TY - GEN
T1 - Quantum catalysis
T2 - conference; 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998; 1998-03-29; 1998-04-02
AU - Hall, Michael B.
AU - Margl, Peter
AU - Náray-Szabó, Gabor
AU - Schramm, Vern L.
AU - Truhlar, Donald G.
AU - van Santen, Rutger A.
AU - Warshel, Arieh
AU - Whitten, Jerry L.
PY - 1999/12/1
Y1 - 1999/12/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0042413876&partnerID=8YFLogxK
U2 - 10.1021/bk-1999-0721.ch001
DO - 10.1021/bk-1999-0721.ch001
M3 - Conference contribution
SN - 0-8412-3610-0
T3 - ACS Symposium Series
SP - 2
EP - 17
BT - 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
A2 - Truhlar, D.G.
A2 - Morokuma, K.
PB - American Chemical Society
CY - Washington, DC
Y2 - 29 March 1998 through 2 April 1998
ER -