研究業績

2017年8月更新

学術論文

  1. Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70
    R. Zhao, K. Yuan, S. Zhao, M. Ehara, S. Nagase, J. M. Poblet, X. Zhao
    J. Phys. Chem. C, in press.
  2. Theoretical Insight into Sc2C76: Carbide Clusterfullerene Sc2C2@C74 vs Dimetallofullerene Sc2@C76
    P. Zhao, X. Zhao, M. Ehara
    Inorg. Chem. in press.
    DOI: 10.1021/acs.inorgchem.7b00760
  3. Intrarmolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study
    K. Bobuatong, H. Sakurai, M. Ehara,
    ChemCatChem, in press.
    DOI: 10.1002/cctc.201700839.
  4. Synthesis and Optical Properties of Fused π-Conjugated Imidazole Compounds
    K. Takagi, K. Ito, Y. Yamada, T. Nakashima, R. Fukuda, M. Ehara, D. Takeuchi,
    Chem. Lett. 46, 1372–1375 (2017).
    DOI: 10.1246/cl.170569. .
  5. Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure
    T. Yang, R. Fukuda, R. Cammi, M. Ehara,
    J. Phys. Chem. A, 121, 4363–4371 (2017).
    DOI: 10.1021/acs.jpca.7b02805
  6. Core-shell Versus Other Structures in Binary Cu38-nMn Nanoscale Cluster (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6) : Theoretical Insight into Determining Factors
    N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, M. Ehara, S. Sakaki,
    J. Phys. Chem. C, 121, 10514-10528 (2017).
    DOI: 10.1021/acs.jpcc.6b13086
  7. Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis
    T. Sommerfeld, J. B. Melugin, P. Hamal, M. Ehara,
    J. Chem. Theory Comput. 13, 2550–2560 (2017).
    DOI: 10.1021/acs.jctc.6b01228
  8. A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M = Pd, Fe, Co, and Ni)
    T. Yang, R. Fukuda, S. Hosokawa, T. Tanaka, S. Sakaki, M. Ehara,
    ChemCatChem, 9, 1222-1229 (2017).
    DOI: 10.1002/cctc.201601713
  9. Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surfaces: An Excited State Proton Transfer Reaction as Case Study
    M. Savarese, U. Raucci, R. Fukuda, C. Adamo, M. Ehara, N. Rega, I. Ciofini,
    J. Comput. Chem. 38, 1084–1092 (2017).
    DOI: 10.1002/jcc.24780
  10. Computational Studies on Reaction Mechanism and Origins of Selectivities in Nickel-Catalyzed (2+2+2) Cycloadditions and Alkenylative Cyclizations of 1,6-Ene-Allenes and Alkenes
    T. Yang, M. Ehara,
    J. Org. Chem. 82, 2150-2159 (2017).
    DOI: 10.1021/acs.joc.6b02957
  11. Changes in the Electronic States of Low-Temperature Solid n-Tetradecane: Decrease in the HOMO–LUMO Gap
    Y. Morisawa, S. Tachibana, A. Ikehata, T. Yang, M. Ehara, Y. Ozaki,
    ACS Omega, 2, 618-625 (2017).
    DOI: 10.1021/acsomega.6b00539.
  12. Structures of Bimetallic Copper–Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation
    R. Fukuda, N. Takagi, S. Sakaki, M. Ehara,
    J. Phys. Chem. C. 121, 300-307 (2017).
    DOI: 10.1021/acs.jpcc.6b09280
  13. Probing the Electronic Structures of COn (n = 1–5) Clusters on γ-Al2O3 Surfaces Using First-Principles Calculations
    T. Yang, M. Ehara,
    Phys. Chem. Chem. Phys. 19, 3679-3687 (2017).
    DOI: 10.1039/C6CP06785A
  14. Low-lying π* Resonances Associated with Cyano Groups: A CAP/SAC-CI Study
    M. Ehara, Y. Kanazawa, T. Sommerfeld,
    Chem. Phys. 482, 169-177 (2017). (special issue for 70th birthday of L. S. Cederbaum)
    DOI: 10.1016/j.chemphys.2016.09.033
  15. Multistep Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens
    K. Yamazaki, Y. Miyazaki, Y. Harabuchi, T. Taketsugu, S. Maeda, Y. Inokuchi, S. Kinoshita, M. Sumida, Y. Onitsuka, H. Kohguchi, M. Ehara, T. Ebata,
    J. Phys. Chem. Lett. 7, 4001–4007 (2016).
    DOI: 10.1021/acs.jpclett.6b01643.
  16. Regioselectivity of Sc2C2@C3v(8)-C82: Role of the Sumanene-type Hexagon in Diels-Alder Reaction
    P. Zhao, X. Zhao, M. Ehara,
    J. Org. Chem. 81, 8169-8174 (2016).
    DOI: 10.1021/acs.joc.6b00947
  17. Sc3N@Cs(39715)-C82: a Missing Isomer Linked to Sc3N@C2v(39718)-C82 by a Single Step Stone-Wales Transformation
    W.-J. Guan, P. Zhao, Q.-Z. Li, S. Nagase, M. Ehara, X. Zhao
    RSC Adv. 6, 75588-75593 (2016).
    DOI: 10.1039/c6ra12774f.
  18. Structure, Interaction, and Dynamics of Au/Pd Bimetallic Nanoalloys Dispersed in Aqueous Ethylpyrrolidone, a Monomeric Moiety of Polyvinylpyrrolidone
    A. Gupta, B. Boekfa, H. Sakurai, M. Ehara, U. Deva Priyakumar
    J. Phys. Chem. C, 120, 17454–17464 (2016).
    DOI: 10.1021/acs.jpcc.6b05097
  19. Electronic Transitions in Confomationally Controlled Peralkylated Hexasilanes
    Y. Kanazawa, H. Tsuji, M. Ehara, R. Fukuda, D. L. Casher, K. Tamao, H. Nakatsuji, J. Michl,
    ChemPhysChem, 19, 3010-3022 (2016).
    DOI: 10.1002/cphc.201600633
  20. Mechanism of Ullmann Coupling Reaction of Chloroarene on Au/Pd Alloy Nanocluster: A DFT Study
    J. Meeprasert, S. Namuangruk, B. Boekfa, R.N. Dhital, H. Sakurai, M. Ehara,
    Organometallics, 35, 1192–1201 (2016).
    DOI: 10.1021/acs.organomet.5b01009.
  21. Electronic Excitation and Ionization Behavior of N-hydroxypyridine-2(1H)-thione and its Deprotonated Anion in a Polarizable Medium Studied Using Quantum Chemical Computations
    R. Fukuda, M. Ehara,
    Theor. Chem. Acc. 135, 105 (2016).
    DOI: 10.1007/s00214-016-1870-4
  22. Ability of Density Functional Theory Methods to Accurately Model the Reaction Energy Pathways of the Oxidation of CO on Gold Cluster: A Benchmark Study
    S. Gurtu, S. Rai, M. Ehara, U. Deva Priyakumar,
    Theor. Chem. Acc. 135, 93 (2016).
    DOI: 10.1007/s00214-016-1852-6
  23. Low-lying π* Resonances of Standard and Rare DNA or RNA Bases Studied by the Projected CAP/SAC-CI Method
    Y. Kanazawa, M. Ehara, T. Sommerfeld,
    J. Phys. Chem. A, 120, 1545-1553 (2016).
    DOI: 10.1021/acs.jpca.5b12190
  24. Warning to Theoretical Structure Elucidation of EndoHedral Metallofullerenes
    R. Zhao, Y. Guo, P. Zhao, M. Ehara, S. Nagase, X. Zhao,
    J. Phys. Chem. C 120, 1275-1283 (2016).
    DOI: 10.1021/acs.jpcc.5b09403
  25. Projected CAP/SAC-CI Method with Smooth Voronoi Potential for Calculating Resonance States
    M. Ehara, R. Fukuda, T. Sommerfeld,
    J. Comput. Chem. 37, 242-249 (2016).
    DOI: 10.1002/jcc.24010 (Festschrift in Memory of Paul von Schleyer)
  26. Coumarin-Based Donor-π-Acceptor Organic Dyes for a Dye-Sensitized Solar Cell: Photophysical Properties and Electron Injection Mechanism
    S. Namuangruk, S. Jungsuttiwong, N. Kungwan, V. Promarak, T. Sudyoadsuk, B. Jansang, M. Ehara,
    Theor. Chem. Acc.135, 14 (2015). (special issue on Health & Energy from the Sun: a Computational Perspective)
    DOI: 10.1007/s00214-015-1769-5
  27. Methane Activation on Fe- and FeO-Embedded Graphene and Boron Nitride Sheet: Role of Atomic Defects in Catalytic Activities
    S. Impeng, P. Khongpracha, J. Sirijaraensre, B. Jansang, M. Ehara, J. Limtrakul,
    RSC advances, 5, 97918-97927 (2015).
    DOI: 10.1039/C5RA17984J
  28. Gold/Palladium Alloy for Carbon-Halogen Bond Activation: An Unprecedented Halide Dependence
    R.N. Dhital, K. Bobuatong, M. Ehara, H. Sakurai,
    Chem. -Asian J. 10, 2669-2676 (2015).
    DOI: 10.1002/asia.201500722R1
  29. Complex Absorbing Potentials with Voronoi Isosurfaces Wrapping Perfectly Around Molecules
    T. Sommerfeld, M. Ehara,
    J. Chem. Theory Comput. 11, 4627-4633 (2015).
    DOI: 10.1021/acs.jctc.5b00465
  30. Gold/Palladium Bimetallic Nanoparticles for C-X Bond Activations: A Unique Effect of Gold
    R. N. Dhital, M. Ehara, H. Sakurai,
    J. Synth. Org. Chem., Jpn. 73(11), 1130-1140 (2015).
    DOI: 10.5059/yukigoseikyokaishi.73.1130.
  31. Nucleobases Tagged to Gold Nanoclusters Cause a Mechanistic Crossover in the Oxidation of CO
    S. Rai, M. Ehara, U. Deva Priyakumar,
    Phys. Chem. Chem. Phys. 17, 24275-24281 (2015).
    DOI: 10.1039/c5cp04273a
  32. Mechanism of the Aerobic Homocoupling of Phyenylboronic Acid on Au20-: A DFT Study
    S. Karanjit, M. Ehara, H. Sakurai,
    Chem. -Asian J. 10, 2397-2403 (2015). (Inside Cover)
    DOI: 10.1002/asia.201500535
  33. Synthesis and Optical Properties of Imidazole- and Benzimidazole-Based Fused π-Conjugated Compounds: Influence of Substituent, Counteranion, and π-Conjugated System
    K. Takagi, K. Kusafuka, Y. Ito, K. Yamauchi, K. Ito, R. Fukuda, M. Ehara,
    J. Org. Chem.  80, 7172-7183 (2015).
    DOI: 10.1021/acs.joc.5b01028
  34. How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? Theoretical Study
    N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, T. Matsui, T. Nakajima, M. Ehara, S. Sakaki,
    J. Am. Chem. Soc. 137, 8593–8602 (2015).
    DOI: 10.1021/jacs.5b04337
  35. (2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermediate Mechanism
    T. Yang, S. Nagase, T. Akasaka, J. M. Poblet, K. Houk, M. Ehara, X. Zhao,
    J. Am. Chem. Soc. 137, 6820-6828 (2015).
    DOI: 10.1021/jacs.5b01444
  36. Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method: Confined Electronic Excited States of Furan as a Test Case
    R. Fukuda, M. Ehara, R. Cammi,
    J. Chem. Theory Comput. 11, 2063-2076 (2015).
    DOI:10.1021/ct5011517
  37. Exploring Excited States Using Time Dependent Density Functional Theory and Density-Based Indexes
    C. Adamo, T. Le Bahers, M. Savarese, L. Wilbraham, G. García, R. Fukuda, M. Ehara, N. Rega, I. Ciofini,
    Coord. Chem. Rev. 304-305, 166-178 (2015).
    DOI:10.1016j/j.ccr.2015.03.027
  38. Short-Range Stabilizing Potential for Computing Energies and Lifetimes of Temporary Anions with Extrapolation Methods
    T. Sommerfeld, M. Ehara,
    J. Chem. Phys. 142, 034105-1-9 (2015).
    DOI: 10.1063/1.4905560
  39. Proton-Induced Generation of Remote N-Heterocyclic Carbene–Ru Complexs
    T. Fukushima, R. Fukuda, K. Kobayashi, G. F. Caramori, G. Frenking, M. Ehara, K. Tanaka,
    Chem. -Eur. J. 21, 106-110 (2015).
    DOI: 10.1002/chem.201404932
  40. Experimental and Theoretical Study on the Excited-State Dynamics of ortho-, meta-, and para-Methoxy Methylcinnamate
    Y. Miyazaki, K. Yamamoto, J. Aoki, T. Ikeda, Y. Inokuchi, M. Ehara, T. Ebata,
    J. Chem. Phys. 141, 244313-1-12 (2014).
    DOI: 10.1063/1.4904268
  41. An Efficient Computational Scheme for Electronic Excitation Spectra of Molecules in Solution Using the Symmetry-Adapted Cluster-Configuration Interaction Method: The Accuracy of Excitation Energies and Intuitive Charge-Transfer Indices
    R. Fukuda, M. Ehara,
    J. Chem. Phys. 141, 154104 (2014).
    DOI: 10.1063/1.4897561
  42. Rydberg and π-π* Transitions in Film Surfaces of Various Kinds of Nylons Studied by Attenuated Total Reflection Far-Ultraviolet Spectroscopy and Quantum Chemical Calculations: Peak Shifts in the Spectra and Their Relation to Nylon Structure and Hydrogen Bondings
    Y. Morisawa, M. Yasugana, H. Sato, R. Fukuda, M. Ehara, Y. Ozaki,
    J. Phys. Chem. B. 118, 11855-11861 (2014).
    DOI: 10.1021/jp5077005
  43. C-Cl Bond Activation on Bimetallic Au/Pd Bimetallic Nanocatalysts Studied by Density Functional Theory and Genetic Algorithm Calculations
    B. Boekfa, E. Pahl, N. Gaston, H. Sakurai, J. Limtrakul, M. Ehara,
    J. Phys. Chem. C. 118, 22188-22196 (2014).
    DOI: 10.1021/jp5074472
  44. Efficiency of Perturbation-Selection and its Orbital Dependence in the SAC-CI Calculations for Valence Excitations of Medium-Size Molecules
    R. Fukuda, M. Ehara,
    J. Comput. Chem. 35, 2163-2176 (2014).
    DOI: 10.1002/jcc.23729
  45. Communication: Coupled-Cluster Interpretation of the Photoelectron Spectrum of Au3-
    N. Bauman, J. A. Hansen, M. Ehara, P. Piecuch,
    J. Chem. Phys. (communication), 141, 101102 (2014).
    DOI: 10.1063/1.4894844
  46. Halogen Exchange by Reaction of CpRu(Cl)(PPh3)2 with MeC(O)X (X=Br, I) and Its Mechanistic Study
    H. Kuniyasu, A. Sanagawa, T. Nakajima, T. Iwasaki, N. Kambe, K. Bobuatong, M. Ehara,
    J. Organometallic Chem. 769, 34-37 (2014).
    DOI: 10.1016/j.jorganchem.2014.06.018
  47. Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison between TD-PBE0 and SAC-CI
    D. Bousquet, R. Fukuda, D. Jacquemin, I. Ciofini, C. Adamo, M. Ehara,
    J. Chem. Theo. Comp. 10, 3969-3979 (2014)
    DOI: 10.1021/ct5003797
  48. Electronic Transitions of Conformationally Controlled Tetrasilanes with Wide Range of SiSiSiSi Dihedral Angles
    H. Tsuji, H.A. Forgarty, M. Ehara, R. Fukuda, D. Casher, K. Tamao, H. Nakatsuji, J. Michl,
    Chem. Eur. J, 30, 9431-9441 (2014).
    DOI: 10.1002/chem.201403495
  49. Sumanenetrione Anions Generated by Electrochemical and Chemical Reduction
    S. Higashibayashi, B. B. Shrestha, Y. Morita, M. Ehara, K. Ohkubo, S. Fukuzumi, H. Sakurai,
    Chem. Lett. 43, 1297-1299 (2014)
    DOI: 10.1246/cl.140351
  50. Metal-porphyrin: A Potential Catalyst for Direct Decomposition of N2O by Theoretical Reaction Mechanism Investigation
    P. Maitarad, S. Namuangruk, D. Zhang, L. Shi, H. Li, B. Boekfa, L. Huang, M. Ehara,
    Environmental Science & Technology. 48, 7101-7110 (2014).
    DOI: 10.1021/es405767d
  51. Single Site Double Core Level Ionization of OCS
    L. Hedin, M. Tashiro, P. Linusson, J.H.D. Eland, M. Ehara, K. Ueda, V. Zhaunerchyk, L. Karlsson, R. Feifel,
    Chem. Phys. 439, 111-116 (2014)
    DOI: 10.1016/j.chemphys.2014.05.012
  52. Cooperative H2 Activation at Ag Cluster/θ-Al2O3(110) Dual Perimeter Sites: A Density Functional Theory Study
    P. Hirunsit, K. Shimizu, R. Fukuda, S. Namuangruk, Y. Morikawa, M. Ehara,
    J. Phys. Chem. C. 118, 7996-8006 (2014).
    DOI: 10.1021/jp5000792
  53. Direct Oxidation of Methane to Methanol on Fe-O Modified Graphene,
    S. Impeng, P. Khongpracha, C. Warakulwit, B. Jansang, J. Sirijaraensre, M.Ehara, J. Limtrakul,
    RSC Advances. 4, 12572-12578 (2014).
    DOI: 10.1039/C3RA47826B
  54. Electronic Excitation Spectra of Molecules in Solution Calculated Using the Symmetry-Adapted Cluster-Configuration Interaction Method in the Polarizable Continuum Model with Perturbative Approach,
    R. Fukuda, M. Ehara, R. Cammi,
    J.Chem. Phys.140, 064114-1-15 (2014).
    DOI: 10.1063/1.4864756
  55. Photophysical Properties and Photochemistry of the Substituted Cinnamates and Cinnamic Acids for UVB Blocking: Effect of Hydroxy, Nitro, and Fluoro Substitutions at Ortho, Meta, and Para Positions,
    M. Promkatkaew, S. Suramitr, T. Karpkird, S. Wanichweacharungrang, M. Ehara, S.Hannongbua,
    Photochem. Photobiol. Sci. 13, 583-594 (2014).
    DOI: 10.1039/C3PP50319D
  56. I2 Molecule for Neutrino Mass Spectroscopy: Ab Initio Calculation of Spectral Rate,
    M. Tashiro, M. Ehara, S. Kuma, Y. Miyamoto, N. Sasao, S. Uetake, M. Yoshimura,
    Prog. Theor. Exp. Phys. 013B02, 1-21(2014).
    DOI: 10.1093/ptep/ptt118
  57. N1s and O1s double ionization of the NO and N2O molecules,
    L. Hedin, M. Tashiro, P. Linusson, J.H.D. Eland, M. Ehara, K. Ueda, V. Zhaunerchyk, L. Karlsson, K. Pernestål, and R. Feifel,
    J. Chem. Phys. 140, 044309-1-9 (2014).
    DOI: 10.1063/1.4853655
  58. Electronic Transitions in Liquid Amides Studied by Using Attenuated Total Reflection Far-Ultraviolet Spectroscopy and Quantum Chemical Calculations,
    Y. Morisawa, M. Yasunaga, R. Fukuda, M. Ehara, Y. Ozaki,
    J. Chem. Phys. 139, 154301-1-9 (2013).
    DOI: 10.1063/1.4824383
  59. Aerobic Oxidation of Methanol to Formic Acid on Au8–: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density FunctionalTheory Calculations,
    J.A. Hansen, M. Ehara, P. Piecuch,
    J. Phys. Chem. A 117, 10416-10427 (2013).
    DOI: 10.1021/jp4030969
  60. Electronic Excited States and Electronic Spectra of Biphenyl: a Study Using Many-Body Wavefunction Methods and Density Functional Theories,
    R. Fukuda, M. Ehara,
    Phys. Chem. Chem. Phys. 15, 17426-17434 (2013).
    DOI: 10.1039/C3CP52636D
  61. Theoretical Study of the Electronic Excitations of Free-base Porphyrin-Ar2 van der Waals Complexes,
    R. Fukuda, M. Ehara,
    J. Chem. Phys. 139, 074303-1-10(2013).
    DOI:10.1063/1.4818277
  62. Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations,
    M. Ehara, R. Fukuda, C. Adamo, I. Ciofini,
    J. Comp. Chem. 34, 2498-2501 (2013).
    DOI: 10.1002/jcc.23423
  63. Facile Method of Halogen Exchange Method between Au(Cl)(L) and MeC(O)X (L = PPh3 and IPr; X = Br and I) via σ-Bond Metathesis Supported by DFT Calculation,
    A. Sanagawa, H. Kuniyasu, T. Iwasaki, N. Kambe, K. Bobuatong, M. Ehara,
    Chem. Lett. 42, 831-832 (2013).
    DOI: 10.1246/cl.130335
  64. Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study,
    D. Bousquet, R. Fukuda, P. Maitarad, D. Jacquemin, I. Ciofini, C. Adamo, M. Ehara,
    J. Chem. Theo. Comp. 9, 2368-2379 (2013).
    DOI: 10.1021/ct400097b
  65. Polarization and Site Dependence of Interatomic Relaxation Effects in Double Core Hole States,
    M. Tashiro, N.V. Kryzhevoi, L.S. Cederbaum, M. Ehara,
    J. Phys. B. 46, 164012-1-6 (2013) (special issue for XFEL).
    DOI: 10.1088/0953-4075/46/16/164012
  66. σ-Bond Metathesis between M–X and RC(O)X′ (M = Pt, Pd; X, X′ = Cl, Br, I): Facile Determination of the Relative ΔG Values of the Oxidative Additions of RC(O)X to an M(0) Complex, Evidence by Density Functional Theory Calculations, and Synthetic Applications,
    H. Kuniyasu, A. Sanagawa, D. Nakane, T. Iwasaki, N. Kambe, K. Bobuatong, Y. Lu, M. Ehara,
    Organometallics, 32, 2026-2032 (2013).
    DOI: 10.1021/om400157a
  67. Theoretical Study on the Excited Electronic States of Coronene and Its π-Extended Molecules Using the Symmetry-Adapted Cluster-Configuration Interaction Method,
    R. Fukuda, M. Ehara,
    Bull. Chem. Soc. Jpn, 86, 445-451 (2013)(Selected Paper).
    DOI: 10.1246/bcsj.20120317
  68. Absorption and Emission Properties of Various Substituted Cinnamic Acids and Cinnamates, Based on TDDFT Investigation,
    M. Promkatkaew, S. Suramitr, T. Karpkird, M. Ehara, S. Hannongbua,
    Int. J. Quantum Chem. 113, 542-554 (2013).
    DOI: 10.1002/qua.24169
  69. Mechanism of the Aerobic Oxidation of Methanol to Formic Acid on Au8–: A DFT Study,
    S. Karanjit, K. Bobuatong, R. Fukuda, M. Ehara, H. Sakurai,
    Int. J. Quantum Chem. 113, 428-436 (2013).
    DOI: 10.1002/qua.24056
  70. Linear Response Function Approach for the Boundary Problem of QM/MM Methods,
    K. Ueda, S. Yamanaka et al.,
    Int. J. Quantum Chem. 113, 336-341 (2013).
    DOI: 10.1002/qua.24106
  71. Mechanisms for Solvatochromic Shifts of Free-Base Porphine Studied with Polarizable Continuum Models and Explicit Solute-Solvent Interactions,
    R. Fukuda, M. Ehara,
    J. Chem. Theo. Comp. 9, 470-480 (2013).
    DOI: 10.1021/ct300439r
  72. Low-Temperature Carbon-Chlorine Bond Activation by Bimetallic Gold/Palladium Alloy Nanoclusters: An Application to Ullmann Coupling,
    R.N. Dhital, C. Kamonsatikul, E. Somsook, K. Bobuatong, M. Ehara, S. Karanjit, H. Sakurai,
    J. Am. Chem. Soc. 134, 20250-20253 (2012). (Highlighted in Science, 2013, 339, Jan. 4 and Highlighted in JACS spotlight, J. Am. Chem. Soc. 2013, 135, 949).
    DOI: 10.1021/ja309606k
  73. Auger Decay of Molecular Double Core-Hole and Its Satellite States: Comparison of Experiment and Calculation,
    M. Tashiro, M. Nakano, M. Ehara, F. Penent, L. Andric, J. Palaudoux, K. Ito, Y. Hikosaka, N. Kouchi, P. Lablanquie,
    J. Chem. Phys. 137, 224306-1-8 (2012).
    DOI: 10.1063/1.4769777
  74. D-D-π-A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation,
    S. Namuangruk, R. Fukuda, M. Ehara, J. Meeprasert, T. Khanasa, S. Morada, T. Kaewin, S. Jungsuttiwong, T. Sudyoadsuk, V. Promarak,
    J. Phys. Chem. C 116, 25653-25663 (2012).
    DOI: 10.1021/jp304489t
  75. Elucidating Electronic Transitions from σ Orbitals of Liquid n- and Branched Alkanes by Far-Ultraviolet Spectroscopy and Quantum Chemical Calculations,
    Y. Morisawa, S. Tachibana, M. Ehara, Y. Ozaki,
    J. Phys. Chem. A. 116, 11957-11964 (2012).
    DOI: 10.1021/jp307634m
  76. Interatomic Relaxation Effects in Double Core Ionization of Chain Molecules,
    N.V. Kryzhevoi, M. Tashiro, M. Ehara, L.S. Cederbaum,
    J. Chem. Phys. 137, 154316-1-10 (2012).
    DOI: 10.1063/1.4759078
  77. Optical Absorption and Fluorescence of PRODAN in Solution:Quantum Chemical Study Based on the Symmetry-Adapted Cluster-Configuration Interaction Method,
    R. Fukuda, R. Chidthong, R. Cammi, M. Ehara,
    Chem. Phys. Lett. 552, 53-57 (2012).
    DOI: 10.1016/j.cplett.2012.09.062
  78. Electronic Excitations of C60 Fullerene Calculated Using the Ab Initio Cluster Expansion Method,
    R. Fukuda, M. Ehara,
    J. Chem. Phys. 137, 134304-1-7 (2012).
    DOI: 10.1063/1.4757066
  79. CAP/SAC-CI Method for Calculating Resonance States of Metastable Anions,
    M. Ehara, T. Sommerfeld,
    Chem. Phys. Lett. 537, 107-112 (2012).
    DOI: 10.1016/j.cplett.2012.03.104
  80. Comparative Study of C∧N and N∧C Type Cyclometalated Ruthenium Complexes with a NAD+/NADH Function,
    S.K. Padhi, R. Fukuda, M. Ehara, K. Tanaka,
    Inorg. Chem. 51, 8091-8102 (2012).
    DOI: 10.1021/ic300449q
  81. Photoisomerization and Proton-Coupled Electron Transfer (PCET) Promoted Water Oxidation by Mononuclear Cyclometalated Ruthenium Catalysts,
    S.K. Padhi, R. Fukuda, M. Ehara, K. Tanaka,
    Inorg. Chem. 51, 5386-5392 (2012).
    DOI: 10.1021/ic3003542
  82. Nonradiative Decay Dynamics of Methyl-4-Hydroxycinnamate and Its Hydrated Complex Revealed by Picosecond Pump-Probe Spectroscopy,
    D. Shimada, R. Kusaka, Y. Inokuchi, M. Ehara, T. Ebata,
    Phys. Chem. Chem. Phys. 14, 8999-9005 (2012).
    DOI: 10.1039/c2cp24056d   
  83. Excited States and Electronic Spectra of Annulated Dinuclear Free-Base Phthalocyanines: A Theoretical Study on Near-Infrared-Absorbing Dyes,
    R. Fukuda, M. Ehara,
    J. Chem. Phys. 136, 114304-1-15 (2012). 
    DOI:
    10.1063/1.3692964
  84. Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism,
    S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi,
    Progress in Theoretical Chemistry and Physics, 26, 461-473 (2012).
    DOI: 10.1007/978-94-007-5297-9_26
  85. Does B3LYP Correctly Describe Megnetism of Manganese Complexes with Various Oxidation Numbers and Various Structural Motifs?,
    S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi,,
    Chem. Phys. Lett. 519-520, 134-140 (2012).
    DOI: 10.1016/j.cplett.2011.11.025   
  86. Enhancement of Catalytic Reactivity of Zinc(II) Complex by a Cyclotriveratrylene-Capped Structure,
    Y. Makita, K. Ikeda, K. Sugimoto, T. Fujita, T. Danno, K. Bobuatong, M. Ehara, S. Fujiwara, A. Ogawa,
    J. Organometallic. Chem. 706-707, 26-29 (2012).
    DOI: 10.1016/j.jorganchem.2012.01.006
  87. Double Core-Hole Correlation Satellite Spectra of N2 and CO Molecules,
    M. Tashiro, K. Ueda, M. Ehara,
    Chem. Phys. Lett. 521, 45-51 (2012). 
    DOI:
    10.1016/j.cplett.2011.11.062
  88. Aerobic Oxidation of Methanol to Formic Acid on Au20– Cluster: A Theoretical Study on the Reaction Mechanism,
    K. Bobuatong, S. Karanjit, R. Fukuda, M. Ehara, H. Sakurai,
    Phys. Chem. Chem. Phys. 14, 3103-3111 (2012). 
    DOI: 10.1039/c2cp23446g
  89. Photophysical Properties and Photochemistry of EE-, EZ-, and ZZ-1, 4-Dimethoxy-2,5-bis[2-(thien-2-yl)ethenyl] Benzene in Solution: Theory and Experiment,
    S. Suramitr, S. Phalinyot, P. Wolschann, R. Fukuda, M. Ehara, S. Hannongbua,
    J. Phys. Chem. A. 116, 924-937 (2012).
    DOI:
    10.1021/jp206463k   
  90. Symmetry-Adapted Cluster-Configuration Interaction and Equation-of-Motion Coupled-Cluster Studies of Electronically Excited States of Copper Tetrachloride and Copper Tetrabromide Dianions,
    M. Ehara, P. Piecuch, J. J. Lutz, J. R. Gour,
    Chem. Phys. 399, 94-110 (2012). (Prof. G. Delgado-Barrio Issue)
    DOI:
    10.1016/j.chemphys.2011.09.022   
  91. Theoretical Molecular Double-Core-Hole Spectroscopy of Nucleobases,
    O. Takahashi, M. Tashiro, M. Ehara, K. Yamasaki, K. Ueda,
    J. Phys. Chem. A. 115, 12070-12082 (2011).
    DOI:
    10.1021/jp205923m   
  92. Auger Decay of Molecular Double Core-Hole State,
    M. Tashiro, K. Ueda, M. Ehara,
    J. Chem. Phys. 135, 022139-1-14 (2011).
    DOI: 10.1063/1.3651082   
  93. Double-Core-Hole Spectroscopy for Chemical Analysis with an Intense X-Ray Femtosecond Laser,
    N. Berrah, L. Fang, T. Osipov, B. Murphy, K. Ueda, E. Kukk, R. Feifel, P. van der Meulen, P. Salen, H. Schmidt, R. Thomas, M. Larsson, R. Richter, K. C. Prince, J. D. Bozek, C. Bostedt, S. Wada, M. N. Piancastelli, M. Tashiro, M. Ehara,
    Proc. Natl. Acad. Sci. U.S.A. 108, 16912-16915 (2011).
    DOI: 10.1073/pnas.1111380108   
  94. Electronic Excited States of Macrocyclic Compounds: Direct SAC-CI Study,
    R. Fukuda, M. Ehara, H. Nakatsuji, 
    Procedia Computer Science: Proceedings of the International Conference on Computational Science, ICCS 2011 4, 1129-1134 (2011).
    DOI:10.1016/j.procs.2011.04.120,
  95. 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,
    M. Ehara, F. Oyagi, Y. Abe, R. Fukuda, H. Nakatsuji,
    J. Chem. Phys. 135, 044316-1-14 (2011).
    DOI: 10.1063/1.3617233   
  96. Synthesis and Characterization of a Cyclotriveratrylene -Capped Azaphosphatrane,
    Y. Makita, K. Furuyoshi, K. Ikeda, T. Fujita, S. Fujiwara, M. Ehara, A. Ogawa,
    Tetrahedron Lett. 52, 4129-4131 (2011).
    DOI: 10.1016/j.tetlet.2011.05.127
  97. Photophysical Properties and Vibrational Structure of Ladder-type Penta p-Phenylene and Carbazole Derivatives Based on SAC-CI Calculations,
    P. Poolmee, M. Ehara, H. Nakatsuji,
    Theor. Chem. Acc. 130, 161-173 (2011). (Prof. S. Nagase Festschrift)
    DOI: 10.1007/s00214-011-0949-1
  98. Theoretical Spectroscopy on K‒2, K‒1L‒1, and L‒2 Double Core Hole States of SiX4 (X=H, F, Cl, and CH3) Molecules,
    O. Takahashi, M. Tashiro, M. Ehara, K. Yamasaki, K. Ueda,
    Chem. Phys. 384, 28-35 (2011).
    DOI: 10.1016/j.chemphys.2011.04.015
  99. Symmetry and Vibrationally Resolved Absorption Spectra Near the N K Edge of N2O: Experiment and Theory,
    M. Ehara, T. Horikawa, R. Fukuda, H. Nakatsuji, T. Tanaka, M. Hoshino, H. Tanaka, R. Feifel, K. Ueda,
    Phys. Rev. A 83, 062506-1-12 (2011).
    DOI: 10.1103/PhysRevA.83.062506   
  100. Nonequilibrium Solvation for Vertical Photoemission and Photoabsorption Processes Using the Symmetry-Adapted Cluster-Configuration Interaction Method in the Polarizable Continuum Model,
    R. Fukuda, M. Ehara, H. Nakatsuji, R. Cammi,
    J. Chem. Phys. 134, 104109-1-11 (2011).
    DOI: 10.1063/1.3562211   
  101. Theoretical Spectroscopy of O 1s and N 1s Excited States of N2O,
    M. Ehara, T. Horikawa, R. Fukuda, H. Nakatsuji, T. Tanaka, M. Hoshino, H. Tanaka, K. Ueda, 
    J. Phys.: Conf. Series, 288, 012024-1-11 (2011).
    DOI:10.1088/1742-6596/288/1/012024
  102. Double Core Hole Creation and Subsequent Auger Decay in NH3 and CH4 Molecules,
    J.H.D. Eland, M. Tashiro, P. Linusson, M. Ehara, K. Ueda, R. Feifel,
    Phys. Rev. Lett. 105, 213005-1-4 (2010).
    DOI: 10.1103/PhysRevLett.105.213005   
  103. Excited States and Electronic Spectra of Extended Tetraazaporphyrins,
    R. Fukuda, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 133, 144316-1-16 (2010).
    DOI:
    10.1063/1.3491026   
  104. Double Core-Hole Electron Spectroscopy for Open-Shell Molecules: Theoretical Perspective,
    M. Tashiro, M. Ehara, K. Ueda,
    Chem. Phys. Lett. 496, 217-222 (2010).
    DOI: 10.1016/j.cplett.2010.07.046   
  105. Symmetry-Adapted Cluster and Symmetry-Adapted Cluster-Configuration Interaction Method in the Polarizable Continuum Model: Theory ofthe Solvent Effect on Electronic Excitation of Molecules in Solution
    R. Cammi, R. Fukuda, M. Ehara, H. Nakatsuji, 
    J. Chem. Phys. 133, 024104-1-24 (2010).
    DOI:
    10.1063/1.3456540   
  106. Molecular Double Core HoleElectron Spectroscopy for Chemical Analysis,
    M. Tashiro, M. Ehara, H. Fukuzawa, K. Ueda, C. Buth, N. Kryzhevoi, L.S. Cederbaum,
    J. Chem. Phys. 132, 184302-1-11 (2010).
    selected for the June 2010 issue of Virtual Journal of Ultrafast Science.
    DOI: 10.1063/1.3408251   
  107. Valence Ionized States of Iron Pentacarbonyl and η5-Cyclopentadienyl Cobalt Dicarbonyl Studied by the Symmetry-Adapted Cluster-Configuration Interaction Calculation and Collision-Energy Resolved Penning Ionization Electron Spectroscopy,
    R. Fukuda, M. Ehara, H. Nakatsuji, N. Kishimoto, K. Ohno,
    J. Chem. Phys. 132, 084302-1-12 (2010).
    DOI:
    10.1063/1.3319778   
  108. Vibrational Spectra and Geometry Relaxation in Core-Electronic Processes of N2O and CO2,
    M. Ehara, K. Ueda,
    J. Phys. Conf. Series, 235, 012020-1-9 (2010).
    DOI:10.1088/1742-6596/235/1/012020
  109. The Effect of Vibrational Motion on the Dynamics of Shape Resonant Photoionization of BF3 Leading to the E2A1' State of BF3+,
    R.R. Lucchese, R. Montuoro, K. Kotsis, M. Tashiro, M. Ehara, J.D. Bozek, A. Das, E.D. Poliakoff,
    Mol. Phys. 108, 1055-1067 (2010).
    DOI:
    10.1080/00268971003641866   
  110. Ab Initio Study of the Excited Singlet States of All-Trans α, ω-Diphyenylpolyenes with One to Seven Polyene Double Bonds: Simulation of the Spectral Data within Franck-Condon Approximation,
    W. Mizukami, Y. Kurashige, M. Ehara, T. Yanai, T. Itoh,
    J. Chem. Phys. 131, 174313-1-10 (2009). 
    DOI: 10.1063/1.3261729   
  111. High-Precision Ab Initio Core-level Spectroscopy,
    M. Ehara,
    J. Phys. Conf. Series. 194, 012006-1-8 (2009).
    DOI:10.1088/1742-6596/194/1/012006
  112. Electronic Structure and Optical Properties of Chelating Heteroatomic Conjugated Molecules: A SAC-CI Study,
    Y. Lu, M. Ehara,
    Theor. Chem. Acc., 124, 395-408 (2009).
    DOI: 10.1007/s00214-009-0629-6
  113. Absorption and Emission Spectra of Ultraviolet B Blocking Methoxy Substituted Cinnamates Investigated Using the Symmetry-Adapted Cluster-Configuration Interaction Method,
    M. Promkatkaew, S. Suramitr, T. K. Karpkird, S. Namuangruk, M. Ehara, S. Hannongbua,
    J. Chem. Phys. 131, 224306-1-10 (2009).
    DOI: 10.1063/1.3264569   
  114. Theoretical Spectroscopy of Inner-Shell Electronic Processes and Photochemistry of Fluorescent Molecules,
    M. Ehara, H. Nakatsuji,
    Progress in Theoretical Chemistry and Physics 20, Advances in the Theory of Atomic and Molecular Systems: Dynamics, Spectroscopy, Clusters, and Nanostructures, 103-124 (2009).
    DOI:10.1007/978-90-481-2985-0_6
  115. Low-lying Valence Excited States of CNC, C2N, N3, and NCO Studied Using the Electron-Attached and Ionized Symmetry-Adapted Cluster-Configuration Interaction and Equation-of-Motion Coupled-Cluster Methodologies,
    M. Ehara, J.R. Gour, P. Piecuch,
    Mol. Phys., 107, 871-880 (2009). (Prof. H.S. Schaefer III Issue)
    DOI: 10.1080/00268970802672668   
  116. High Resolution X-ray Photoelectron Spectroscopy on Nitrogen Molecules,,
    K. Ueda, R. Puttner, N.A. Cherepkov, F. Gel’mukhanov, M. Ehara,
    Eur. Phys. J. (special topics), 169, 95-107 (2009).
    DOI: 10.1140/epjst/e2009-00978-7
  117. Possible Reaction Pathway in Methanol Dehydrogenation on Pt and Ag Surfaces/Clusters Starting from O-H Scission: Dipped Adcluster Model Study,
    T. Watanabe, M. Ehara, K. Kuramoto, H. Nakatsuji,
    Surf. Sci., 603, 641-646 (2009).
    DOI: 10.1016/j.susc.2009.01.003
  118. Relativistic Effect in K-shell Ionizations: SAC-CI General-R Study Based on DK2 Hamiltonian,
    M. Ehara, K. Kuramoto, H. Nakatsuji,
    Chem. Phys., 356, 195-198 (2009). (Prof. W. Kutzelnigg Issue)
    DOI:
    10.1016/j.chemphys.2008.10.029
  119. Electronic Transitions in Cis- and Trans-Dichloroethylenes and Tetrachloroethylene,
    S. Arulmozhiraja, M. Ehara, H. Nakatsuji,
    J. Chem. Phys., 129, 174506-1-8 (2008).
    DOI:
    10.1063/1.3152232   
  120. Geometry Relaxations After Inner-Shell Excitations and Ionizations,
    M. Ehara, H. Nakatsuji,
    Coll. Czech. Chem. Commun., 73, 771-785 (2008).
    DOI:
    10.1135/cccc20080771
  121. A Mechanism for the Palladium-Catalyzed Regioselective Silaboration of Allene: A Theoretical Study,
    Y. Abe, K. Kuramoto, M. Ehara, H. Nakatsuji, M. Suginome, M. Murakami, Y. Ito, 
    Organometallics, 27, 1736-1742 (2008).
    DOI:
    10.1021/om070110f
  122. Vibration-Induced Suppression of Valence-Rydberg Mixing in the O 1s→nsσ Rydberg Series in N2O,
    T. Tanaka, M. Hoshino, H. Kato, M. Ehara, N. Yamada, R. Fukuda, H. Nakatsuji, Y. Tamenori, J.R. Harries, G. Pruemper, H. Tanaka, K. Ueda,
    Phys. Rev. A. 77, 012709-1-4 (2008).
    DOI: 10.1103/PhysRevA.77.012709
  123. Coupling between Substituents as a Function of Cage Structure: Synthesis and Valence Ionized States of Bridgehead Disubstituted Parent and Hexafluorinated Bicyclo[1.1.1]Pentane Derivatives, C5X6Y2,
    M. Ehara, S. Fukawa, H. Nakatsuji, D. David, E. Z. Pinkhassik, M. Apostol, J. Michl,
    Chemistry - An Asian Journal, 2, 1007-1019 (2007). 
    DOI:
    10.1002/asia.200600411   
  124. Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone: A Theoretical Study,
    Y. Honda, M. Hada, M. Ehara, H. Nakatsuji,
    J. Phys. Chem. A. 111, 2634-2639 (2007).
    DOI:
    10.1021/jp0686487   
  125. Vibrationally Resolved Nitrogen K-shell Photoelectron Spectra of the Dinitrogen Oxide Molecule: Experiment and theory,,
    M. Ehara, R. Tamaki, H. Nakatsuji, R.R. Lucchese, J. Soderstrom, T. Tanaka, M. Hoshino, M. Kitajima, H. Tanaka, A. De Fanis, K. Ueda, 
    Chem. Phys. Lett. 438, 14-19 (2007).
    DOI: 10.1016/j.cplett.2007.02.057
  126. Investigation of the Electronic Spectra and Excited-State Geometries of Poly (para-Phenylene Vinylene) (PPV) and Poly (para-Phenylene) (PP) by theSymmetry-Adapted Cluster-Configuration Interaction (SAC-C) Method,
    B. Saha, M. Ehara, H. Nakatsuji,
    J. Phys. Chem. A. 111, 5473-5481 (2007).
    DOI:
    10.1021/jp068441d   
  127. Symmetry and Vibrationally Resolved Absorption Spectra Near the O K Edge of N2O: Experiment and Theory,
    T. Tanaka, R. Feifel, H. Tanaka, M. Hoshino, M. Kitajima, L. Karlsson, K. Ueda, M. Ehara, R. Fukuda, R. Tamaki, H. Nakatsuji,
    Chem. Phys. Lett. 435, 182-187 (2007).
    DOI: 10.1016/j.cplett.2006.12.071
  128. Electronic Excitations of Fluoroethylenes,
    S. Arulmozhiraja, M. Ehara, H. Nakatsuji, 
    J. Chem. Phys. 126, 044306-1-10 (2007).
    DOI:
    10.1063/1.2428296   
  129. Active-space Symmetry-Adapted Cluster-Configuration Interaction and Equation-of-Motion Coupled-Cluster Methods for High Accuracy Calculations of Potential Energy Surfaces of Radicals,
    Y. Ohtsuka, P. Piecuch, J.R. Gour, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 126, 164111-1-28 (2007).
    DOI: 10.1063/1.2723121   
  130. Vibrationally Resolved C and O 1s Photoelectron Spectra of Carbon Dioxide,
    T. Hatamoto, M. Matsumoto, X.-J. Liu, K. Ueda, M. Hoshino, K. Nakagawa, T. Tanaka, H. Tanaka, M. Ehara, R. Tamaki, H. Nakatsuji,
    J. Electron Spectrosc. Relat. Phenom. 155, 54-57 (2007).
    DOI: 10.1016/j.elspec.2006.10.002   
  131. C4Cl: Bent or Linea?
    S. Arulmozhiraja, M. Ehara, H. Nakatsuji, 
    J. Chem. Phys. 125, 194314-1-7 (2006).
    DOI: 10.1063/1.2393224   
  132. C1s and O1s Photoelectron Satellite Spectra of CO with the Symmetry-Dependent Vibrational Excitations,
    M. Ehara, K. Kuramoto, H. Nakatsuji, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, A. De Fanis, K. Ueda, 
    J. Chem. Phys. 125, 114304-1-10 (2006).
    DOI: 10.1063/1.2346683
  133. Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal: Geometries and Electronic Spectra,
    B. Saha, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 125, 014316-1-14 (2006).
    DOI:10.1063/1.2200344
  134. High Resolution O 1s Photoelectron Shake-up Satellite Spectrum of H2O,
    R. Sankari, M. Ehara, H. Nakatsuji, A. De Fanis, S. Aksela, S. L. Sorensen, M. N. Piancastelli, K. Ueda,
    Chem. Phys. Lett. 422, 51-57 (2006).
    DOI: 10.1016/j.cplett.2006.02.018   
  135. Symmetry-Dependent Vibrational Excitation in N 1s Photoionization of N2: Experiment and Theory,
    M. Ehara, H. Nakatsuji, M. Matsumoto, T. Hatamoto, X.-J. Liu, T. Lischke, G. Pruemper, T. Tanaka, C. Makochekanwa, M. Hoshino, H. Tanaka, J. R. Harries, Y. Tamenori, K. Ueda, 
    J. Chem. Phys. 124, 124311-1-8 (2006)
    DOI: 10.1063/1.2181144   
  136. Electronic Spectra and Photodissociation of Vinyl Chloride: A Symmetry-Adapted Cluster-Configuration Interaction Study,,
    S. Arulmozhiraja, R. Fukuda, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 124, 034312-1-6 (2006).
    DOI: 10.1063/1.2162539   
  137. Vibrationally Resolved C and O 1s Photoelectron Spectra of Carbon Monoxides,
    M. Matsumoto, K. Ueda, E. Kukk, H. Yoshida, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, K. Kuramoto, M. Ehara, H. Nakatsuji, 
    Chem. Phys. Lett. 417, 89-93 (2006).
    DOI: 10.1016/j.cplett.2005.09.094
  138. Valence Ionization Spectra of 4π-Electron Molecules with Low-Lying Satellites Involving n-π* and π-π* Transitions, 
    M. Ehara, M. Nakata, H. Nakatsuji,
    Mol. Phys. 104, 971-982 (2006). (Prof. M. Robb Issue)
    DOI: 10.1080/00268970500417861
  139. Theoretical Studies on Magnetic Circular Dichroism by the Finite Perturbation Method and Relativistic Corrections,
    Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Michl, 
    J. Chem. Phys. 123, 164113-1-9 (2005).
    DOI: 10.1063/1.2080027   
  140. SAC-CI Theoretical Investigation on Electronic Structure of Fluorene-Thiophene Oligomers,
    P. Poolmee, M. Ehara, S. Hannongbua, H. Nakatsuji, 
    Polymer, 46, 6474-6481 (2005).
    DOI: 10.1016/j.polymer.2005.03.120   
  141. Theoretical Fine Spectroscopy with Symmetry-Adapted Cluster-Configuration Interaction Method: Outer- and Inner-Valence Ionization Spectra of Furan, Pyrrole, and Thiophene,
    M. Ehara, Y. Ohtsuka, H. Nakatsuji, M. Takahashi, Y. Udagawa, 
    J. Chem. Phys. 122, 234319-1-10 (2005).
    DOI: 10.1063/1.1929730   
  142. Theoretical Fine Spectroscopy with SAC-CI Method: Outer- and Inner-Valence Ionization Spectra of CO and N2,
    M. Ehara, M. Ishida, H. Nakatsuji, 
    Collection of Czechoslovak Chemical Communications, 70, 881-904 (2005). (Paldus Volume)
    DOI: 10.1135/cccc20050881
  143. Symmetry-Resolved Vibrational Spectra of Carbon K-Shell Photoelectron Satellites in Carbon Monoxides: Experiment and Theory,
    K. Ueda, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, A. De Fanis, Y. Tamenori, M. Ehara, F. Oyagi, K. Kuramoto, H. Nakatsuji,
    Phys. Rev. Lett. 94, 243004 1-4 (2005).
    DOI: 10.1103/PhysRevLett.94.243004   
  144. Iterative CI General Singles and Doubles (ICIGSD) Method for Calculating the Exact Wave Functions of the Ground and Excited States of Molecules,
    H. Nakatsuji, M. Ehara,
    J. Chem. Phys. 122, 194108-1-7 (2005).
    DOI: 10.1063/1.1898207   
  145. C1s and O 1s Photoelectron Spectra of Formaldehyde with Satellites: Theory and Experiment,
    K. Kuramoto, M. Ehara, H. Nakatsuji, M. Kitajima, H. Tanaka, A. De Fanis, Y. Tamenori, K. Ueda,
    J. Electron Spectrosc. Relat. Pheonom. 142, 253-259 (2005). (Prof. K. Kimura Issue)
    DOI: 10.1016/j.elspec.2004.09.011   
  146. Theoretical Fine Spectroscopy with Symmetry-Adapted Cluster-Configuration Interaction General-R Method: First-Row K-shell Ionizations and Their Satellites,
    K. Kuramoto, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 122, 014304-1-7 (2005).
    DOI: 10.1063/1.1824899   
  147. Analytical Energy Gradient of the Symmetry-Adapted Cluster-Configuration Interaction General-R Method for Singlet to Septet Ground and Excited States,
    M. Ishida, K. Toyota, M. Ehara, H. Nakatsuji, M. J. Frisch, 
    J. Chem. Phys. 120, 2593-2605 (2004).
    DOI: 10.1063/1.1637033   
  148. Vibrationally Resolved O 1s Photoelectron Spectrum of Water,
    R. Sankari, M. Ehara, H. Nakatsuji, Y. Senba, K. Hosokawa, H. Yoshida, A. De Fanis, Y. Tamenori, S. Aksela, K. Ueda, 
    Chem. Phys. Lett. 380, 647-653 (2003).
    DOI: 10.1016/j.cplett.2003.08.108   
  149. Electronic Excitations of the Green Fluorescent Protein Chromophore in Its Protonation States: SAC/SAC-CI Study,
    A.K. Das, J. Hasegawa, T. Miyahara, M. Ehara, H. Nakatsuji,
    J. Comp. Chem. 24, 1421-1431 (2003).
    DOI: 10.1002/jcc.10308   
  150. Theoretical Investigation on the Valence Ionization Spectra of Cl2O, ClOOCl, and F2O by Correlation-Based Configuration Interaction Methods,
    P. Tomasello, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 118, 5811-5820 (2003).
    DOI: 10.1063/1.1556072   
  151. Fine Theoretical Spectroscopy Using SAC-CI General-R Method: Outer- and Inner-Valence Ionization Spectra of N2O and HN3,
    M. Ehara, S. Yasuda, H. Nakatsuji,
    Z. Phys. Chem. 217, 161-176 (2003). (Prof. S. Peyerimhoff Issue)
    DOI: 10.1524/zpch.217.2.161.22615   
  152. Singularity-Free Analytical Energy Gradients for the SAC/SAC-CI Method: Coupled Perturbed Minimum Orbital-Deformation (CPMOD) Approach,
    K. Toyota, M. Ishida, M. Ehara, M. J. Frisch, H. Nakatsuji,
    Chem. Phys. Lett. 367, 730-736 (2003).
    DOI: 10.1016/S0009-2614(02)01629-9
  153. Excited and Ionized States of Aniline: Symmetry-Adapted Cluster-Configuration Interaction Theoretical Study,
    Y. Honda, M. Hada, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 117, 2045-2052 (2002).
    DOI: 10.1063/1.1487827   
  154. Peralkylated Tetrasilanes:  Conformational Dependence of the Photoelectron Spectrum,
    H. A. Forgarty, H. Tsuji, D. E. David, C.-H. Ottosson, M. Ehara, H. Nakatsuji, K. Tamao, J. Michl, 
    J. Phys. Chem. A 106, 2369-2373 (2002).
    DOI: 10.1021/jp013458b   
  155. Fine theoretical spectroscopy using symmetry adapted cluster-configuration interaction general-R method: Outer- and inner-valence ionization spectra of CS2 and OCS,
    M. Ehara, M. Ishida, H. Nakatsuji,
    J. Chem. Phys. 117, 3248-3255 (2002).
    DOI: 10.1063/1.1492798   
  156. Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basis,
    H. Nakatsuji, M. Ehara,
    J. Chem. Phys. 117, 9-12 (2002).
    DOI: 10.1063/1.1487830   
  157. Elimination of singularities in molecular orbital derivatives: minimum orbital-deformation (MOD) method,
    K. Toyota, M. Ehara, H. Nakatsuji,
    Chem. Phys. Lett. 356, 1-6 (2002).
    DOI: 10.1016/S0009-2614(02)00250-6
  158. Excited and Ionized States of p-Benzoquinone and Its Anion Radical:  SAC−CI Theoretical Study,
    Y. Honda, M. Hada, M. Ehara, H. Nakatsuji,
    J. Phys. Chem. A 106, 3838-3849 (2002).
    DOI: 10.1021/jp013166a   
  159. Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method,
    Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Downing, J. Michl, 
    Chem. Phys. Lett. 355, 219-225 (2002).
    DOI: 10.1016/S0009-2614(02)00125-2
  160. Excited states of Na and Al iso-electronic ions: Symmetry adapted cluster–configuration interaction study,
    A. K. Das, M. Ehara, H. Nakatsuji,
    Intern. J. Quantum Chem. 87, 81-88 (2002).
    DOI: 10.1002/qua.10037   
  161. Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems,
    M. Nakata, M. Ehara, H. Nakatsuji, 
    J. Chem. Phys. 116, 5432-5439 (2002).
    DOI: 10.1063/1.1453961   
  162. Electronic excitation spectra of Cl2O, ClOOCl, and F2O: A SAC-Cl study,
    P. Tomasello, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 116, 2425-2432 (2002).
    DOI: 10.1063/1.1433504   
  163. Outer- and inner-valence ionization spectra of NH3, PH3, and AsH3: symmetry-adapted cluster configuration interaction general-R study,
    M. Ishida, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 116, 1934-1943 (2002).
    DOI: 10.1063/1.1430738
  164. Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method,
    M. Ishida, K. Toyota, M. Ehara, H. Nakatsuji,
    Chem. Phys. Lett. 350, 351-358 (2001).
    DOI: 10.1016/S0009-2614(01)01306-9
  165. Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method,
    M. Ishida, K. Toyota, M. Ehara, H. Nakatsuji, 
    Chem. Phys. Lett. 347, 493-498 (2001).
    DOI: 10.1016/S0009-2614(01)00995-2
  166. Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm,
    M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, K. Fujisawa,
    J. Chem. Phys. 114, 8282-8292 (2001).
    DOI: 10.1063/1.1360199   
  167. Theoretical study on the outer- and inner-valence ionization spectra of H2O, H2S and H2Se using the SAC-Cl general-R method,
    M. Ehara, M. Ishida, H. Nakatsuji,
    J. Chem. Phys. 114, 8990-8999 (2001).
    DOI: 10.1063/1.1367372   
  168. Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method,
    J. Wan, M. Hada, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 114, 5117-5123 (2001).
    DOI: 10.1063/1.1351880   
  169. Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method,
    J. Wan, M. Hada, M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 114, 842-850 (2001).
    DOI: 10.1063/1.1332118   
  170. Excited states of Ne isoelectronic ions: SAC-CI study,
    A. K. Das, M. Ehara, and H. Nakatsuji,
    Eur. Phys. J. D 13, 195-200 (2001).
    DOI: 10.1007/s100530170266   
  171. Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster–configuration interaction method,
    J. Wan, J. Meller, M. Hada, M. Ehara, H. Nakatsuji, 
    J. Chem. Phys. 113, 7853-7866 (2000).
    DOI: 10.1063/1.1316034
  172. Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster–configuration interaction method,
    J. Wan, M. Ehara, M. Hada, H. Nakatsuji,
    J. Chem. Phys. 113, 5245-5252 (2000).
    DOI: 10.1063/1.1290004   
  173. Direct determination of second-order density matrix using density equation: Open-shell system and excited state,
    M. Nakata, M. Ehara, K. Yasuda, H. Nakatsuji, 
    J. Chem. Phys. 112, 8772-8778 (2000).
    DOI: 10.1063/1.481531   
  174. CASSCF study of bonding in NiCO and FeCO,
    X. Xu, X. Lu, N. Wang, Q. Zhang, M. Ehara, H. Nakatsuji,
    Intern. J. Quantum Chem. 72, 221-231 (1999).
    DOI: 10.1002/(SICI)1097-461X(1999)
  175. Direct determination of the density matrix using the density equation: Potential energy curves of HF, CH4, BH3, NH3, and H2O,
    M. Ehara, M. Nakata, H. Kou, K. Yasuda, H. Nakatsuji,
    Chem. Phys. Lett. 305, 483-488 (1999).
    DOI: 10.1016/S0009-2614(99)00385-1
  176. Theoretical studies of the potential energy surface and wavepacket dynamics of the Li3 system,
    M. Ehara, K. Yamashita,
    Theor. Chem. Acc. 102, 226-236 (1999). (Fukui Issue)
    DOI: 10.1007/s002140050493   
  177. Cluster modeling of metal oxides: case study of MgO and the CO/MgO adsorption system
    X. Xu, H. Nakatsuji, X. Lu, M. Ehara, Y. Cai, N. Q. Wang, Q. E. Zhang, 
    Theor. Chem. Acc. 102, 170-179 (1999). (Fukui Issue)
    DOI: 10.1007/s002140050488   
  178. SAC-CI general-R study of the ionization spectrum of HCl,
    M. Ehara, P. Tomasello, J. Hasegawa, H. Nakatsuji,
    Theor. Chem. Acc. 102, 161-164 (1999). (Fukui Issue)
    DOI: 10.1007/s002140050486   
  179. Heterolytic adsorption of H-2 on ZnO(10(1)over-bar-0) surface: An ab initio SPC cluster model study,
    X. Lu, X. Xu, N. Wang, Q. Zhang, M. Ehara, H. Nakatsuji, 
    J. Phys. Chem. 103, 2689-2695 (1999).
    DOI: 10.1021/jp981309w   
  180. Ionization spectrum of CO2 studied by the SAC-CI general-R method,
    M. Ehara, H. Nakatsuji, 
    Spectrochim. Acta. 55, 487-493 (1999).
    DOI: 10.1016/S1386-1425(98)00257-1
  181. SPC cluster modeling of metal oxides: ways of determining the values of point charges in the embedded cluster model,
    X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Wang, Q. Zhang, 
    Science in China (Series B). 41, 113-121 (1998).
    DOI: 10.1007/BF02877796
  182. Cluster modeling of metal oxides: the influence of the surrounding pointcharges on the embedded cluster
    X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Q. Wang, Q. E. Zhang, 
    Chem. Phys. Lett. 292, 282-288 (1998).
    DOI: 10.1016/S0009-2614(98)00687-3
  183. Cluster modeling of metal oxides: how to cut out a cluster?,
    X. Lu, X. Xu, N. Wang, Q. Zhang, M. Ehara, H. Nakatsuji,
    Chem. Phys. Lett. 291, 445-452 (1998).
    DOI: 10.1016/S0009-2614(98)00611-3
  184. New Aspects of the Photodissociation of Water in the First Absorption Band: How Strong is Excitation of the First Triplet State?,
    T. Schoder, R. Schinke, M. Ehara, K. Yamashita, 
    J. Chem. Phys. 109, 6641-6646 (1998).
    DOI:10.1063/1.477315
  185. Theoretical study on the ionized states of ethylene by the SAC-CI (general-R) method,
    J. Hasegawa, M. Ehara, H. Nakatsuji,
    Chem. Phys. 230, 23-30 (1998).
    DOI: 10.1016/S0301-0104(98)00064-0
  186. Outer- and inner-valence ionization spectra of N-2 and CO: SAC-CI (general-R) compared with full-CI spectra,
    M. Ehara, H. Nakatsuji,
    Chem. Phys. Lett. 282, 347-354 (1998).
    DOI: 10.1016/S0009-2614(97)01278-5
  187. Ionization spectra of XONO2 (X = F, Cl, Br, I) studied by the SAC-CI method,
    M. Ehara, Y. Ohtsuka, H. Nakatsuji,
    Chem. Phys. 226, 113-123 (1998).
    DOI: 10.1016/S0301-0104(97)00290-5
  188. Multiconfiguration time‐dependent Hartree (MCTDH) study on rotational and diffractive inelastic molecule‐surface scattering,
    M. Ehara, H.-D. Meyer, L. S. Cederbaum,
    J. Chem. Phys. 105, 8865-8877 (1996).
    DOI: 10.1063/1.472616   
  189. Collision induced absorption spectra and line broadening of CsRg system (Rg=Xe, Kr, Ar, Ne) studied by the symmetry adapted cluster‐configuration interaction (SAC‐Cl) method,
    M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 102, 6822-6830 (1995).
    DOI: 10.1063/1.469118   
  190. Symmetry adapted cluster‐configuration interaction study on the excited and ionized states of TiBr4 and TiI4,
    H. Nakatsuji, M. Ehara,
    J. Chem. Phys. 101, 7658-7671 (1994).
    DOI: 10.1063/1.468259   
  191. Hyperfine splitting constants studied by the symmetry adapted cluster‐configuration interaction method,
    H. Nakatsuji, M. Ehara, T. Momose,
    J. Chem. Phys. 100, 5821-5828 (1994).
    DOI: 10.1063/1.467145   
  192. Exponentially generated configuration interaction (EGCI) method applied to high‐spin multiplicity,
    M. Ehara, H. Nakatsuji,
    J. Chem. Phys. 99, 1952-1961 (1993).
    DOI: 10.1063/1.466201   
  193. Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity,
    H. Nakatsuji, M. Ehara,
    J. Chem. Phys. 98, 7179-7184 (1993).
    DOI: 10.1063/1.464709   
  194. Multiphoton ionization of Rb2 in the wavelength range 620-670 nm,
    H. Suemitsu, H. Kitaura, R. Yokoyama, M. Ehara, H. Nakatsuji, 
    J. Phys. B.: Atomic, Molecular and Optical Physics 25, 4507-4517 (1992).
    DOI: 10.1088/0953-4075/25/21/017
  195. Theoretical study on the excited and ionized states of titanium tetrachloride,
    H. Nakatsuji, M. Ehara, M. H. Palmer, M. F. Guest,
    J. Chem. Phys. 97, 2561-2570 (1992).
    DOI: 10.1063/1.463095   
  196. Collision-induced absorption spectra of CsXe system studied by SAC-CI theory,
    H. Nakatsuji, M. Ehara,
    Chem. Phys. Lett. 172, 261-264 (1990).
    DOI: 10.1016/0009-2614(90)85399-W

総説 (英文)

  1. Electronic Excitation of Molecules in Solution Calculated Using the SAC-CI Method in the Polarizable Continuum Model
    R. Fukuda, M. Ehara
    AIP Conf. Proc. (ICCMSE 2015) 1702, 090012 (2015).
    DOI: 10.1063/1.4938820
  2. Electronic Structure and Transition in the Far-Ultraviolet Region
    Y. Moriwasa, M. Ehara,
    Far and Deep Ultraviolet Spectroscopy -- Beyond Conventional Photonics, edited by Y. Ozaki, S. Kawata, pp. 29-54, (Springer, 2015).
    DOI: 10.1007/978-4-431-55549-0_3
  3. Electronic Structure and Optical Properties of Conjugated Molecules: SAC-CI Study,
    M. Ehara,Y. Lu, M. Promkatkaew, S. Hannongbua,
    AIP Conf. Proc. (ICCMSE 2009) 1504, 848-851 (2012).
    DOI: 10.1063/1.4771827
  4. Electronic Structure and Optical Properties of Conjugated Molecules: SAC-CI Study,
    M. Ehara, B. Saha, P. Poolmee, M. Promkatkaew, S. Hannongbua, Y. Lu, H. Nakatsuji,
    AIP Conf. Proc. (ICCMSE 2009) 1504, 279-290 (2012).
    DOI: 10.1063/1.4771722
  5. Development of SAC-CI general-R Method for Theoretical Fine Spectrosocpy,
    M. Ehara, H. Nakatsuji,
    in Recent Progress in Coupled Cluster Methods: Theory and Applications, edited by P. Carsky, J. Pittner, J. Paldus, pp. 79-112,(Springer, Berlin, Heidelberg, 2010).
  6. Photochemistry of Biological Chemosensors, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes,
    M. Ehara, H. Nakatsuji,
    AIP Conf. Proc. (WNM07) 995, 145-151 (2008).
  7. Photochemistry of Organic Light-Emitting Diode,
    M. Ehara, H. Nakatsuji,
    AIP Conf. Proc. (ICCMSE 2007) 963, 306-310 (2007).
  8. SAC-CI Method Applied to Molecular Spectroscopy, 
    M. Ehara, J. Hasegawa, H. Nakatsuji,
    in Theory and Applications of Computational Chemistry: The First 40 Years,
    pp. 1099-1141, edited by C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria, (Elsevier, Oxford, 2005).
  9. Density Matrix Variational Theory: Strength of Weinhold-Wilson Inequalities,
    M. Nakata, M. Ehara, and H. Nakatsuji, 
    in Fundamental World of Quantum Chemistry I,
    pp. 543-557 edited by E.J. Brandas and E. S. Kryachko (Kluwer Academic, Netherlands, 2003).
  10. SAC-CI General-R Method: Theory and Applications to the Multi-Electron Processes,
    M. Ehara, M. Ishida, K. Toyota, H. Nakatsuji, 
    in Reviews in Modern Chemistry, pp. 293-319, edited by K. D. Sen (World Scientific, Singapore, 2002).

総説 (和文)

  1. 複雑系の理論計算化学:Au/Pd合金クラスター触媒
    江原 正博、櫻井 英博
    「触媒研究における計算科学の利用」, 触媒, 59巻4号, 181-186, 2017.
  2. 計算化学
    江原 正博
    「触媒化学」第11.4章、田中庸裕,山下弘巳編, 講談社サイエンティフィク,東京, 2017.
  3. SAC-CI法
    福田 良一、江原 正博
    錯体化学会選書10 -金属錯体の量子・計算化学-, pp. 142-160 (三共出版, 2014)
  4. (特集) 元素戦略プロジェクト 触媒・電池材料グループが目指すもの
    田中庸裕,山田淳夫,江原正博, ぶんせき, 5月号, pp. 282-286 (分析学会, 2013)
  5. 高精度電子状態理論による光機能分子の物性化学
    江原正博, 福田良一, 未来材料, 2月号, pp. 15-22 (エヌ・ティー・エス, 2012)
  6. 高精度電子状態理論の開発と応用
    江原 正博, 化学と工業, 6月号, pp. 576-578 (日本化学会, 2008).
  7. 量子化学計算
    中辻 博, 江原 正博, 表面物性工学ハンドブック, pp. 51-54 (丸善, 2007).
  8. 励起分子の量子化学的研究
    中辻 博, 江原 正博, 有機合成化学研究所 講演集 第6集, pp. 115-129 (1992).

その他

  1. New Paint and a New Engine
    C.L. Brooks, M. Ehara, G. Frenking, P.R. Schreiner,
    J. Comp. Chem. 34, 1 (2013).
  2. 「ナノ統合シミュレーションソフトウェア」
    江原正博
    計算工学, 15(3) (2 pages) (日本計算工学会, 2010)
  3. 「理論化学は化学現象の本質を明らかにし、化学概念を構築する」
    江原 正博
    化学, 64, 20-20 (化学同人, 2009)
  4. Symmetry-Dependent Vibrational Excitation in K-shell Photoionization of CO and N2: Experiment and Theory,
    K. Ueda, M. Matsumoto, T. Hatamoto, X.J. Liu, T. Lischke, G. Prumper, T.Tanaka, M. Hoshino, C. Makochekanwa, M. Kitajima, H. Tanaka, J.R. Harries, Y. Tamenori, M. Ehara, K. Kuramoto, H. Nakatsuji,
    J. Electron Spectrosc. Relat. Pheonom. 156, LXVII-LXIX (2007).
  5. Vibrational Structure in C and O 1s photoionization of CO2 Molecule,
    T. Hatamoto, M. Matsumoto,X.J. Liu, K. Ueda, M. Hoshino, K. Nakagawa, T. Tanaka, H. Tanaka, M. Ehara, H. Nakatsuji,
    J. Electron Spectrosc. Relat. Pheonom. 156, LXXV-LXXV (2007).
  6. 「理論計算化学の潮流」, 
    中辻 博, 長谷川淳也, 江原 正博
    ノーベル賞と化学産業, 三洋化成ニュース, pp. 14-18 (2003).

プログラム・システム

  1. Gaussian 16,
    M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
  2. Gaussian 09,
    M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, 
    Gaussian, Inc., Wallingford CT, 2009.
  3. Gaussian 03,
    M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
    Gaussian, Inc., Pittsburgh PA, 2003.
  4. SAC/SAC-CI program system (SAC-CI96) for calculating ground, excited, ionized, and electron-attached states having singlet to septet spin multiplicities", 1996,
    H. Nakatsuji, M. Hada, M. Ehara, J. Hasegawa, T. Nakajima, H. Nakai, O. Kitao, K. Toyota,
    Computer Center of the Institute for Molecular Science, Okazaki, Japan.

国際会議の招待講演

  1. Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI
    M. Ehara
    The 8th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC), Munbai, India, December 15-17, 2017 (Invited Talk). (Scheduled)
  2. Theoretical Studies on Molecular Spectroscopy in FUV region
    M. Ehara
    The 2nd International Symposium on Quantum Chemistry at Kwansei Gakuin University, November 8, 2017 (Invited Talk). (Scheduled)
  3. TBA
    M. Ehara
    First Joint Symposium of IMS-NANOTEC, Bangkok, October 30, 2017 (Invited Talk). (Scheduled).
  4. Structure and Catalytic Activity of Nanocluster Catalysts
    M. Ehara
    The 21st International Annual Symposium on Computational Science and Engineering (ANSCSE21), Bangkok, August 3-5, 2017 (Keynote Lecture).
  5. Theoretical Chemistry for Complex Systems: Approach from Electronic Structure Theory
    M. Ehara
    Forum for Molecular Science, Xi'an Jaotong University, Xi'an, June 14-15, 2017 (Plenary Lecture).
  6. Supported Nanocluster Catalysts: Relevance of Interface Region
    M. Ehara
    Fudan Univ., Shanghai, China, April 26, 2017 (Invited Lecture).
  7. Element Strategy for Catalysts and Batteries
    M. Ehara
    Shanghai Univ., Shanghai, China, April 26, 2017 (Invited Lecture).
  8. Relevance of Interface Region in Supported Nanocluster Catalysts
    M. Ehara
    The 5th Modeling of Chemical and Biological Reactivity (MCBR-5), Chennai, India, February 18-21, 2017 (Invited Talk).
  9. Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI
    M. Ehara and T. Sommerfeld
    Recent Advances in Many-Electron Theory (RAMET) 2017, Goa, India, February 9-12, 2017 (Invited Talk).
  10. Recent Progress in PCM SAC-CI and CAP/SAC-CI
    M. Ehara
    The 15th Theoretical Chemistry Symposium (TCS), Hyderabad, India, December 14-17, 2016 (Invited Talk).
  11. Charge Transfer Excitations Studied by the SAC-CI Method
    M. Ehara
    Excited States in Complex Systems, Paris, France, November 21-23, 2016 (Plenary Talk).
  12. Element Strategy for Catalysts and Batteries
    M. Ehara
    Southeastern Louisiana Univ., USA,
    October 14, 2016 (Invited Lecture).
  13. Relevance of Interface Region in Supported Nanocluster Catalysts
    M. Ehara
    EMN Meeting on Computation and Theory Energy Materials Nanotechnology, Las Vegas, NV USA, October 10-14, 2016 (Invited Talk).
  14. Recent Progress in PCM SAC-CI and CAP/SAC-CI
    M. Ehara
    Theory and Applications of Computational Chemistry (TACC2016), Seattle, USA, August 28-September 2, 2016 (Invited Talk).
  15. Recent Progress in CAP/SAC-CI Method for Locating Resonance States
    M. Ehara and T. Sommerfeld
    ISTCP IX 2016 Conference, Grand Forks, North Dakota, USA, July 17-22, 2016 (Invited Talk).
  16. DFT Study on Nanocluster and Heterogeneous Catalysts
    M. Ehara
    International Symposium on Novel Chemistry and Engineering, VISTEC, Rayong, Thailand, June 30, 2016 (Invited Talk).
  17. Photocatalysis on Metal Oxides: DFT study
    M. Ehara
    Ninth International Congress for Innovation in Chemistry (PERCH-CIC Congress IX), Pattaya, Thailand, June 26-29, 2016 (Invited Talk).
  18. Theoretical Studies on the Bond Activation in Heterogeneous Catalysis
    M. Ehara,
    Pacifichem 2015, Interplay between Theory and Experiment in Catalytic Research (#277), Honolulu, U.S.A., December 16-17, 2015 (Introductory Talk).
  19. Solvent Effects in Excited States: PCM SAC-CI Study
    M. Ehara, R. Fukuda,
    Pacifichem 2015, Recent Progress in Molecular Theory for Excited-state Electronic Structure and Dynamics (#142), Honolulu, U.S.A.,
    December 15-17, 2015 (Invited Talk).
  20. Elements Strategy for Catalysts and Batteries
    M. Ehara,
    Sokendai Asian Winter School (AWS2015), Toki, Japan,
    December 2-5, 2015 (Lecture).
  21. Unique Bond Activations and Reactions on Heterogeneous Catalysts
    M. Ehara,
    ICIQ-FIFC Joint Symposium on “Theory and Computations of Complex Chemical Systems”, Taragona, Spain,
    November 25-27, 2015 (Invited Talk).
  22. High throughput computations of solvent effects using PCM SAC-CI approach.
    M. Ehara,
    Joint Spanish-Japanese Symposium: Computational Approaches for the Study of Chemical and Biological Systems, Madrid, Spain,
    November 23, 2015 (Invited Talk).
  23. Recent Developments and Applications of SAC-CI
    M. Ehara,
    Kwansei Gakuin International Symposium: "Frontiers of Quantum Chemistry", Hyogo, Japan,
    November 11, 2015 (Invited Talk).
  24. Recent Developments and Applications of SAC-CI
    M. Ehara,
    The 6th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry (JCS-2015)
    October 11-15, 2015 (Invited Talk).
  25. Recent Developments and Applications of SAC-CI
    M. Ehara,
    CECAM Workshop, Charge Transfer Modeling in Chemistry: New Methods and Solutions for a Long-standing Problem, Paris, France,
    April 7-10, 2015 (Invited Talk).
  26. Bond Activation on Supported Nanocluster Catalysts
    M. Ehara,
    Asian Academic Seminar 2015, Kolkata, India,
    March 6-10, 2015 (Invited Talk).
  27. Bond Activation Mechanism on Heterogeneous Nanocluster Catalysts
    M. Ehara ,
    The 4th Thailand International Nanotechnology Conference(NanoThailand2014), Bangkok, Thailand, November 26-28, 2014 (Invited Talk).
  28. Heterogeneous Nanocluster Catalysts
    M. Ehara ,
    The 19th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XIX), Tamsui, Taipei, November 11-17, 2014 (Invited Talk).
  29. Au and Au/Pd Nanocluster Catalysts
    M. Ehara,
    The 10th Congress of the World Association of Theoretical and Computational Chemists, Santiago, Chile, October 5-10, 2014 (Invited Talk).
  30. Unique Heterogeneous Catalysis with Metal Nanoclusters
    M.Ehara,
    University of Marburg, Marburg, Germany,
    June 18, 2014 (Seminar).
  31. Solvent Effects in Excited States: PCM-SAC-CI Study
    M. Ehara, R. Fukuda,
    The 14th conference BioInformatics in Torun, Poland,
    June 14-16,2014. (Invited Talk).
  32. Quantum Chemistry for Excited States I, Quantum Chemistry for Excited States II, Au and Au/Pd Nanocluster Catalysts
    M. Ehara,
    Winter School on Modeling Chemical and Biological Reactivity (MCBR), Indian Institute for Technology, Hyderabad, India,
    January 2-22, 2014 (Invited Three Lectures).
  33. Chemically Intuitive Indexes for Charge-Transfer Excitation
    M. Ehara,
    Pure and Applied Chemistry International Conference (PACCON) 2014, Khon Kaen,Thailand,
    January 8-10, 2014 (Invited Talk).
  34. Au and Au/Pd Nanocluster Catalysts
    M. Ehara,
    The 1st IMS-KU Workshop on Molecular Sciences towards Green Sustainability, Bangkok, Thailand,
    January 6-7, 2014 (Invited Talk).
  35. Some Recent Works on Excited States and Nanocluster Catalysts
    M. Ehara,
    Recent Advances in Correlation Problems, Kolkata, India,
    December 19-23, 2013 (Invited Talk).
  36. Quantum Chemistry for Excited States
    M. Ehara,
    SOKENDAI Asian Winter School Innovations and Challenges in Molecular Science From Basics to Cutting-edge Researches, Okazaki, Japan,
    December 11-13, 2013 (Invited Lecture).
  37. Au and Au/Pd Catalysis
    M. Ehara,
    Massey University, Auckland, New Zealand,
    November 22, 2013 (Lecture).
  38. Catalytic Reactions on Au and Au/Pd Nanoclusters
    M. Ehara,
    The 6th Asian Pacific Conference of Theoretical & Computational Chemistry, Gyeongju, Korea,
    July 10-13, 2013 (Invited Talk).
  39. Theoretical and Computational Chemistry for Photofunctional Molecules
    M. Ehara,
    International Congress for Innovation in Chemistry (PERCH-CIC Congress VIII), Pattaya, Thailand,
    May 5-8, 2013 (Invited Talk).
  40. Photochemistry by SAC-CI and TDDFT
    M. Ehara and R. Fukuda,
    TD-DFT Conference, Nantes,
    April 23-26, 2013(Plenary Talk).
  41. Theoretical and Computational Chemistry for Photofunctional Molecules and Nanocluster Catalysis
    M. Ehara,
    The 3rd ENSCP-IMS joint symposium, Okazaki, Japan,
    February 12-13, 2013 (Invited Talk).
  42. Recent Developments of SAC-CI and Its Applications to Molecular Spectroscopy
    M. Ehara,
    The 31st European Congress on Molecular Spectroscopy (EUCMOS), 
    August 26-31, 2012 (Plenary Talk).
  43. Recent Developments and Applications of SAC-CI
    M. Ehara,
    The 1st International Workshop on "Computer Simulations of Thermally Excited Molecules and Materials by First Principles", Nagoya, Japan,
    March 10-11, 2012 (Invited Talk).
  44. Recent Progress and Applications of SAC-CI
    M. Ehara,
    The 5th Asian Pacific Conference of Theoretical & Computational Chemistry, Rotorua, New Zealand,
    December 9-13, 2011 (Invited Talk).
  45. Theoretical Spectroscopy and Photophysical Chemistry by SAC-CI
    M. Ehara,
    Recent Advances in Many-electron Theory II - 2011, India
    December 1-4, 2011 (Invited Talk).
  46. Theoretical Spectroscopy and Photophysical Chemistry Based on Electronic Structure Theory
    M. Ehara,
    The 2nd ENSCP-IMS joint symposium, Paris, France,
    November 7-8, 2011 (Invited Talk).
  47. The SAC-CI Method: Theory and Applications
    M. Ehara,
    The 8th Thai Summer School of Computational Chemistry, Chiang Mai,
    September 24-27, 2011 (Lecturer).
  48. Theoertical Spectroscopy on Photo-functional Molecules with SAC-CI
    M. Ehara,
    4th Japan-Czech-Slovak Symposium, Prague, Czech
    May 18-20, 2011 (Invited Talk).
  49. Photophysical Chemistry and Theoretical Spectroscopy: Recent Progress in SAC-CI Approach
    M. Ehara,
    Southeastern Luisiana Univ., USA
    March 11, 2011 (Invited Lecture).
  50. Theoretical Fine Spectroscopy and Photophysical Chemistry with the SAC-CI Method
    M. Ehara,
    Pacifichem 2010 Congress; Symposium for "Computational Quantum Chemistry: Theory and Interactions with Experiment", Hawaii, USA
    December 15-20, 2010 (Invited Talk).
  51. Photochemistry of Functional Molecules Studied by the SAC-CI Method
    M. Ehara,
    Pacifichem 2010 Congress; Symposium for "Molecular Theory for Real Systems and Chemical Reactions", Hawaii, USA
    December 15-20, 2010 (Invited Talk).
  52. Photophisical Chemistry based on the SAC-CI Method
    M. Ehara,
    The 1st Chlalongkorn - Institute for Molecular Science Joint Symposium, Bangkok, Thailand,
    October 20-21, 2010 (Lecture).
  53. Theoretical Spectroscopy of Core-Electron Processes and Solvent Effect in Excited States
    M. Ehara,
    The 15th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XV), Cambridge, England,
    August 31- September 5, 2010 (Invited Talk).
  54. Photochemistry of Functional Conjugated Molecules Studied by the SAC-CI Method
    M. Ehara,
    Kolkata Univ., India,
    April 9, 2010 (Invited Lecture).
  55. Photochemistry of Functional Conjugated Molecules Studied by the SAC-CI Method
    M. Ehara,
    Pure and Applied Chemistry International Conference 2010, Ubon Ratchathani, Thailand,
    January 21-23, 2010 (Invited Talk).
  56. Theoretical Fine Spectroscopy and Photo-physical Chemistry
    M. Ehara,
    International Symposium on "Molecular Theory for Real Systems", Kyoto, Japan,
    January 7-9, 2010 (Invited Talk).
  57. Theoretical Spectroscopy for Single and Double Core-Hole Ionization
    M. Ehara,
    Recent Advances in Many-Electron Theories, Shankarpur, India,
    January 5-7, 2010 (Invited Talk).
  58. Theoretical Fine Spectroscopy for Valence to Core-electron Chemsitry and Dynamics
    M. Ehara,
    The 4th Asian Pacific Conference of Theoretical & Computational Chemistry, Port Dickson, Malaysia,
    December 21-23, 2009 (Plenary Talk, 2009 Pople Medal).
  59. Core-excitation Induced Isomerization: Theoretical Consideration
    M. Ehara,
    Mini-symposium on Ultrafast Electron Dynamics, Sendai, Japan,
    October 15, 2009 (Invited Talk).
  60. Electronic Structure and Optical Properties of Conjugated Molecules: SAC-CI Study
    M. Ehara,
    International Conference of Computational Methods in Sciences and Engineering 2009, Rhodes, Greece,
    September 29-October 4, 2009 (Keynote Lecture).
  61. High-precision Theoretical Spectroscopy for Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes
    M. Ehara,
    The 14th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XVI), Madrid, Spain, 
    September 13-19, 2009 (Invited Talk).
  62. Core-level Theoretical Fine Spectroscopy
    M. Ehara,
    The 3-rd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry, Bratislava, Slovakia, 
    September 9-12, 2009 (Invited Talk).
  63. High-precision Ab initio Core-level Spectroscopy
    M. Ehara,
    XXVI ICPEAC International Conference, Kalamazoo, Michigan,
    July 22-28, 2009 (Invited Talk).
  64. Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes
    M. Ehara,
    13th Annual Symposium on Computational Science and Engineering, (ANSCSE13), Bangkok, Thailand, March 25-27, 2009 (Invited Talk).
  65. Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes
    M. Ehara,
    The 13th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XIII), Lansing, Michigan, 
    July 6-12, 2008 (Invited Talk).
  66. Theoretical spectroscopy of the inner-shell electronic processes: SAC-CI study
    M. Ehara,
    The International Workshop on Photoionization (IWP) 2008, Uppsala, Sweden, 
    June 15-19, 2008 (Invited Talk).
  67. Theoretical Spectroscopy of Photo-functional Materials, Photo-Biological Materials, and Inner-shell Electronic Processes
    M. Ehara,
    The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry, Kyoto, Japan, 
    December 7-9, 2007 (Invited Talk).
  68. Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes,
    M. Ehara,
    Workshop on Nuclei and Mesoscopic Physics, Michigan, USA.,
    October 19-22, 2007 (Invited Talk).
  69. Photochemistry of Organic Light-Emitting Diodes
    M. Ehara,
    International Conference of Computational Methods in Sciences and Engineering 2007 - Multi-scale Simulations for Materials and Life Sciences -, Corfu, Greece,
    September 25-30, 2007 (Invited Talk).
  70. Theoretical Spectroscopy of Inner-shell Electronic Processes
    M. Ehara, H. Nakatsuji,
    International Symposium on Spectroscopy, Reaction Dynamics and Manipulation of Atoms and Molecules, Sendai, Japan,
    February 26-27, 2007 (Invited Talk).
  71. Theoretical Spectroscopy of Inner-shell Electronic Processes, Photo-Functional Materials, and Photo-Biological Materials 
    M. Ehara,
    Recent Trends in Many-Body Methods for Electronic Structure and Properties of Atoms and Molecules, Orissa, India,
    January 11-13, 2007 (Invited Talk).
  72. Photochemistry of Organic Light Emitting Diode and Fluorescent Probe 
    M. Ehara, H. Nakatsuji,
    International Congress on Structure & Dynamics: from Micro to Macro, Calcutta, India,
    December 14-16, 2006 (Invited Talk).
  73. Theoretical Fine Spectroscopy: Challenge to Experiment
    M. Ehara,
    XII-th International Congress of Quantum Chemistry, Kyoto, Japan,
    May 21-26, 2006 (Invited Talk).
  74. Theoretical Fine Spectroscopy: Vibrational Spectra and Excited-State Structure
    M. Ehara,
    1st Czech-Japan Theoretical Chemistry Symposium, Praha, Czech,
    Sep. 14-16, 2005 (Invited Talk).
  75. Theoretical Fine Spectroscopy: Inner-shell Electronic Processes and Vibrational Spectra
    M. Ehara,
    International Symposium on Analysis and Control of Molecular Quantum Processes, Sendai, Japan,
    July 12, 2005 (Invited Talk).
  76. Theoretical Fine Spectroscopy: Challenge to Experiment
    M. Ehara, H. Nakatsuji,
    Memorial Symposium on Molecular Informatics, Modeling, and Simulation (MS MI MS 2004), St. John's, Newfoundland, Canada,
    June 23-26, 2004 (Invited Talk).
  77. Theoretical Fine Spectroscopy: Challenge to Experiment
    M. Ehara,
    1st Asian Pacific Conference on Theoretical & Computational Chemistry (APCTCC), Okazaki, Japan,
    May 12-15, 2004 (Invited Talk).
  78. Fine Theoretical Spectroscopy with SAC-CI Method
    M. Ehara, H. Nakatsuji,
    Theory and Applications of Computational Chemistry, Gyeongju, Korea,
    Feb. 15-20, 2004. (Contributed Talk)

国内会議の招待講演

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    江原正博
    分子科学討論会, 仙台, 9月15-18日, 2017
  2. 紫外・遠紫外領域に観測される電子状態と分子間相互作用の理論的解析
    江原正博
    日本分光学会遠紫外分光部会 第2回講演会「拓かれる紫外・遠紫外分光法の研究領域」, 東京, 1月7日, 2017
  3. 触媒・電池元素戦略における理論研究のアプローチ
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    CSJ化学フェスタ「触媒・電池の創造戦略~実験と理論計算科学のインタープレイ!」, 東京, 11月14-16日, 2016
  4. 非対称金属配位場を有する超分子系に関する理論研究
    江原正博
    日本化学会「配位アシンメトリー:非対称分子設計と異方集積化に基づく新物質科学」, 京都, 3月24-27日, 2016.
  5. 非対称配位場をもつ金属錯体の光学物性と触媒活性:理論計算化学からのアプローチ
    江原正博
    分子研研究会「金属錯体の非対称配位圏設計と異方集積化が拓く新物質創成科学」, 岡崎, 3月5-6日, 2016.
  6. 金属微粒子触媒の理論計算化学
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    コンピュータ化学部会第95回例会, 大阪, 1月29日, 2016
  7. 担持金属クラスターの触媒作用に関する理論解析
    江原正博
    触媒討論会「界面分子変換」(依頼講演), 三重, 9月16-18日, 2015.
  8. 不均一系触媒の理論計算科学
    江原正博
    スーパーコンピュータワークショップFY 2015, 岡崎, 9月7-8日, 2015
  9. 金属微粒子触媒の理論化学
    江原正博
    シンポジウム「革新的量子化学の展開」, 京都, 5月9日, 2015.
  10. 触媒・電池元素戦略研究拠点における実験と理論の協力強化に向けて
    江原正博
    計算分子科学研究拠点(TCCI)  第4回産学連携シンポジウム, 東京, 1月23日, 2015.
  11. バッテリー開発における理論科学の挑戦
    江原正博
    ソニー厚木テクノロジーセンター:セミナー, 神奈川, 10月31日, 2014.
  12. 理論計算化学による微粒子担持触媒へのアプローチ
    江原正博
    第1回元素戦略に基づいた触媒設計シンポジウム, 東京, 2月14日, 2014.
  13. SAC-CI法の最近の展開
    江原正博
    シンポジウム「量子化学を原点とする未来科学創造に向けて」, 京都, 2月11日, 2014.
  14. 理論計算化学による光機能分子の光物性~SAC-CI法による研究~
    江原正博
    先端化学・材料技術部会コンピューターケミストリ分科会講演会, 東京, 6月14日, 2013.
  15. 理論計算によるルミネッセンスの化学
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    日本化学会第93春季年会「64-ルミネッセンス化学アンサンブル:多彩な発光機能の基礎と実用展開」特別企画講演
    滋賀, 2013年3月22-25日, 2013
  16. 理論計算科学による光機能分子と微粒子触媒の研究
    江原正博
    2012年度放射光連携研究ワークショップ, 東京, 2月14日, 2013.
  17. AuおよびAu/Pdクラスターによる多彩な触媒反応の反応経路
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    シンポジウム「化学反応経路探索のニューフロンティア2012」, 東京, 9月22-23日, 2012.
  18. 理論・計算科学による元素戦略
    江原正博
    分子科学シンポジウム, 東京, 6月9日, 2012.
  19. 精密理論による光物性化学と分子分光
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    集中講義「物質科学工学特別講義」, 福岡, 10月24日, 2011.
  20. 次世代の理論分子分光を目指して
    江原正博
    シンポジウム-分子科学の未来に向けて-, 仙台, 3月7日, 2009.
  21. 高精度電子状態理論の開発と応用-理論精密分光と光物性科学への展開
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    第6回京都大学福井謙一記念研究センターシンポジウム, 京都, 12月2日, 2008.
  22. 理論精密分光:光機能分子から内殻電子過程まで
    江原正博
    集中講義「理論化学特論」, 金沢, 1月29日, 2008.
  23. 高精度励起状態理論の開発と応用
    江原正博,
    特定領域研究「実在系の分子理論」A01班勉強会, 特別講義, 福岡, 11月23-24日,2007.
  24. 理論精密分光:励起状態の構造緩和とダイナミクス
    江原正博,
    分子科学コロキウム,仙台, 2月28日, 2007.
  25. SAC-CI法による精密理論スペクトロスコピー
    江原正博,
    分子構造総合討論会2003, 京都, 9月24-27日, 2003.
  26. 精密なスペクトロスコピー: SAC-CI general-R法の展開
    江原正博,
    高精度大規模理論計算が開く新しい分子科学, 岡崎, 11月29-12月1日, 2002

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