Keiji Morokuma

Born July 12, 1934 in Kagoshima, Japan.

William Henry Emerson Professor Emeritus, Emory University, Atlanta, Georgia, USA and Research Leader, Fukui Institute for Fundamental Chemistry. Kyoto University, Kyoto, Japan

Email:morokuma@emory.edu
 morokuma@fukui.kyoto-u.ac.jp
WWW: external link

Annual Prize, International Academy of Quantum Molecular Science (1978). The Chemical Society Award, The Chemical Society of Japan (1992). The Schrödinger Medal, The World Association of Theoretical Organic Chemists (1993). The Fukui Medal, Asian Pacific Association of Theoretical & Computational Chemists (2005)

Author of:

Important Contributions:

• Development and Application of the ONIOM Method. Development of a multi-layered method called ONIOM, a method integrating different levels of molecular orbital methods and molecular mechanics methods for accurate theoretical calculations for large molecular systems.
• Studies of Molecular Interactions. The first ab initio calculation and prediction of the structure of water dimer in 1968. Development of the energy decomposition scheme for analysis of intermolecular interactions, including hydrogen bonding, electron donor-acceptor interaction, and metal-ligand interaction.
• Studies of Potential Energy Surfaces for Chemical Reactions. The first application of ab initio gradient to the transition state and the intrinsic reaction coordinate. The method of finding the lowest point on the crossing seam of potential surfaces. Studies of potential surfaces and elucidation of reaction mechanisms, in both ground and excited states. Major studies include CH3I photodissociation, ion-molecule reactions, and reactions in clusters.
• Structure, Interactions and Reactions of Nano Structures. Theoretical studies of the mechanism of formation of fullerenes from small carbon clusters such as C2. Structure and vibrational spectra of nanotubes using ONIOM and other methods.
• Studies of Structure and Reactions of Transition Metal Complexes. The first determination of the transition state for elementary organometallic reactions. The first to find the electronic origin of agostic interaction. The first to calculate the potential energy profile of an entire catalytic cycle. Major contributions to elucidation of reaction mechanisms of many organometallic reactions and homogeneous catalyses as well as metalloenyme reactions.