Quantum catalysis: The modeling of catalytic transition states

Michael B. Hall, Peter Margl, Gabor Náray-Szabó, Vern L. Schramm, Donald G. Truhlar, Rutger A. van Santen, Arieh Warshel, Jerry L. Whitten

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademicpeer review

9 Citaten (Scopus)

Samenvatting

We present an introduction to the computational modeling of transition states for catalytic reactions. We consider both homogeneous catalysis and heterogeneous catalysis, including organometallic catalysts, enzymes, zeolites and metal oxides, and metal surfaces. We summarize successes, promising approaches, and problems. We attempt to delineate the key issues and summarize the current status of our understanding of these issues. Topics covered include basis sets, classical trajectories, cluster calculations, combined quantum-mechanical/molecular-mechanical (QM/MM) methods, density functional theory, electrostatics, empirical valence bond theory, free energies of activation, frictional effects and nonequilibrium solvation, kinetic isotope effects, localized orbitals at surfaces, the reliability of correlated electronic structure calculations, the role of d orbitals in transition metals, transition state geometries, and tunneling.

Originele taal-2Engels
TitelTransition 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
RedacteurenD.G. Truhlar, K. Morokuma
Plaats van productieWashington, DC
UitgeverijAmerican Chemical Society
Hoofdstuk1
Pagina's2-17
Aantal pagina's16
ISBN van geprinte versie0-8412-3610-0
DOI's
StatusGepubliceerd - 1 dec 1999
Evenementconference; 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998; 1998-03-29; 1998-04-02 -
Duur: 29 mrt 19982 apr 1998

Publicatie series

NaamACS Symposium Series
Volume721
ISSN van geprinte versie0097-6156

Congres

Congresconference; 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998; 1998-03-29; 1998-04-02
Periode29/03/982/04/98
Ander215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998

Vingerafdruk Duik in de onderzoeksthema's van 'Quantum catalysis: The modeling of catalytic transition states'. Samen vormen ze een unieke vingerafdruk.

  • Citeer dit

    Hall, M. B., Margl, P., Náray-Szabó, G., Schramm, V. L., Truhlar, D. G., van Santen, R. A., ... Whitten, J. L. (1999). Quantum catalysis: The modeling of catalytic transition states. In D. G. Truhlar, & K. Morokuma (editors), 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 (blz. 2-17). (ACS Symposium Series; Vol. 721). Washington, DC: American Chemical Society. https://doi.org/10.1021/bk-1999-0721.ch001