Quantum catalysis

The modeling of catalytic transition states

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

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2-17
Number of pages16
JournalACS Symposium Series
Volume721
Publication statusPublished - 1999

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Catalysis
Metals
Zeolites
Solvation
Organometallics
Isotopes
Oxides
Free energy
Electronic structure
Transition metals
Density functional theory
Electrostatics
Enzymes
Chemical activation
Trajectories
Catalysts
Kinetics
Geometry

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

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. ACS Symposium Series, 721, 2-17.

Quantum catalysis : The modeling of catalytic transition states. / Hall, Michael B.; Margl, Peter; Náray-Szabó, G.; Schramm, Vern L.; Truhlar, Donald G.; Van Santen, Rutger A.; Warshel, Arieh; Whitten, Jerry L.

In: ACS Symposium Series, Vol. 721, 1999, p. 2-17.

Research output: Contribution to journalArticle

Hall, MB, Margl, P, Náray-Szabó, G, Schramm, VL, Truhlar, DG, Van Santen, RA, Warshel, A & Whitten, JL 1999, 'Quantum catalysis: The modeling of catalytic transition states', ACS Symposium Series, vol. 721, pp. 2-17.
Hall MB, Margl P, Náray-Szabó G, Schramm VL, Truhlar DG, Van Santen RA et al. Quantum catalysis: The modeling of catalytic transition states. ACS Symposium Series. 1999;721:2-17.
Hall, Michael B. ; Margl, Peter ; Náray-Szabó, G. ; Schramm, Vern L. ; Truhlar, Donald G. ; Van Santen, Rutger A. ; Warshel, Arieh ; Whitten, Jerry L. / Quantum catalysis : The modeling of catalytic transition states. In: ACS Symposium Series. 1999 ; Vol. 721. pp. 2-17.
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