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

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


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 (US)
Pages (from-to)2-17
Number of pages16
JournalACS Symposium Series
StatePublished - Dec 1 1999

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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