Masahiro Ehara

Summary

Affiliation: Institute for Molecular Science
Country: Japan

Publications

  1. ncbi request reprint Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster-configuration interaction method. I. HAX-type molecules
    Masahiro Ehara
    Institute for Molecular Science, 38 Nishigonaka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 135:044316. 2011
  2. ncbi request reprint Aerobic oxidation of methanol to formic acid on Au(20)(-): a theoretical study on the reaction mechanism
    Karan Bobuatong
    Research Center for Computational Science, 38 Nishigonaka, Myodaiji, Okazaki 444 8585, Japan
    Phys Chem Chem Phys 14:3103-11. 2012
  3. doi request reprint Ab initio study of the excited singlet states of all-trans alpha,omega-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation
    Wataru Mizukami
    The Graduate University for Advanced Studies, Myodaiji, Okazaki, Aichi 444 8585, Japan
    J Chem Phys 131:174313. 2009
  4. doi request reprint Low-temperature carbon-chlorine bond activation by bimetallic gold/palladium alloy nanoclusters: an application to Ullmann coupling
    Raghu Nath Dhital
    Department of Functional Molecular Science, School of Physical Sciences, Graduate University for Advanced Studies SOKENDAI, Myodaiji, Okazaki 444 8787, Japan
    J Am Chem Soc 134:20250-3. 2012
  5. doi request reprint Comparative study of C^N and N^C type cyclometalated ruthenium complexes with a NAD+/NADH function
    Sumanta Kumar Padhi
    Department of Life and Coordination Complex Molecular Science, Institute for Molecular Science, 5 1, Higashiyama, Myodaiji, Okazaki, Aichi 444 8787, Japan
    Inorg Chem 51:8091-102. 2012
  6. doi request reprint Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations
    Masahiro Ehara
    Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo naka, Myodaiji, Okazaki, 444 8585, Japan Elements Strategy Initiative for Catalysts and Batteries ESICB, Kyoto University Katsura, Kyoto, 615 8520, Japan
    J Comput Chem 34:2498-501. 2013
  7. ncbi request reprint Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach
    Ryoichi Fukuda
    Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo naka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 140:064114. 2014
  8. doi request reprint Electronic excitations of C60 fullerene calculated using the ab initio cluster expansion method
    Ryoichi Fukuda
    Department of Theoretical and Computational Molecular Science, Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo naka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 137:134304. 2012
  9. ncbi request reprint Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model
    Ryoichi Fukuda
    Department of Theoretical and Computational Molecular Science, Institute for Molecular Science and Research Center for Computational Science, Myodaiji, Okazaki, Japan
    J Chem Phys 134:104109. 2011
  10. doi request reprint Excited states and electronic spectra of extended tetraazaporphyrins
    Ryoichi Fukuda
    Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, 38 Nishigo naka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 133:144316. 2010

Collaborators

Detail Information

Publications15

  1. ncbi request reprint Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster-configuration interaction method. I. HAX-type molecules
    Masahiro Ehara
    Institute for Molecular Science, 38 Nishigonaka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 135:044316. 2011
    ..The effect of perturbation selection with the localized molecular orbitals on the geometrical parameters and harmonic vibrational frequencies is also discussed...
  2. ncbi request reprint Aerobic oxidation of methanol to formic acid on Au(20)(-): a theoretical study on the reaction mechanism
    Karan Bobuatong
    Research Center for Computational Science, 38 Nishigonaka, Myodaiji, Okazaki 444 8585, Japan
    Phys Chem Chem Phys 14:3103-11. 2012
    ....
  3. doi request reprint Ab initio study of the excited singlet states of all-trans alpha,omega-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation
    Wataru Mizukami
    The Graduate University for Advanced Studies, Myodaiji, Okazaki, Aichi 444 8585, Japan
    J Chem Phys 131:174313. 2009
    ..This indicates that the geometric differences of the energy minima between the ground (1 (1)A(g)) and 2 (1)A(g) states grow larger towards the direction of the C-C stretching mode with increasing N...
  4. doi request reprint Low-temperature carbon-chlorine bond activation by bimetallic gold/palladium alloy nanoclusters: an application to Ullmann coupling
    Raghu Nath Dhital
    Department of Functional Molecular Science, School of Physical Sciences, Graduate University for Advanced Studies SOKENDAI, Myodaiji, Okazaki 444 8787, Japan
    J Am Chem Soc 134:20250-3. 2012
    ..On the basis of quantum chemical calculation, it was found that the crucial step to govern the unusual catalytic activity of Au/Pd is the dissociative chemisorption of ArCl, which is unlikely in the monometallic Au and Pd NCs...
  5. doi request reprint Comparative study of C^N and N^C type cyclometalated ruthenium complexes with a NAD+/NADH function
    Sumanta Kumar Padhi
    Department of Life and Coordination Complex Molecular Science, Institute for Molecular Science, 5 1, Higashiyama, Myodaiji, Okazaki, Aichi 444 8787, Japan
    Inorg Chem 51:8091-102. 2012
    ....
  6. doi request reprint Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations
    Masahiro Ehara
    Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo naka, Myodaiji, Okazaki, 444 8585, Japan Elements Strategy Initiative for Catalysts and Batteries ESICB, Kyoto University Katsura, Kyoto, 615 8520, Japan
    J Comput Chem 34:2498-501. 2013
    ..Indeed, CT indices evaluated by the SAC-CI and TD-PBE0 would be useful in the field of materials chemistry, for the design and development of novel molecular materials...
  7. ncbi request reprint Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach
    Ryoichi Fukuda
    Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo naka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 140:064114. 2014
    ..The energies of metal to ligand charge transfer states are significantly sensitive to solvents. The first-order PCM SAC-CI well reproduces the observed absorption spectra of the tungsten carbonyl complexes in several solvents. ..
  8. doi request reprint Electronic excitations of C60 fullerene calculated using the ab initio cluster expansion method
    Ryoichi Fukuda
    Department of Theoretical and Computational Molecular Science, Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo naka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 137:134304. 2012
    ..The observed weak absorption around 3.08 eV appears to correspond to the optically forbidden 1(1)T(2u) state with intensity borrowing via vibronic couplings...
  9. ncbi request reprint Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model
    Ryoichi Fukuda
    Department of Theoretical and Computational Molecular Science, Institute for Molecular Science and Research Center for Computational Science, Myodaiji, Okazaki, Japan
    J Chem Phys 134:104109. 2011
    ..The present method was applied to the vertical photoemission and absorption of s-trans acrolein and methylenecyclopropene. The effect of nonequilibrium solvation was significant for a polar solvent...
  10. doi request reprint Excited states and electronic spectra of extended tetraazaporphyrins
    Ryoichi Fukuda
    Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, 38 Nishigo naka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 133:144316. 2010
    ..Electron correlation in the excited states is important in reproducing this splitting of the Q-bands and in describing the energy difference between the B(2u) and B(3u) states of free-base porphyrins...
  11. doi request reprint Electronic excited states and electronic spectra of biphenyl: a study using many-body wavefunction methods and density functional theories
    Ryoichi Fukuda
    Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo naka, Myodaiji, Okazaki, 444 8585, Japan
    Phys Chem Chem Phys 15:17426-34. 2013
    ..The ultraviolet (UV) absorption and circular dichroism (CD) spectra below 7 eV were calculated with the SAC-CI method. The valence-Rydberg mixings were found to be significant in the second and higher series of excited states. ..
  12. doi request reprint Theoretical study of the electronic excitations of free-base porphyrin-Ar2 van der Waals complexes
    Ryoichi Fukuda
    Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo naka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 139:074303. 2013
    ..The magnitude of calculated solvatochromic redshifts is proportional to the square of the transition dipole moment. ..
  13. ncbi request reprint Excited states and electronic spectra of annulated dinuclear free-base phthalocyanines: a theoretical study on near-infrared-absorbing dyes
    Ryoichi Fukuda
    Department of Theoretical and Computational Molecular Science, Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo naka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 136:114304. 2012
    ..The CAM-B3LYP results agreed with the trends of the SAC-CI results; however, the CAM-B3LYP calculation overestimated the excitation energies in comparison with the SAC-CI and experimental results...
  14. ncbi request reprint Photoisomerization and proton-coupled electron transfer (PCET) promoted water oxidation by mononuclear cyclometalated ruthenium catalysts
    Sumanta Kumar Padhi
    Department of Life and Coordination Complex Molecular Science, Institute for Molecular Science, 5 1, Higashiyama, Myodaiji, Okazaki, Aichi 444 8787, Japan
    Inorg Chem 51:5386-92. 2012
    ..61 and 12.24 kcal mol(-1), respectively, in [1](+) and [1a](+). Isomers [1](+) and [1a](+) both act as catalytic oxygen-evolving complexes (OECs) chemically as well as electrochemically...
  15. ncbi request reprint Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy
    Ryoichi Fukuda
    Department of Theoretical and Computational Molecular Science, Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo naka, Myodaiji, Okazaki 444 8585, Japan
    J Chem Phys 132:084302. 2010
    ..These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS...