Website
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
- 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: 10 August 2016