- About
- Selected Publications
Group Website
Professor, Institute for Molecular Science (IMS), Okazaki, Japan
Contributions to Gaussian: Symmetry Adapted Cluster/Configuration Interaction (SAC-CI)
Research Interests
- Electronic structure theory based on cluster expansion for excited states
- Theoretical spectroscopy of valence to core electron processes
- Photochemistry of large-scale functional molecules
- Catalytic reactions on surface and nano-clusters
- M. Ehara, T. Sommerfeld, “CAP/SAC-CI Method for Calculating Resonance States of Metastable Anions” Chem. Phys. Lett. 537 (2012) 107.
- R. Fukuda, M. Ehara,” Excited States and Electronic Spectra of Annulated Dinuclear Free-Base Phthalocyanines: a Theoretical Study on Near-IR-Absorbing Dyes” J. Chem. Phys. 136 (2012) 114304.
- K. Bobuatong, S. Karanjit, R. Fukuda, M. Ehara, H. Sakurai, “Theoretical Study on Aerobic Oxidation of Methanol to Formic Acid on Au20– Cluster” Phys. Chem. Chem. Phys. 14 (2012) 3103.
- P. Poolmee, M. Ehara, H. Nakatsuji, “Photophysical Properties and Vibrational Structure of Ladder-type Penta p-Phenylene and Carbazole Derivatives Based on SAC-CI Calculations” Theor. Chem. Acc. 130 (2011) 161.
- R. Cammi, R. Fukuda, M. Ehara, H. Nakatsuji, “SAC and SAC-CI Method in the Polarizable Continuum Model-Theory for Solvent Effect on Electronic Excitation of Molecules in Solution” J. Chem. Phys. 133 (2010) 024104.
- M. Ehara, H. Nakatsuji, K. Ueda et al., “Symmetry-Dependent Vibrational Excitation in N 1s Photoionization of N2: Experiment and Theory” J. Chem. Phys. 124 (2006) 124311.
- M. Ishida, K. Toyota, M. Ehara, H. Nakatsuji, M. J. Frisch, “Analytical Energy Gradient of the SAC-CI General-R Method for Singlet to Septet Ground and Excited States” J. Chem. Phys. 120 (2004) 2593.
- 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.
- 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.
- 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.
- 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.
- 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.
Last update: 10 August 2016
