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Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998 by DONALD G. TRUHLAR; KEIJI MOROKUMA; Michael B. Hall; Peter Margl; Gabor Náray-Szabó; Vern L. Schramm; Rutger A. van Santen; Arieh Warshel; Jerry L. Whitten; D. R. Salahub; S. Chrétien; A. Milet; E. I. Proynov; K. N. Houk; Jian Liu; Thomas Strassner; Margareta R. A. Blomberg; Per E. M. Siegbahn; Claudia Müller; Li-Hsing Wang; Hendrik Zipse; Dongchul Lim; Corky Jenson; Matthew P. Repasky; William L. Jorgensen; Peter E. Blöchl; Hans Martin Senn; Antonio Togni; A. Dedieu; F. Hutscka; Christian Boehme; Stefan Dapprich; Dirk Deubel; Ulrich Pidun; Martin Stahl; Ralf Stegmann; Gernot Frenking; Brett M. Bode; Farhang Raaii; Mark S. Gordon; Shuqiang Niu; Douglas L. Strout; Snežana Zarić; Craig A. Bayse; Karsten Krogh-Jespersen; Alan S. Goldman; Per-Ola Norrby; T. K. Woo; P. M. Margl; L. Deng; L. Cavallo; T. Ziegler; Yun-Dong Wu; Zhi-Hui Peng; Djamaladdin G. Musaev; Qiang Cui; Mats Svensson; P. K. Das; D. W. Dockter; D. R. Fahey; D. E. Lauffer; G. D. Hawkins; J. Li; T. Zhu; C. J. Cramer; S. Dapprich; R. D. J. Froese; M. C. Holthausen; Z. Liu; K. Mogi; S. Vyboishchik is a book available to read on EtoBox.
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<p><P>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.</p> <h3>Booknews</h3> <p>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 (booknew
- Author
- DONALD G. TRUHLAR; KEIJI MOROKUMA; Michael B. Hall; Peter Margl; Gabor Náray-Szabó; Vern L. Schramm; Rutger A. van Santen; Arieh Warshel; Jerry L. Whitten; D. R. Salahub; S. Chrétien; A. Milet; E. I. Proynov; K. N. Houk; Jian Liu; Thomas Strassner; Margareta R. A. Blomberg; Per E. M. Siegbahn; Claudia Müller; Li-Hsing Wang; Hendrik Zipse; Dongchul Lim; Corky Jenson; Matthew P. Repasky; William L. Jorgensen; Peter E. Blöchl; Hans Martin Senn; Antonio Togni; A. Dedieu; F. Hutscka; Christian Boehme; Stefan Dapprich; Dirk Deubel; Ulrich Pidun; Martin Stahl; Ralf Stegmann; Gernot Frenking; Brett M. Bode; Farhang Raaii; Mark S. Gordon; Shuqiang Niu; Douglas L. Strout; Snežana Zarić; Craig A. Bayse; Karsten Krogh-Jespersen; Alan S. Goldman; Per-Ola Norrby; T. K. Woo; P. M. Margl; L. Deng; L. Cavallo; T. Ziegler; Yun-Dong Wu; Zhi-Hui Peng; Djamaladdin G. Musaev; Qiang Cui; Mats Svensson; P. K. Das; D. W. Dockter; D. R. Fahey; D. E. Lauffer; G. D. Hawkins; J. Li; T. Zhu; C. J. Cramer; S. Dapprich; R. D. J. Froese; M. C. Holthausen; Z. Liu; K. Mogi; S. Vyboishchik
- Publisher
- Washington, D.C.: American Chemical Society
- Published
- 1999
- Language
- EN
- ISBN
- 9780841217096
- Subjects
- Science, Chemistry, Stem
More by DONALD G. TRUHLAR; KEIJI MOROKUMA; Michael B. Hall; Peter Margl; Gabor Náray-Szabó; Vern L. Schramm; Rutger A. van Santen; Arieh Warshel; Jerry L. Whitten; D. R. Salahub; S. Chrétien; A. Milet; E. I. Proynov; K. N. Houk; Jian Liu; Thomas Strassner; Margareta R. A. Blomberg; Per E. M. Siegbahn; Claudia Müller; Li-Hsing Wang; Hendrik Zipse; Dongchul Lim; Corky Jenson; Matthew P. Repasky; William L. Jorgensen; Peter E. Blöchl; Hans Martin Senn; Antonio Togni; A. Dedieu; F. Hutscka; Christian Boehme; Stefan Dapprich; Dirk Deubel; Ulrich Pidun; Martin Stahl; Ralf Stegmann; Gernot Frenking; Brett M. Bode; Farhang Raaii; Mark S. Gordon; Shuqiang Niu; Douglas L. Strout; Snežana Zarić; Craig A. Bayse; Karsten Krogh-Jespersen; Alan S. Goldman; Per-Ola Norrby; T. K. Woo; P. M. Margl; L. Deng; L. Cavallo; T. Ziegler; Yun-Dong Wu; Zhi-Hui Peng; Djamaladdin G. Musaev; Qiang Cui; Mats Svensson; P. K. Das; D. W. Dockter; D. R. Fahey; D. E. Lauffer; G. D. Hawkins; J. Li; T. Zhu; C. J. Cramer; S. Dapprich; R. D. J. Froese; M. C. Holthausen; Z. Liu; K. Mogi; S. Vyboishchik
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