciTech Book News
"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."--SciTech Book News
"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."--SciTech Book News

"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."--SciTech Book News

Edition details

• Publisher: American Chemical Society
• Publication date: 1999
• Language: English
• ISBN 10: 0841236100
• ISBN 13: 9780841236103
• Binding: Hardcover
• Number of pages: 528
• Editor: Truhlar Donald G., Morokuma Keiji