Keiji Morokuma

Morokuma photo

Group Webpage:

William Henry Emerson Professor of Chemistry
Director of the Cherry L. Emerson Center for Scientific Computation, Emory University

Research Leader, Fukui Memorial Research Group, Fukui Institute for Fundamental Chemistry, Kyoto University

Ph.D., Kyoto University
Post Doc with Martin Karplus at Columbia and Harvard
Founding Director of the Institute of Molecular Science (IMS) in Okazaki, Japan in 1977
Director of IMS, 1977-1992

Contributions to Gaussian: ONIOM facility; ECP enhancements.

Research Interests

  • Development of Theoretical Methods for Study of Potential Energy Surfaces
  • Computational Studies of the Mechanism and Dynamics of Gas-phase Ion-Molecule and Photochemical Reaction
  • Mechanisms of Gas Phase Elementary Reactions in Combustion
  • Mechanisms of Organo Transition Metallic Reactions and Homogeneous Catalytic Cycles

Selected Publications

S. Dapprich, I. Komaromi, K.S. Byun, K. Morokuma and M.J. Frisch. “A New ONIOM Implementation in Gaussian 98. Part I. The Calculation of Energies, Gradients, Vibrational Frequencies and Electric Field Derivatives.” J. Mol. Str. (Theochem), 461-462 (1999) 1.

Q. Cui, D.G. Musaev, K. Morokuma. “Molecular Orbital Study of H2 and CH4 Activation on Small Metal Clusters. II. Pd3 and Pt3.” J. Phys. Chem., 102 (1998) 6373.

R.D.J. Froese, D.G. Musaev, K. Morokuma. “A Theoretical Study of Substituent Effects in the Diimine-M(II) Catalyzed Ethylene Polymerization Reaction Using the IMOMM Method.” J. Am. Chem. Soc., 120 (1998) 1581.

Q. Cui and K. Morokuma. “Ab initio MO Studies on the Photodissociation of C2H2 from the S1 (1Au) State. II. Mechanism Involving Triplet States.” Chem. Phys. Lett., 272 (1997) 319.

K. Morokuma. J. Comp. Chem., 16 (1995) 1170.


Last update: 27 February 2014