2023 - Research.com Chemistry in Japan Leader Award
1970 - Fellow of Alfred P. Sloan Foundation
Ab initio, Computational chemistry, Molecular orbital, Photochemistry and Molecule are his primary areas of study. His research in Ab initio intersects with topics in Ab initio quantum chemistry methods, Crystallography, Physical chemistry, Molecular physics and Atomic physics. His research investigates the connection between Computational chemistry and topics such as Chemical reaction that intersect with problems in Potential energy surface.
His work carried out in the field of Molecular orbital brings together such families of science as ONIOM, Electronic structure, Hydrogen bond and Thermodynamics. His studies in Photochemistry integrate themes in fields like Medicinal chemistry, Steric effects, Olefin fiber, Catalysis and Density functional theory. His work deals with themes such as Chemical physics, Self-assembly and Molecular dynamics, which intersect with Molecule.
Keiji Morokuma mainly investigates Computational chemistry, Ab initio, Atomic physics, Photochemistry and Molecular orbital. His research integrates issues of ONIOM, Molecule, Hydrogen and Reaction mechanism in his study of Computational chemistry. Keiji Morokuma works mostly in the field of Ab initio, limiting it down to topics relating to Ab initio quantum chemistry methods and, in certain cases, Potential energy surface, as a part of the same area of interest.
Keiji Morokuma has researched Atomic physics in several fields, including Photodissociation, Molecular physics and Dissociation. The various areas that he examines in his Photochemistry study include Catalysis and Isomerization. Keiji Morokuma combines subjects such as Electronic structure and Hydrogen bond with his study of Molecular orbital.
His primary areas of study are Computational chemistry, Photochemistry, Chemical physics, Nanotechnology and Molecular dynamics. His Computational chemistry research integrates issues from ONIOM, Molecule, Chemical reaction, Dissociation and Reaction mechanism. His Molecule research incorporates elements of Crystallography and Cluster.
His Photochemistry study also includes
His scientific interests lie mostly in Computational chemistry, Photochemistry, Catalysis, Chemical physics and Chemical reaction. Keiji Morokuma has researched Computational chemistry in several fields, including Non-equilibrium thermodynamics, Noble gas, Dissociation, Transition state and Reaction mechanism. His studies in Photochemistry integrate themes in fields like ONIOM, Molecule, Fluorescence, Excited state and Photoisomerization.
Keiji Morokuma focuses mostly in the field of ONIOM, narrowing it down to matters related to Molecular orbital and, in some cases, Molecular systems, Nonheme iron and Enzyme mimic. The study incorporates disciplines such as Molecular dynamics, Nucleation, Conical intersection, Atomic physics and Photodissociation in addition to Chemical physics. His Ab initio research includes themes of Density functional theory and Chemisorption.
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ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition
Mats Svensson;Stéphane Humbel;Robert D. J. Froese;Toshiaki Matsubara.
The Journal of Physical Chemistry (1996)
The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl−
Stéphane Humbel;Stefan Sieber;Keiji Morokuma.
Journal of Chemical Physics (1996)
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.
Thom Vreven;Keiji Morokuma;Ödön Farkas;Ödön Farkas;H. Bernhard Schlegel.
Journal of Computational Chemistry (2003)
MODIFICATION OF THE GAUSSIAN-2 THEORETICAL MODEL : THE USE OF COUPLED-CLUSTER ENERGIES, DENSITY-FUNCTIONAL GEOMETRIES, AND FREQUENCIES
A. M. Mebel;K. Morokuma;Ming-Chang Lin.
Journal of Chemical Physics (1995)
Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods
Satoshi Maeda;Koichi Ohno;Keiji Morokuma;Keiji Morokuma.
Physical Chemistry Chemical Physics (2013)
Ab initio molecular orbital studies of catalytic elementary reactions and catalytic cycles of transition-metal complexes
Nobuaki. Koga;Keiji. Morokuma.
Chemical Reviews (1991)
AB INITIO MOLECULAR ORBITAL STUDY OF THE MECHANISM OF THE GAS PHASE REACTION SO3 + H2O : IMPORTANCE OF THE SECOND WATER MOLECULE
Keiji Morokuma;Chizuru Muguruma.
Journal of the American Chemical Society (1994)
Energetics using the single point IMOMO (integrated molecular orbital+molecular orbital) calculations: Choices of computational levels and model system
Mats Svensson;Stéphane Humbel;Keiji Morokuma.
Journal of Chemical Physics (1996)
Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient
Nobuaki Koga;Keiji Morokuma.
Chemical Physics Letters (1985)
An ab initio MO and MM study of homogeneous olefin polymerization with silylene-bridged zirconocene catalyst and its regio- and stereoselectivity
Hiroshi Kawamura-Kuribayashi;Nobuaki Koga;Keiji Morokuma.
Journal of the American Chemical Society (1992)
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