Publications

Updated in Aug, 2017

Original Articles

  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. in press.
    DOI: 10.1246/cl.170569.
  5. Diels-Alder Cycloaddition of Cyclopentadiene and C60 under 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 Nanoclusters (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 Surface: 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 Ni-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. Multi-step 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 Potential 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, Counter Anion, 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 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 rNHC Ru Complex
    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 SolutionUsing 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(PPh3)2Cl 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 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.14035
  50. Metal-porphyrin: a Potential Catalyst for N2O Direct Decomposition by TheoreticalReaction 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/es405767
  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.2014.05.01
  52. Cooperative H2 Activation at Ag Cluster/θ-Al2O3 Dual Perimeter Sites: A DFT Study
    P. Hirunsit, K. Shimizu, R. Fukuda, S. Namuangruk, Y. Morikawa, M. Ehara,
    J. Phys. Chem. C. 118, 7996-8006 (2014).
    DOI: 10.1021/jp500079
  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/C3RA47826
  54. Electronic Excitation Spectra of Molecules in Solution Calculated Using the SAC-CI Method in the Polarizable Continuum Model with Perturbative Approach,
    R. Fukuda, M. Ehara, R. Cammi,
    J.Chem. Phys.140, 064114-1-15 (2014).
    DOI: 10.1063/1.486475
  55. Photophysical Properties and Photochemistry of the Substituted Cinnamates and Cinnamic Acidsfor UVB Blocking Function: Effect of Hydroxy, Nitro, and Fluoro Substitutionsat ortho-, meta- and para-Position,
    M. Promkatkaew, S. Suramitr, T. Karpkird, S. Wanichweacharungrang, M. Ehara, S.Hannongbua,
    Photochem. Photobiol. Sci. 13, 583-594 (2014).
    DOI: 10.1039/C3PP50319
  56. Iodine 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: 10.1063/1.482438
  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/jp403096
  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/C3CP52636
  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:10.1063/1.481827
  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.2342
  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: 10.1088/0953-4075/46/16/16401
  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/om400157
  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.2012031
  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.2416
  69. Mechanism of the aerobic oxidation of methanol to formic acid on Au-8(-): 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.2405
  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.2410
  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/ct300439
  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/ja309606
  73. D-D-pi-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/jp304489
  74. 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
  75. Elucidating Electronic Transitions from sigma 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/jp307634
  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: 10.1063/1.475907
  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.2012.09.06
  78. Electronic excitations of C-60 fullerene calculated using the ab initio cluster expansion method,
    R. Fukuda, M. Ehara,
    J. Chem. Phys. 137, 134304-1-7 (2012).
    DOI: 10.1063/1.475706
  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 (CN)-N-boolean AND and (NC)-C-boolean AND 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/ic300354
  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:
    10.1063/1.369296
  84. Density Functional Study of Manganese Complexes: Protonation Effects on Geometries and Magnetism,
    S. Yamanaka, et al.
    Progress in Theoretical Chemistry and Physics, 26, 461-473 (2012).
    DOI: 10.1007/978-94-007-5297-9_2
  85. Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?,
    S. Yamanaka, et al.,
    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.2012.01.00
  87. Double core-hole correlation satellite spectra of N-2 and CO molecules ,
    M. Tashiro, K. Ueda, M. Ehara,
    Chem. Phys. Lett. 521, 45-51 (2012). 
    DOI:
    10.1016/j.cplett.2011.11.06
  88. Aerobic oxidation of methanol to formic acid on Au-20(-): 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/c2cp23446
  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.2011.05.12
  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-
  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.2011.04.01
  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:10.1088/1742-6596/288/1/01202
  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 of the solvent effect on the 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 hole electron 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 eta(5)-cyclopentadienyl cobalt dicarbonyl studied by 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:10.1088/1742-6596/235/1/01202
  109. The effect of vibrational motion on the dynamics of shape resonant photoionization of BF3 leading to the E(2)A(1)' 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 alpha,omega-diphenylpolyenes 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:10.1088/1742-6596/194/1/01200
  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-
  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_
  115. Low-lying valence excited states of CNC, C2N, N-3, 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 effects in K-shell ionizations: SAC-CI general-R study based on the DK2 Hamiltonian ,
    M. Ehara, K. Kuramoto, H. Nakatsuji,
    Chem. Phys., 356, 195-198 (2009). (Prof. W. Kutzelnigg Issue)
    DOI:
    10.1016/j.chemphys.2008.10.02
  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/cccc2008077
  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/om070110
  122. Vibration-induced suppression of valence-Rydberg mixing in the O 1snsσ 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

Reviews (in English)

  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,
    in AIP (American Institute of Physics) Conference Proceedings 995, Proceedings of the Workshop on Nuclei and Mesoscopic Physics (WNMP07), 145-151 (2008).

Reviews (in Japanese)

  1. Computational Materials Chemistry for Photofunctional Molecules Based on the Highly Accurate Electronic Structure Theory
    M. Ehara, R. Fukuda,
    Expected Materials for the Future, 12(2), pp. 15-22, (NTS, 2012).
  2. Development and Applications of Highly Accurate Electronic Structure Theory for Molecular Excited States
    M. Ehara,
    Chemstry and Inductry, June, pp. 576-578 (The Chemical Society of Japan, 2008).

Others

  1. New Paint and a New Engine
    C.L. Brooks, M. Ehara, G. Frenking, P.R. Schreiner
    J. Comp. Chem. 34, 1 (2013).
  2. Next-generation Integrated Nano-science Software
    M. Ehara,
    Computational Engineering, 15 (2 pages) (2010).
  3. Clarifying the Essence of Chemical Phenomina by Theoretical Chemistry and Constructing the Chemical Concept
    M. Ehara,
    Chemstry, 64, 20 (2009).

Program Systems

  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.

Invited Talks (International)

  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 StatesI
    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).

Invited Talks (Domestic, in Japanese)

  1. "Chemistry of Luminescence based on Theory and Computations"
    M. Ehara,
    BCSJ 93th Annual Meeting, "64-Luminescence Chemistry Ensemble", Shiga,
    March 22-25, 2013 (Invited Talk).
  2. "Mechanism of Varieties of Catalytic Reactions on Au and Au/Pd clusters"
    M. Ehara,
    Symposium: New Frontier of Exploring Chemical Reaction Path, Tokyo,
    September 22-23, 2012 (Invited Talk).
  3. "Element Strategy by Theoretical and Comutational Science"
    M. Ehara,
    Molecular Science Society Symposium
    June 9, 2012 (Invited Talk).
  4. "Photo-Physical Chemistry and Molecular Spectroscopy by Accurate Electronic Structure Theory"
    M. Ehara,
    Intensive Lecture Course "Material Science Engineering"
    October 24, 2011 (Invited Talk).
  5. "Exploring Next-generation Theoretical Molecular Spectroscopy"
    M. Ehara,
    Symposium - Toward Future of Molecular Science -
    March 7, 2009 (Invited Talk).
  6. "Development and Applications of Highly Accurate Electronic Structure Theory - Theoretical Fine Spectroscopy and Photo-Electronic Processes",
    M. Ehara,
    The 6th Fukui Institute for Fundamental Chemistry Symposium, Kyoto, 
    December 2, 2008 (Invited Talk).
  7. "Theoretical Fine Spectroscopy: from Photo-functional Molecules to Inner-shell Electronic Processes",
    M. Ehara,
    "Lecture of Theoretical Chemistry", Kanazawa, 
    January 29, 2008 (Invited Lecture).

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