Hiroshi Nakatsuji
Born November 21, 1943 in Osaka, Japan.
Director of Quantum Chemistry Research Institute, Kyoto, Japan
Professor Emeritus, Kyoto University.
Email:h.nakatsuji@qcri.or.jp
WWW: external link
Honorary Medal, Czech Academy of Science (2018);
Schrödinger Medal, WATOC (2016);
Senior CMOA Medal (2011);
Fukui Medal, APATCC (2009);
Chemical Society of Japan Award (2004);
Physical Chemistry Award, Chemical Society of Japan (1991);
Fellow, WATOC(2016); IAQMS(1993); APATCC
Author of:
Important Contributions:

General Methods of Solving the Schrödinger and Dirac Equations were proposed (20002007). In his theory, the Hamiltonian of the system paves the way to its exact ground and excited wave functions, producing the complement functions that span the potentially exact wave functions. Variational calculations give super accurate results and local Schrödinger equation (LSE) method provides a general integralfree method that is applicable to any atoms and molecules. See, Acc. Chem. Res. 45(9), 14801490 (2012) for a review.

SACCI Theory for Molecular Excited and Ionized States (1978) is useful to study singlettoseptet ground and excited states of organic and inorganic molecular systems and the energy gradient of each state. It has been applied to fine spectroscopy, photobiology, surface photochemistry, and giant molecular systems. This program is implemented in Gaussian.

Dipped Adcluster Model (DAM) for SurfaceMolecule Interactions and Reactions (1987) is a theoretical model for chemisorptions and catalytic reactions on a metal surface. It includes the effects of bulk metal like electron transfer and image force. DAM has been useful to clarify surface chemistry like electron harpooning and transfer, olefin epoxidation reactions on Ag surface, etc.

Theory for the Direct Determination of Density Matrix: Density equation that is equivalent to the Schrödinger equation in the densitymatrix space was presented (1976) and solved for real molecules (1996). Variational principle for 2density matrices was formulated using the positive definite algorithm (2001).

Intuitive Force Concept for Molecular Geometry and Chemical Reaction was developed (1973) based on the electrostatic (HellmannFeynman) theorem. It is more useful than the VSEPR theory and the Walsh model. Electroncloud preceding (1974) was shown to be a common behavior in the course of the chemical reaction.

Electronic Mechanism and Relativistic Effect in NMR Chemical Shifts: Electronic mechanism of the metal chemical shift is an intrinsic property of the resonant nucleus, characterized by its position in the periodic table (19841993). Relativistic effects are of crucial importance for molecules including heavy elements (19952003) even when the resonant nucleus is light.
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