Hiroshi Nakatsuji

Name of person

Email: h.nakatsuji@qcri.or.jp
Webpage: qcri.or.jp/~nakatsuji/nakatsuji.htm

Director, Quantum Chemistry Research Institute (QCRI), Kyoto
Editor of Journal of Computational Chemistry

Contribution to Gaussian: Symmetry Adapted Cluster/Configuration Interaction (SAC-CI)

Research Interests

  • Excited state molecular electronic structure
  • Electronic mechanism and relativistic effects in NMR chemical shifts

Selected Publications

H. Nakatsuji, :"Cluster expansion of the wave function. Excited states", Chem. Phys. Lett. 59, (1978), 362.

H. Nakatsuji, "SAC-CI method: Theoretical aspects and some recent topics", Computational chemistry - Reviews of current trends, 2, (1997), 62.

H. Nakatsuji, "Equation for the direct determination of the density matrix", Phys. Rev. A 14, (1976), 41.

H. Nakatsuji and K. Yasuda, "Direct determination of the quantum-mechanical density matrix using density equation", Phys. Rev. Lett. 76, (1996), 1039.

H. Nakatsuji, " Structure of the exact wave function", J. Chem. Phys. 113, (2000), 2949.

H. Nakatsuji, "Inverse Schrödinger equation and the exact wave function", Phys. Rev. A, 65, (2002), 052122-1-15.

H. Nakatsuji, " Electrostatic force theory for a molecule and interacting molecules. I. Concept and illustrative applications", J. Am. Chem. Soc. 95, (1973), 345.

H. Nakatsuji, "Common natures of the electron cloud of the system undergoing change in nuclear configuration", J. Am. Chem. Soc., 96, (1974), 24.

H. Nakatsuji, " Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface", J. Chem. Phys. 87, (1987), 4995.

H. Nakatsuji, K. Ikeda, Y. Yamamoto, and H. Nakai, "Mechanism of the partial oxidation of ethylene on an Ag surface: Dipped adcluster model study", Surface Science, 384, (1997), 315.

H. Nakatsuji, "Electronic mechanisms of metal chemical shifts from ab initio theory", NATO ASI series, C386, (1993), 263.

H. Nakatsuji, H. Takashima, M. Hada, "Spin-orbit effect on the magnetic shielding constant using ab initio UHF method", Chem. Phys. Lett. 233, (1995), 95.

Last update: 12 May 2010