People
Last update: 2 February 2004

 

Masahiro Ehara

Masahiro Ehara

Email: ehara@sbchem.kyoto-u.ac.jp
Group website: http://quanta.synchem.kyoto-u.ac.jp/

Associate Professor, Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University

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

  • Quantum chemistry of open-shell molecules and excited states
  • Quantum theories for magnetic, inorganic, and catalytic chemistry
  • Force concept in chemistry-roles of electron density

J. Wan, M. Ehara, M. Hada, and H. Nakatsuji, "Electronic excitation and ionization spectra of cyclopentadiene: revisit by the symmetry adapted cluster-configuration interaction (SAC-CI) method", J. Chem. Phys. 113, (2000), 5245-5252.

M. Nakata, M. Ehara, K.Yasuda, and H. Nakatsuji, " Direct determination of second-order density matrix using density equation: open-shell system and excited state", J. Chem. Phys. 112, (2000), 8772-8778.

M. Ehara, P. Tomasello, J. Hasegawa, H. Nakatsuji, "SAC-CI General-R Study of the Ionization Spectrum of HCl" Theor. Chem. Acc. 102, (1999), 161-164

X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Q. Wang, Q. E. Zhang, "Cluster Modeling of Metal Oxides: the influence of the surrounding point charges on the embedded cluster"
Chem. Phys. Letters, 292, (1998), 282-288

J. Hasegawa, M. Ehara, H. Nakatsuji, "Theoretical Study on the Ionized States of Ethylene by the SAC-CI (general-R) Method" Chem. Phys., 230, (1998), 23-30