Masahiro Ehara - Publications

Affiliations: 
Institute for Molecular Science 

193 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Davis JU, Phung QM, Yanai T, Ehara M, Sommerfeld T. Lifetimes of Be and Mg Cluster Dianions. The Journal of Physical Chemistry. A. 125: 3579-3588. PMID 33904746 DOI: 10.1021/acs.jpca.1c00770  0.348
2020 Nag P, Čurík R, Tarana M, Polášek M, Ehara M, Sommerfeld T, Fedor J. Resonant states in cyanogen NCCN. Physical Chemistry Chemical Physics : Pccp. PMID 33025990 DOI: 10.1039/D0Cp03333B  0.412
2020 Zhao Y, Yuan K, Han YB, Li MY, Ehara M, Zhao X. Theoretical Insight into Thermodynamically Optimal U@C: Three-Electron Transfer Rather Than Four-Electron Transfer. Inorganic Chemistry. PMID 32805996 DOI: 10.1021/Acs.Inorgchem.0C01756  0.332
2020 Phung QM, Komori Y, Yanai T, Sommerfeld T, Ehara M. Combination of a Voronoi-Type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications Journal of Chemical Theory and Computation. 16: 2606-2616. PMID 32105477 DOI: 10.1021/Acs.Jctc.9B01032  0.384
2020 Sartyoungkul S, Ehara M, Sakurai H. Time-Dependent Density Functional Theory Investigation of Excited State Intramolecular Proton Transfer in Tris(2-hydroxyphenyl)triazasumanene. Journal of Physical Chemistry A. 124: 1227-1234. PMID 31977215 DOI: 10.1021/Acs.Jpca.9B10340  0.365
2020 Li M, Zhao Y, Han Y, Yuan K, Zhang K, Chen Y, Ehara M, Nagase S, Zhao X. Covalent interactions depend on the distances between metals and fullerenes for thermodynamically stable M@C78 (M = La, Ce, and Sm) Inorganic Chemistry Frontiers. 7: 2538-2547. DOI: 10.1039/D0Qi00428F  0.31
2020 Sadhukhan T, Junkaew A, Zhao P, Miura H, Shishido T, Ehara M. Importance of the Pd and Surrounding Sites in Hydrosilylation of Internal Alkynes by Palladium–Gold Alloy Catalyst Organometallics. 39: 528-537. DOI: 10.1021/Acs.Organomet.9B00745  0.671
2020 Promkatkaew M, Suramitr S, Karpkird T, Ehara M, Hannongbua S. DFT/TD-DFT investigation on the photoinduced electron transfer of diruthenium and viologen complexes Journal of Luminescence. 222: 117121. DOI: 10.1016/J.Jlumin.2020.117121  0.442
2019 Zhao YX, Li MY, Xiong YM, Rahmani S, Yuan K, Zhao RS, Ehara M, Nagase S, Zhao X. Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc X@C (X = C, N, and O). Journal of Computational Chemistry. PMID 31433074 DOI: 10.1002/Jcc.26049  0.323
2019 Zhao YX, Yuan K, Li MY, Ehara M, Zhao X. In-Depth Theoretical Probe into Novel Mixed-Metal Uranium-Based Endohedral Clusterfullerenes ScUX@(31924)-C (X = C, N). Inorganic Chemistry. PMID 31385498 DOI: 10.1021/Acs.Inorgchem.9B00996  0.359
2019 Takagi N, Ishimura K, Fukuda R, Ehara M, Sakaki S. Reaction Behavior of the NO Molecule on the Surface of an M Particle (M = Ru, Rh, Pd, and Ag; = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element. The Journal of Physical Chemistry. A. PMID 31313931 DOI: 10.1021/Acs.Jpca.9B04069  0.343
2019 Hu S, Zhao P, Shen W, Yu P, Huang W, Ehara M, Xie Y, Akasaka T, Lu X. Crystallographic characterization of ErN@C (2n = 80, 82, 84, 88): the importance of a planar ErN cluster. Nanoscale. PMID 31276150 DOI: 10.1039/C9Nr04330F  0.332
2019 Kinoshita SN, Inokuchi Y, Onitsuka Y, Kohguchi H, Akai N, Shiraogawa T, Ehara M, Yamazaki K, Harabuchi Y, Maeda S, Ebata T. The direct observation of the doorway nπ* state of methylcinnamate and hydrogen-bonding effects on the photochemistry of cinnamate-based sunscreens. Physical Chemistry Chemical Physics : Pccp. PMID 31259349 DOI: 10.1039/C9Cp02914A  0.426
2019 Shiraogawa T, Candel G, Fukuda R, Ciofini I, Adamo C, Okamoto A, Ehara M. Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study. Journal of Computational Chemistry. 40: 127-134. PMID 30144120 DOI: 10.1002/Jcc.25553  0.376
2019 Takagi N, Fukuda R, Ehara M, Sakaki S. Electronic Structure and Stability of Binary Metal Cluster with Core-Shell Structure: Theoretical Approach Journal of Computer Chemistry, Japan. 18: 38-48. DOI: 10.2477/Jccj.2018-0043  0.306
2019 Maeda Y, Kuroda K, Tambo H, Murakoshi H, Konno Y, Yamada M, Zhao P, Zhao X, Nagase S, Ehara M. Influence of local strain caused by cycloaddition on the band gap control of functionalized single-walled carbon nanotubes Rsc Advances. 9: 13998-14003. DOI: 10.1039/C9Ra02183C  0.305
2018 Hirunsit P, Toyao T, Hakim Siddiki SMA, Shimizu KI, Ehara M. Origin of Nb2O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of Hard Base. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30109916 DOI: 10.1002/Cphc.201800723  0.327
2018 Kinoshita SN, Miyazaki Y, Sumida M, Onitsuka Y, Kohguchi H, Inokuchi Y, Akai N, Shiraogawa T, Ehara M, Yamazaki K, Harabuchi Y, Maeda S, Taketsugu T, Ebata T. Different photoisomerization routes found in the structural isomers of hydroxy methylcinnamate. Physical Chemistry Chemical Physics : Pccp. PMID 29693100 DOI: 10.1039/C8Cp00414E  0.435
2018 Zhao P, Zhao X, Ehara M. Theoretical Insights into Monometallofullerene Th@C: Strong Covalent Interaction between Thorium and the Carbon Cage. Inorganic Chemistry. PMID 29481070 DOI: 10.1021/Acs.Inorgchem.7B03114  0.302
2018 Sommerfeld T, Melugin JB, Ehara M. Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water. Journal of Physical Chemistry A. 122: 2580-2586. PMID 29451793 DOI: 10.1021/Acs.Jpca.7B12669  0.439
2018 Shiraogawa T, Ehara M, Jurinovich S, Cupellini L, Mennucci B. Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems. Journal of Computational Chemistry. PMID 29384204 DOI: 10.1002/Jcc.25169  0.38
2017 Takagi K, Ito K, Yamada Y, Nakashima T, Fukuda R, Ehara M, Masu H. Synthesis and optical properties of ESIPT-active π-conjugated benzimidazole compounds: Influence of structure rigidification by ring fusion. The Journal of Organic Chemistry. PMID 29090911 DOI: 10.1021/Acs.Joc.7B01967  0.317
2017 Sommerfeld T, Melugin JB, Hamal P, Ehara M. Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis. Journal of Chemical Theory and Computation. 13: 2550-2560. PMID 28426206 DOI: 10.1021/Acs.Jctc.6B01228  0.366
2017 Savarese M, Raucci U, Fukuda R, Adamo C, Ehara M, Rega N, Ciofini I. 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. Journal of Computational Chemistry. 38: 1084-1092. PMID 28409849 DOI: 10.1002/Jcc.24780  0.461
2017 Yang T, Ehara M. Probing the electronic structures of Con (n = 1-5) clusters on γ-Al2O3 surfaces using first-principles calculations. Physical Chemistry Chemical Physics : Pccp. PMID 28094369 DOI: 10.1039/C6Cp06785A  0.344
2017 Zhao R, Yuan K, Zhao S, Ehara M, Nagase S, Poblet JM, Zhao X. Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70 The Journal of Physical Chemistry C. 121: 20481-20488. DOI: 10.1021/Acs.Jpcc.7B06111  0.361
2017 Takagi N, Ishimura K, Matsui M, Fukuda R, Ehara M, Sakaki S. 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 Journal of Physical Chemistry C. 121: 10514-10528. DOI: 10.1021/Acs.Jpcc.6B13086  0.312
2017 Fukuda R, Takagi N, Sakaki S, Ehara M. Structures of Bimetallic Copper–Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation Journal of Physical Chemistry C. 121: 300-307. DOI: 10.1021/Acs.Jpcc.6B09280  0.301
2017 Ehara M, Kanazawa Y, Sommerfeld T. Low-lying π∗ resonances associated with cyano groups: A CAP/SAC-CI study Chemical Physics. 482: 169-177. DOI: 10.1016/J.Chemphys.2016.09.033  0.439
2017 Bobuatong K, Sakurai H, Ehara M. Intramolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study Chemcatchem. 9: 4490-4500. DOI: 10.1002/Cctc.201700839  0.311
2016 Yamazaki K, Miyazaki Y, Harabuchi Y, Taketsugu T, Maeda S, Inokuchi Y, Kinoshita SN, Sumida M, Onitsuka Y, Kohguchi H, Ehara M, Ebata T. Multi-Step Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens. The Journal of Physical Chemistry Letters. PMID 27657500 DOI: 10.1021/Acs.Jpclett.6B01643  0.389
2016 Kanazawa Y, Tsuji H, Ehara M, Fukuda R, Casher DL, Tamao K, Nakatsuji H, Michl J. Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27324741 DOI: 10.1002/Cphc.201600633  0.589
2016 Kanazawa Y, Ehara M, Sommerfeld T. Low-Lying π* Resonances of Standard and Rare DNA and RNA Bases Studied by the Projected CAP/SAC-CI Method. Journal of Physical Chemistry A. 120: 1545-1553. PMID 26878328 DOI: 10.1021/Acs.Jpca.5B12190  0.426
2016 Ehara M, Fukuda R, Sommerfeld T. Projected CAP/SAC-CI method with smooth Voronoi potential for calculating resonance states. Journal of Computational Chemistry. 37: 242-249. PMID 26194084 DOI: 10.1002/Jcc.24010  0.437
2016 Morisawa Y, Tachibana S, Ehara M, Ozaki Y. Study of electronic transitions by using attenuated total reflectance spectroscopy in the far-UV region Proceedings of Spie. 9926: 992604. DOI: 10.1117/12.2238790  0.377
2016 Guan W, Zhao P, Li Q, Nagase S, Ehara M, Zhao X. Sc3N@Cs(39715)–C82: a missing isomer linked to Sc3N@C2v(39718)–C82 by a single step Stone–Wales transformation Rsc Advances. 6: 75588-75593. DOI: 10.1039/C6Ra12774F  0.341
2016 Zhao R, Guo Y, Zhao P, Ehara M, Nagase S, Zhao X. Warning to Theoretical Structure Elucidation of Endohedral Metallofullerenes Journal of Physical Chemistry C. 120: 1275-1283. DOI: 10.1021/Acs.Jpcc.5B09403  0.353
2016 Fukuda R, Ehara M. Electronic excitation and ionization behavior of N-hydroxypyridine-2(1H)-thione and its deprotonated anion in a polarizable medium studied using quantum chemical computations Theoretical Chemistry Accounts. 135: 105. DOI: 10.1007/S00214-016-1870-4  0.396
2016 Gurtu S, Rai S, Ehara M, Priyakumar UD. Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study Theoretical Chemistry Accounts. 135: 93. DOI: 10.1007/S00214-016-1852-6  0.386
2016 Namuangruk S, Jungsuttiwong S, Kungwan N, Promarak V, Sudyoadsuk T, Jansang B, Ehara M. Coumarin-based donor–π–acceptor organic dyes for a dye-sensitized solar cell: photophysical properties and electron injection mechanism Theoretical Chemistry Accounts. 135: 1-13. DOI: 10.1007/S00214-015-1769-5  0.387
2015 Fukuda R, Ehara M, Cammi R. 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. Journal of Chemical Theory and Computation. 11: 2063-76. PMID 26574410 DOI: 10.1021/Ct5011517  0.446
2015 Sommerfeld T, Ehara M. Complex absorbing potentials with Voronoi isosurfaces wrapping perfectly around molecules. Journal of Chemical Theory and Computation. 11: 4627-4633. PMID 26574253 DOI: 10.1021/Acs.Jctc.5B00465  0.412
2015 Rai S, Ehara M, Priyakumar UD. Nucleobases tagged to gold nanoclusters cause a mechanistic crossover in the oxidation of CO Physical Chemistry Chemical Physics. 17: 24275-24281. PMID 26325516 DOI: 10.1039/C5Cp04273A  0.317
2015 Karanjit S, Ehara M, Sakurai H. Mechanism of the Aerobic Homocoupling of Phenylboronic Acid on Au20 (-) : A DFT Study. Chemistry, An Asian Journal. 10: 2397-403. PMID 26103590 DOI: 10.1002/Asia.201500535  0.325
2015 Takagi K, Kusafuka K, Ito Y, Yamauchi K, Ito K, Fukuda R, Ehara M. Synthesis and Optical Properties of Imidazole- and Benzimidazole-Based Fused π-Conjugated Compounds: Influence of Substituent, Counteranion, and π-Conjugated System. The Journal of Organic Chemistry. 80: 7172-83. PMID 26102427 DOI: 10.1021/Acs.Joc.5B01028  0.349
2015 Takagi N, Ishimura K, Matsui M, Fukuda R, Matsui T, Nakajima T, Ehara M, Sakaki S. 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)? A Theoretical Study. Journal of the American Chemical Society. 137: 8593-602. PMID 26076323 DOI: 10.1021/Jacs.5B04337  0.323
2015 Yang T, Nagase S, Akasaka T, Poblet JM, Houk KN, Ehara M, Zhao X. (2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermediate Mechanism. Journal of the American Chemical Society. 137: 6820-8. PMID 25971783 DOI: 10.1021/Jacs.5B01444  0.329
2015 Sommerfeld T, Ehara M. Short-range stabilizing potential for computing energies and lifetimes of temporary anions with extrapolation methods. Journal of Chemical Physics. 142: 34105. PMID 25612687 DOI: 10.1063/1.4905560  0.346
2015 Fukushima T, Fukuda R, Kobayashi K, Caramori GF, Frenking G, Ehara M, Tanaka K. Proton-induced generation of remote N-heterocyclic carbene-Ru complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 106-10. PMID 25382152 DOI: 10.1002/Chem.201404932  0.329
2015 Adamo C, Bahers TL, Savarese M, Wilbraham L, García G, Fukuda R, Ehara M, Rega N, Ciofini I. Exploring excited states using Time Dependent Density Functional Theory and density-based indexes Coordination Chemistry Reviews. 304: 166-178. DOI: 10.1016/J.Ccr.2015.03.027  0.385
2014 Bousquet D, Fukuda R, Jacquemin D, Ciofini I, Adamo C, Ehara M. Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI. Journal of Chemical Theory and Computation. 10: 3969-79. PMID 26588540 DOI: 10.1021/Ct5003797  0.5
2014 Hedin L, Tashiro M, Linusson P, Eland JH, Ehara M, Ueda K, Zhaunerchyk V, Karlsson L, Pernestål K, Feifel R. N1s and O1s double ionization of the NO and N2O molecules. The Journal of Chemical Physics. 140: 044309. PMID 25669525 DOI: 10.1063/1.4853655  0.32
2014 Miyazaki Y, Yamamoto K, Aoki J, Ikeda T, Inokuchi Y, Ehara M, Ebata T. Experimental and theoretical study on the excited-state dynamics of ortho-, meta-, and para-methoxy methylcinnamate. The Journal of Chemical Physics. 141: 244313. PMID 25554157 DOI: 10.1063/1.4904268  0.382
2014 Fukuda R, Ehara M. 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. Journal of Chemical Physics. 141: 154104. PMID 25338878 DOI: 10.1063/1.4897561  0.454
2014 Fukuda R, Ehara M. Efficiency of perturbation‐selection and its orbital dependence in the SAC‐CI calculations for valence excitations of medium‐size molecules Journal of Computational Chemistry. 35: 2163-2176. PMID 25220578 DOI: 10.1002/Jcc.23729  0.459
2014 Bauman NP, Hansen JA, Ehara M, Piecuch P. Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au₃⁻. The Journal of Chemical Physics. 141: 101102. PMID 25217894 DOI: 10.1063/1.4894844  0.336
2014 Morisawa Y, Yasunaga M, Sato H, Fukuda R, Ehara M, Ozaki Y. 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. The Journal of Physical Chemistry. B. 118: 11855-61. PMID 25203613 DOI: 10.1021/Jp5077005  0.391
2014 Tsuji H, Fogarty HA, Ehara M, Fukuda R, Casher DL, Tamao K, Nakatsuji H, Michl J. Electronic transitions in conformationally controlled tetrasilanes with a wide range of SiSiSiSi dihedral angles. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 9431-41. PMID 25043859 DOI: 10.1002/Chem.201403495  0.578
2014 Maitarad P, Namuangruk S, Zhang D, Shi L, Li H, Huang L, Boekfa B, Ehara M. Metal-porphyrin: a potential catalyst for direct decomposition of N(2)O by theoretical reaction mechanism investigation. Environmental Science & Technology. 48: 7101-10. PMID 24856812 DOI: 10.1021/Es405767D  0.324
2014 Fukuda R, Ehara M, Cammi R. Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach. The Journal of Chemical Physics. 140: 064114. PMID 24527907 DOI: 10.1063/1.4864756  0.516
2014 Promkatkaew M, Suramitr S, Karpkird T, Wanichwecharungruang S, Ehara M, Hannongbua S. Photophysical properties and photochemistry of substituted cinnamates and cinnamic acids for UVB blocking: effect of hydroxy, nitro, and fluoro substitutions at ortho, meta, and para positions. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 13: 583-94. PMID 24493103 DOI: 10.1039/C3Pp50319D  0.413
2014 Tashiro M, Ehara M, Kuma S, Miyamoto Y, Sasao N, Uetake S, Yoshimura M. Iodine molecule for neutrino mass spectroscopy: Ab initio calculation of spectral rate Progress of Theoretical and Experimental Physics. 2014. DOI: 10.1093/Ptep/Ptt118  0.442
2014 Boekfa B, Pahl E, Gaston N, Sakurai H, Limtrakul J, Ehara M. C–Cl Bond Activation on Au/Pd Bimetallic Nanocatalysts Studied by Density Functional Theory and Genetic Algorithm Calculations Journal of Physical Chemistry C. 118: 22188-22196. DOI: 10.1021/Jp5074472  0.388
2014 Hedin L, Tashiro M, Linusson P, Eland JHD, Ehara M, Ueda K, Zhaunerchyk V, Karlsson L, Feifel R. Single site double core level ionisation of OCS Chemical Physics. 439: 111-116. DOI: 10.1016/J.Chemphys.2014.05.012  0.314
2014 Tsuji H, Fogarty HA, Ehara M, Fukuda R, Casher DL, Tamao K, Nakatsuji H, Michl J. Electronic transitions in conformationally controlled tetrasilanes with a wide range of SiSiSiSi dihedral angles Chemistry - a European Journal. 20: 9431-9441. DOI: 10.1002/chem.201403495  0.413
2013 Fukuda R, Ehara M. Mechanisms for Solvatochromic Shifts of Free-Base Porphine Studied with Polarizable Continuum Models and Explicit Solute–Solvent Interactions Journal of Chemical Theory and Computation. 9: 470-480. PMID 26589048 DOI: 10.1021/Ct300439R  0.392
2013 Bousquet D, Fukuda R, Maitarad P, Jacquemin D, Ciofini I, Adamo C, Ehara M. Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study. Journal of Chemical Theory and Computation. 9: 2368-79. PMID 26583727 DOI: 10.1021/Ct400097B  0.486
2013 Morisawa Y, Yasunaga M, Fukuda R, Ehara M, Ozaki Y. Electronic transitions in liquid amides studied by using attenuated total reflection far-ultraviolet spectroscopy and quantum chemical calculations. The Journal of Chemical Physics. 139: 154301. PMID 24160507 DOI: 10.1063/1.4824383  0.421
2013 Ehara M, Fukuda R, Adamo C, Ciofini I. Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations. Journal of Computational Chemistry. 34: 2498-501. PMID 24037799 DOI: 10.1002/Jcc.23423  0.416
2013 Fukuda R, Ehara M. Electronic excited states and electronic spectra of biphenyl: a study using many-body wavefunction methods and density functional theories Physical Chemistry Chemical Physics. 15: 17426-17434. PMID 24022338 DOI: 10.1039/C3Cp52636D  0.517
2013 Fukuda R, Ehara M. Theoretical study of the electronic excitations of free-base porphyrin-Ar2 van der Waals complexes. Journal of Chemical Physics. 139: 74303-74303. PMID 23968088 DOI: 10.1063/1.4818277  0.478
2013 Hansen JA, Ehara M, Piecuch P. Aerobic oxidation of methanol to formic acid on Au8-: benchmark analysis based on completely renormalized coupled-cluster and density functional theory calculations. The Journal of Physical Chemistry. A. 117: 10416-27. PMID 23962375 DOI: 10.1021/Jp4030969  0.388
2013 Fukuda R, Ehara M. Theoretical Study on the Excited Electronic States of Coronene and Its π-Extended Molecules Using the Symmetry-Adapted Cluster-Configuration Interaction Method Bulletin of the Chemical Society of Japan. 86: 445-451. DOI: 10.1246/Bcsj.20120317  0.412
2013 Tashiro M, Kryzhevoi NV, Cederbaum LS, Ehara M. Polarization and site dependence of interatomic relaxation effects in double core hole states Journal of Physics B: Atomic, Molecular and Optical Physics. 46: 164012. DOI: 10.1088/0953-4075/46/16/164012  0.529
2013 Promkatkaew M, Suramitr S, Karpkird T, Ehara M, Hannongbua S. Absorption and emission properties of various substituted cinnamic acids and cinnamates, based on TDDFT investigation International Journal of Quantum Chemistry. 113: 542-554. DOI: 10.1002/Qua.24169  0.395
2013 Karanjit S, Bobuatong K, Fukuda R, Ehara M, Sakurai H. Mechanism of the aerobic oxidation of methanol to formic acid on Au8−: A DFT study International Journal of Quantum Chemistry. 113: 428-436. DOI: 10.1002/Qua.24056  0.308
2012 Tashiro M, Nakano M, Ehara M, Penent F, Andric L, Palaudoux J, Ito K, Hikosaka Y, Kouchi N, Lablanquie P. Auger decay of molecular double core-hole and its satellite states: comparison of experiment and calculation. The Journal of Chemical Physics. 137: 224306. PMID 23249002 DOI: 10.1063/1.4769777  0.453
2012 Morisawa Y, Tachibana S, Ehara M, Ozaki Y. Elucidating electronic transitions from σ orbitals of liquid n- and branched alkanes by far-ultraviolet spectroscopy and quantum chemical calculations. The Journal of Physical Chemistry. A. 116: 11957-64. PMID 23140337 DOI: 10.1021/Jp307634M  0.454
2012 Kryzhevoi NV, Tashiro M, Ehara M, Cederbaum LS. Interatomic relaxation effects in double core ionization of chain molecules. The Journal of Chemical Physics. 137: 154316. PMID 23083174 DOI: 10.1063/1.4759078  0.485
2012 Fukuda R, Ehara M. Electronic excitations of C60 fullerene calculated using the ab initio cluster expansion method Journal of Chemical Physics. 137: 134304-134304. PMID 23039596 DOI: 10.1063/1.4757066  0.501
2012 Padhi SK, Fukuda R, Ehara M, Tanaka K. Comparative study of C^N and N^C type cyclometalated ruthenium complexes with a NAD+/NADH function. Inorganic Chemistry. 51: 8091-102. PMID 22827695 DOI: 10.1021/Ic300449Q  0.316
2012 Shimada D, Kusaka R, Inokuchi Y, Ehara M, Ebata T. Nonradiative decay dynamics of methyl-4-hydroxycinnamate and its hydrated complex revealed by picosecond pump-probe spectroscopy Physical Chemistry Chemical Physics. 14: 8999-9005. PMID 22684331 DOI: 10.1039/C2Cp24056D  0.42
2012 Padhi SK, Fukuda R, Ehara M, Tanaka K. Photoisomerization and proton-coupled electron transfer (PCET) promoted water oxidation by mononuclear cyclometalated ruthenium catalysts. Inorganic Chemistry. 51: 5386-92. PMID 22524515 DOI: 10.1021/Ic3003542  0.322
2012 Fukuda R, Ehara M. Excited states and electronic spectra of annulated dinuclear free-base phthalocyanines: a theoretical study on near-infrared-absorbing dyes. Journal of Chemical Physics. 136: 114304. PMID 22443761 DOI: 10.1063/1.3692964  0.535
2012 Bobuatong K, Karanjit S, Fukuda R, Ehara M, Sakurai H. Aerobic oxidation of methanol to formic acid on Au20−: a theoretical study on the reaction mechanism Physical Chemistry Chemical Physics. 14: 3103-3111. PMID 22286101 DOI: 10.1039/C2Cp23446G  0.327
2012 Suramitr S, Phalinyot S, Wolschann P, Fukuda R, Ehara M, Hannongbua S. 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. The Journal of Physical Chemistry. A. 116: 924-37. PMID 22171560 DOI: 10.1021/Jp206463K  0.473
2012 Namuangruk S, Fukuda R, Ehara M, Meeprasert J, Khanasa T, Morada S, Kaewin T, Jungsuttiwong S, Sudyoadsuk T, Promarak V. 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 Journal of Physical Chemistry C. 116: 25653-25663. DOI: 10.1021/Jp304489T  0.389
2012 Fukuda R, Chidthong R, Cammi R, Ehara M. Optical absorption and fluorescence of PRODAN in solution: Quantum chemical study based on the symmetry-adapted cluster-configuration interaction method Chemical Physics Letters. 552: 53-57. DOI: 10.1016/J.Cplett.2012.09.062  0.46
2012 Ehara M, Sommerfeld T. CAP/SAC-CI method for calculating resonance states of metastable anions Chemical Physics Letters. 537: 107-112. DOI: 10.1016/J.Cplett.2012.03.104  0.471
2012 Tashiro M, Ueda K, Ehara M. Double core–hole correlation satellite spectra of N2 and CO molecules Chemical Physics Letters. 521: 45-51. DOI: 10.1016/J.Cplett.2011.11.062  0.419
2012 Ehara M, Piecuch P, Lutz JJ, Gour JR. Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions Chemical Physics. 399: 94-110. DOI: 10.1016/J.Chemphys.2011.09.022  0.478
2011 Tashiro M, Ueda K, Ehara M. Auger decay of molecular double core-hole state. The Journal of Chemical Physics. 135: 154307. PMID 22029313 DOI: 10.1063/1.3651082  0.358
2011 Berrah N, Fang L, Murphy B, Osipov T, Ueda K, Kukk E, Feifel R, van der Meulen P, Salen P, Schmidt HT, Thomas RD, Larsson M, Richter R, Prince KC, Bozek JD, ... ... Ehara M, et al. Double-core-hole spectroscopy for chemical analysis with an intense X-ray femtosecond laser. Proceedings of the National Academy of Sciences of the United States of America. 108: 16912-5. PMID 21969540 DOI: 10.1073/Pnas.1111380108  0.336
2011 Takahashi O, Tashiro M, Ehara M, Yamasaki K, Ueda K. Theoretical molecular double-core-hole spectroscopy of nucleobases. Journal of Physical Chemistry A. 115: 12070-12082. PMID 21942319 DOI: 10.1021/Jp205923M  0.434
2011 Ehara M, Oyagi F, Abe Y, Fukuda R, Nakatsuji H. 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. The Journal of Chemical Physics. 135: 044316. PMID 21806128 DOI: 10.1063/1.3617233  0.624
2011 Fukuda R, Ehara M, Nakatsuji H, Cammi R. Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model. The Journal of Chemical Physics. 134: 104109. PMID 21405158 DOI: 10.1063/1.3562211  0.589
2011 Ehara M, Horikawa T, Fukuda R, Nakatsuji H, Tanaka T, Kato H, Hoshino M, Tanaka H, Feifel R, Ueda K. Symmetry and vibrationally resolved absorption spectra near the NK edges of N2O: Experiment and theory Physical Review a - Atomic, Molecular, and Optical Physics. 83. DOI: 10.1103/Physreva.83.062506  0.633
2011 Ehara M, Horikawa T, Fukuda R, Nakatsuji H, Tanaka T, Hoshino M, Tanaka H, Ueda K. Theoretical spectroscopy of O 1s and N 1s excited states of N2O Journal of Physics: Conference Series. 288. DOI: 10.1088/1742-6596/288/1/012024  0.585
2011 Fukuda R, Ehara M, Nakatsuji H. Electronic excited states of macrocyclic compounds: direct SAC-CI study Procedia Computer Science. 4: 1129-1134. DOI: 10.1016/j.procs.2011.04.120  0.508
2011 Takahashi O, Tashiro M, Ehara M, Yamasaki K, Ueda K. Theoretical spectroscopy on K–2, K–1L–1, and L–2 double core hole states of SiX4 (X = H, F, Cl, and CH3) molecules Chemical Physics. 384: 28-35. DOI: 10.1016/J.Chemphys.2011.04.015  0.362
2011 Poolmee P, Ehara M, Nakatsuji H. Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations Theoretical Chemistry Accounts. 130: 161-173. DOI: 10.1007/S00214-011-0949-1  0.62
2010 Eland JHD, Tashiro M, Linusson P, Ehara M, Ueda K, Feifel R. Double core hole creation and subsequent Auger decay in NH3 and CH4 molecules. Physical Review Letters. 105: 213005. PMID 21231301 DOI: 10.1103/Physrevlett.105.213005  0.304
2010 Fukuda R, Ehara M, Nakatsuji H. Excited states and electronic spectra of extended tetraazaporphyrins. The Journal of Chemical Physics. 133: 144316. PMID 20950009 DOI: 10.1063/1.3491026  0.645
2010 Cammi R, Fukuda R, Ehara M, Nakatsuji H. 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. The Journal of Chemical Physics. 133: 024104. PMID 20632745 DOI: 10.1063/1.3456540  0.64
2010 Fukuda R, Ehara M, Nakatsuji H, Kishimoto N, Ohno K. Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy. The Journal of Chemical Physics. 132: 084302. PMID 20192297 DOI: 10.1063/1.3319778  0.615
2010 Lucchese RR, Montuoro R, Kotsis K, Tashiro M, Ehara M, Bozek JD, Das A, Landry A, Rathbone J, Poliakoff ED. The effect of vibrational motion on the dynamics of shape resonant photoionization of BF3 leading to the E2A′ 1 state of BF+3 Molecular Physics. 108: 1055-1067. DOI: 10.1080/00268971003641866  0.385
2010 Tashiro M, Ehara M, Fukuzawa H, Ueda K, Buth C, Kryzhevoi NV, Cederbaum LS. Molecular double core hole electron spectroscopy for chemical analysis Journal of Chemical Physics. 132. DOI: 10.1063/1.3408251  0.525
2010 Tashiro M, Ehara M, Ueda K. Double core–hole electron spectroscopy for open-shell molecules: Theoretical perspective Chemical Physics Letters. 496: 217-222. DOI: 10.1016/J.Cplett.2010.07.046  0.428
2009 Promkatkaew M, Suramitr S, Karpkird TM, Namuangruk S, Ehara M, Hannongbua S. Absorption and emission spectra of ultraviolet B blocking methoxy substituted cinnamates investigated using the symmetry-adapted cluster configuration interaction method. The Journal of Chemical Physics. 131: 224306. PMID 20001035 DOI: 10.1063/1.3264569  0.44
2009 Mizukami W, Kurashige Y, Ehara M, Yanai T, Itoh T. Ab initio study of the excited singlet states of all-trans α,ω-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck–Condon approximation Journal of Chemical Physics. 131: 174313-174313. PMID 19895018 DOI: 10.1063/1.3261729  0.451
2009 Ueda K, Püttner R, Cherepkov NA, Gel’mukhanov F, Ehara M. High resolution X-ray photoelectron spectroscopy on nitrogen molecules European Physical Journal-Special Topics. 169: 95-107. DOI: 10.1140/Epjst/E2009-00978-7  0.456
2009 Ehara M, Gour JR, Piecuch P. 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 Molecular Physics. 107: 871-880. DOI: 10.1080/00268970802672668  0.478
2009 Arulmozhiraja S, Ehara M, Nakatsuji H. Publisher's Note: ``Electronic transitions in cis- and trans-dichloroethylenes and tetrachloroethylene'' [J. Chem. Phys. 129, 174506 (2008)] Journal of Chemical Physics. 130: 209902-209902. DOI: 10.1063/1.3152232  0.522
2009 Watanabe T, Ehara M, Kuramoto K, Nakatsuji H. Possible reaction pathway in methanol dehydrogenation on Pt and Ag surfaces/clusters starting from O–H scission: Dipped adcluster model study Surface Science. 603: 641-646. DOI: 10.1016/J.Susc.2009.01.003  0.502
2009 Ehara M, Kuramoto K, Nakatsuji H. Relativistic effects in K-shell ionizations: SAC-CI general-R study based on the DK2 Hamiltonian Chemical Physics. 356: 195-198. DOI: 10.1016/J.Chemphys.2008.10.029  0.585
2009 Lu Y, Ehara M. Electronic structure and optical properties of chelating heteroatomic conjugated molecules: a SAC-CI study Theoretical Chemistry Accounts. 124: 395-408. DOI: 10.1007/S00214-009-0629-6  0.487
2008 Arulmozhiraja S, Ehara M, Nakatsuji H. Electronic transitions in cis- and trans-dichloroethylenes and tetrachloroethylene. The Journal of Chemical Physics. 129: 174506. PMID 19045357 DOI: 10.1063/1.3002911  0.641
2008 Ehara M, Nakatsuji H. Geometry Relaxations After Inner-Shell Excitations And Ionizations Collection of Czechoslovak Chemical Communications. 73: 771-785. DOI: 10.1135/Cccc20080771  0.622
2008 Tanaka T, Hoshino M, Kato H, Ehara M, Yamada N, Fukuda R, Nakatsuji H, Tamenori Y, Harries JR, Prümper G, Tanaka H, Ueda K. Vibration-induced suppression of valence-Rydberg mixing in the O 1s -> ns sigma Rydberg series in N2O Physical Review A. 77: 12709. DOI: 10.1103/Physreva.77.012709  0.57
2008 Abe Y, Kuramoto K, Ehara M, Nakatsuji H, Suginome M, Murakami M, Ito Y. A Mechanism for the Palladium-Catalyzed Regioselective Silaboration of Allene: A Theoretical Study Organometallics. 27: 1736-1742. DOI: 10.1021/Om070110F  0.445
2007 Ehara M, Fukawa S, Nakatsuji H, David DE, Pinkhassik EZ, Levin MD, Apostol M, Michl J. 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. Chemistry, An Asian Journal. 2: 1007-19. PMID 17600787 DOI: 10.1002/Asia.200600411  0.565
2007 Saha B, Ehara M, Nakatsuji H. Investigation of the electronic spectra and excited-state geometries of poly(para-phenylene vinylene) (PPV) and poly(para-phenylene) (PP) by the symmetry-adapted cluster configuration interaction (SAC-CI) method. The Journal of Physical Chemistry. A. 111: 5473-81. PMID 17542562 DOI: 10.1021/Jp068441D  0.659
2007 Ohtsuka Y, Piecuch P, Gour JR, Ehara M, Nakatsuji H. Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals. The Journal of Chemical Physics. 126: 164111. PMID 17477593 DOI: 10.1063/1.2723121  0.566
2007 Honda Y, Hada M, Ehara M, Nakatsuji H. Ground and excited states of singlet, cation doublet, and anion doublet states of o-benzoquinone: a theoretical study. The Journal of Physical Chemistry. A. 111: 2634-9. PMID 17388344 DOI: 10.1021/Jp0686487  0.772
2007 Arulmozhiraja S, Ehara M, Nakatsuji H. Electronic excitations of fluoroethylenes. The Journal of Chemical Physics. 126: 044306. PMID 17286469 DOI: 10.1063/1.2428296  0.65
2007 Hatamoto T, Matsumoto M, Liu X-, Ueda K, Hoshino M, Nakagawa K, Tanaka T, Tanaka H, Ehara M, Tamaki R, Nakatsuji H. Vibrationally resolved C and O 1s photoelectron spectra of carbon dioxide Journal of Electron Spectroscopy and Related Phenomena. 155: 54-57. DOI: 10.1016/J.Elspec.2006.10.002  0.575
2007 Ehara M, Tamaki R, Nakatsuji H, Lucchese R, Söderström J, Tanaka T, Hoshino M, Kitajima M, Tanaka H, De Fanis A, Ueda K. Vibrationally resolved nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule: Experiment and theory Chemical Physics Letters. 438: 14-19. DOI: 10.1016/J.Cplett.2007.02.057  0.531
2007 Tanaka T, Ueda K, Feifel R, Karlsson L, Tanaka H, Hoshino M, Kitajima M, Ehara M, Fukuda R, Tamaki R, Nakatsuji H. Symmetry and vibrationally resolved absorption spectra near the O K edge of N2O: Experiment and theory Chemical Physics Letters. 435: 182-187. DOI: 10.1016/J.Cplett.2006.12.071  0.596
2006 Arulmozhiraja S, Ehara M, Nakatsuji H. C4Cl: bent or linear? The Journal of Chemical Physics. 125: 194314. PMID 17129110 DOI: 10.1063/1.2393224  0.613
2006 Ehara M, Kuramoto K, Nakatsuji H, Hoshino M, Tanaka T, Kitajima M, Tanaka H, De Fanis A, Tamenori Y, Ueda K. C1s and O1s photoelectron satellite spectra of CO with symmetry-dependent vibrational excitations. The Journal of Chemical Physics. 125: 114304. PMID 16999471 DOI: 10.1063/1.2346683  0.623
2006 Saha B, Ehara M, Nakatsuji H. Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra. The Journal of Chemical Physics. 125: 014316. PMID 16863307 DOI: 10.1063/1.2200344  0.649
2006 Ehara M, Nakatsuji H, Matsumoto M, Hatamoto T, Liu XJ, Lischke T, Prümper G, Tanaka T, Makochekanwa C, Hoshino M, Tanaka H, Harries JR, Tamenori Y, Ueda K. Symmetry-dependent vibrational excitation in N 1s photoionization of N2: experiment and theory. The Journal of Chemical Physics. 124: 124311. PMID 16599678 DOI: 10.1063/1.2181144  0.631
2006 Arulmozhiraja S, Fukuda R, Ehara M, Nakatsuji H. Electronic spectra and photodissociation of vinyl chloride: a symmetry-adapted cluster configuration interaction study. The Journal of Chemical Physics. 124: 034312. PMID 16438588 DOI: 10.1063/1.2162539  0.636
2006 Ehara M, Nakata M, Nakatsuji H. Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n–π* and π–π* transitions Molecular Physics. 104: 971-982. DOI: 10.1080/00268970500417861  0.636
2006 Sankari R, Ehara M, Nakatsuji H, Fanis Ad, Aksela H, Sörensen SR, Piancastelli M, Kukk E, Ueda K. High resolution O 1s photoelectron shake-up satellite spectrum of H2O Chemical Physics Letters. 422: 51-57. DOI: 10.1016/J.Cplett.2006.02.018  0.576
2006 Matsumoto M, Ueda K, Kukk E, Yoshida H, Tanaka T, Kitajima M, Tanaka H, Tamenori Y, Kuramoto K, Ehara M, Nakatsuji H. Vibrationally resolved C and O 1s photoelectron spectra of carbon monoxides Chemical Physics Letters. 417: 89-93. DOI: 10.1016/J.Cplett.2005.09.094  0.578
2005 Honda Y, Hada M, Ehara M, Nakatsuji H, Michl J. Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections. The Journal of Chemical Physics. 123: 164113. PMID 16268687 DOI: 10.1063/1.2080027  0.54
2005 Nakatsuji H, Ehara M. Iterative Cl general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules. The Journal of Chemical Physics. 122: 194108. PMID 16161564 DOI: 10.1063/1.1898207  0.631
2005 Ehara M, Ohtsuka Y, Nakatsuji H, Takahashi M, Udagawa Y. Theoretical fine spectroscopy with symmetry-adapted-cluster configuration-interaction method: outer- and inner-valence ionization spectra of furan, pyrrole, and thiophene. The Journal of Chemical Physics. 122: 234319. PMID 16008453 DOI: 10.1063/1.1929730  0.62
2005 Kuramoto K, Ehara M, Nakatsuji H. Theoretical fine spectroscopy with symmetry adapted cluster-configuration interaction general-R method: first-row K-shell ionizations and their satellites. The Journal of Chemical Physics. 122: 14304. PMID 15638656 DOI: 10.1063/1.1824899  0.636
2005 Ehara M, Ishida M, Nakatsuji H. Theoretical fine spectroscopy with SAC-CI method : Outer- and inner-valence ionization spectra of CO and N2 Collection of Czechoslovak Chemical Communications. 70: 881-904. DOI: 10.1135/Cccc20050881  0.621
2005 Ueda K, Hoshino M, Tanaka T, Kitajima M, Tanaka H, Fanis AD, Tamenori Y, Ehara M, Oyagi F, Kuramoto K, Nakatsuji H. Symmetry-resolved vibrational spectra of carbon K-shell photoelectron satellites in carbon monoxides : Experiment and theory Physical Review Letters. 94: 243004. DOI: 10.1103/Physrevlett.94.243004  0.599
2005 Poolmee P, Ehara M, Hannongbua S, Nakatsuji H. SAC-CI theoretical investigation on electronic structure of fluorene-thiophene oligomers Polymer. 46: 6474-6481. DOI: 10.1016/J.Polymer.2005.03.120  0.615
2005 Kuramoto K, Ehara M, Nakatsuji H, Kitajima M, Tanaka H, Fanis AD, Tamenori Y, Ueda K. C 1s and O 1s photoelectron spectra of formaldehyde with satellites: theory and experiment Journal of Electron Spectroscopy and Related Phenomena. 142: 253-259. DOI: 10.1016/J.Elspec.2004.09.011  0.584
2004 Ishida M, Toyota K, Ehara M, Frisch MJ, Nakatsuji H. Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states. The Journal of Chemical Physics. 120: 2593-605. PMID 15268403 DOI: 10.1063/1.1637033  0.637
2003 Das AK, Hasegawa JY, Miyahara T, Ehara M, Nakatsuji H. Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study. Journal of Computational Chemistry. 24: 1421-31. PMID 12868107 DOI: 10.1002/Jcc.10308  0.601
2003 Ehara M, Yasuda S, Nakatsuji H. Fine Theoretical Spectroscopy Using SAC-CI General-R Method: Outer- and Inner-Valence Ionization Spectra of N2O and HN3 Zeitschrift FüR Physikalische Chemie. 217: 161-176. DOI: 10.1524/Zpch.217.2.161.22615  0.617
2003 Tomasello P, Ehara M, Nakatsuji H. Theoretical investigation on the valence ionization spectra of Cl2O, ClOOCl, and F2O by correlation-based configuration interaction methods Journal of Chemical Physics. 118: 5811-5820. DOI: 10.1063/1.1556072  0.618
2003 Toyota K, Ishida M, Ehara M, Frisch MJ, Nakatsuji H. Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD) approach Chemical Physics Letters. 367: 730-736. DOI: 10.1016/S0009-2614(02)01629-9  0.558
2003 Sankari R, Ehara M, Nakatsuji H, Senba Y, Hosokawa K, Yoshida H, Fanis AD, Tamenori Y, Aksela S, Ueda K. Vibrationally resolved O 1s photoelectron spectrum of water Chemical Physics Letters. 380: 647-653. DOI: 10.1016/J.Cplett.2003.08.108  0.568
2002 Ehara M, Ishida M, Nakatsuji H. Fine theoretical spectroscopy using symmetry adapted cluster-configuration interaction general-R method: Outer- and inner-valence ionization spectra of CS2 and OCS Journal of Chemical Physics. 117: 3248-3255. DOI: 10.1063/1.1492798  0.592
2002 Nakatsuji H, Ehara M. Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basis Journal of Chemical Physics. 117: 9-12. DOI: 10.1063/1.1487830  0.525
2002 Honda Y, Hada M, Ehara M, Nakatsuji H. Excited and ionized states of aniline: Symmetry adapted cluster configuration interaction theoretical study Journal of Chemical Physics. 117: 2045-2052. DOI: 10.1063/1.1487827  0.594
2002 Nakata M, Ehara M, Nakatsuji H. Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems Journal of Chemical Physics. 116: 5432-5439. DOI: 10.1063/1.1453961  0.544
2002 Tomasello P, Ehara M, Nakatsuji H. Electronic excitation spectra of Cl2O, ClOOCl, and F2O: A SAC-Cl study Journal of Chemical Physics. 116: 2425-2432. DOI: 10.1063/1.1433504  0.635
2002 Ishida M, Ehara M, Nakatsuji H. Outer- and inner-valence ionization spectra of NH3, PH3, and AsH3: symmetry-adapted cluster configuration interaction general-R study Journal of Chemical Physics. 116: 1934-1943. DOI: 10.1063/1.1430738  0.559
2002 Fogarty HA, Tsuji H, David DE, Ottosson CH, Ehara M, Nakatsuji H, Tamao K, Michl J. Peralkylated tetrasilanes: Conformational dependence of the photoelectron spectrum Journal of Physical Chemistry A. 106: 2369-2373. DOI: 10.1021/Jp013458B  0.523
2002 Honda Y, Hada M, Ehara M, Nakatsuji H. Excited and ionized states of p-benzoquinone and its anion radical: SAC-CI theoretical study Journal of Physical Chemistry A. 106: 3838-3849. DOI: 10.1021/Jp013166A  0.633
2002 Toyota K, Ehara M, Nakatsuji H. Elimination of singularities in molecular orbital derivatives: minimum orbital-deformation (MOD) method Chemical Physics Letters. 356: 1-6. DOI: 10.1016/S0009-2614(02)00250-6  0.556
2002 Honda Y, Hada M, Ehara M, Nakatsuji H, Downing J, Michl J. Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method Chemical Physics Letters. 355: 219-225. DOI: 10.1016/S0009-2614(02)00125-2  0.521
2002 Das AK, Ehara M, Nakatsuji H. Excited states of Na and Al iso-electronic ions: Symmetry adapted cluster–configuration interaction study International Journal of Quantum Chemistry. 87: 81-88. DOI: 10.1002/Qua.10037  0.551
2001 Ehara M, Ishida M, Nakatsuji H. Theoretical study on the outer- and inner-valence ionization spectra of H2O, H2S and H2Se using the SAC-CI general-R method The Journal of Chemical Physics. 114: 8990-8999. DOI: 10.1063/1.1367372  0.467
2001 Nakata M, Nakatsuji H, Ehara M, Fukuda M, Nakata K, Fujisawa K. Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm Journal of Chemical Physics. 114: 8282-8292. DOI: 10.1063/1.1360199  0.549
2001 Wan J, Hada M, Ehara M, Nakatsuji H. Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method Journal of Chemical Physics. 114: 5117-5123. DOI: 10.1063/1.1351880  0.64
2001 Wan J, Hada M, Ehara M, Nakatsuji H. Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method Journal of Chemical Physics. 114: 842-850. DOI: 10.1063/1.1332118  0.638
2001 Ishida M, Toyota K, Ehara M, Nakatsuji H. Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method Chemical Physics Letters. 350: 351-358. DOI: 10.1016/S0009-2614(01)01306-9  0.587
2001 Ishida M, Toyota K, Ehara M, Nakatsuji H. Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method Chemical Physics Letters. 347: 493-498. DOI: 10.1016/S0009-2614(01)00995-2  0.646
2001 Das AK, Ehara M, Nakatsuji H. Excited states of Ne isoelectronic ions: SAC-CI study European Physical Journal D. 13: 195-200. DOI: 10.1007/S100530170266  0.613
2000 Nakata M, Ehara M, Yasuda K, Nakatsuji H. Direct determination of second-order density matrix using density equation: Open-shell system and excited state Journal of Chemical Physics. 112: 8772-8778. DOI: 10.1063/1.481531  0.534
2000 Wan J, Meller J, Hada M, Ehara M, Nakatsuji H. Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster-configuration interaction method Journal of Chemical Physics. 113: 7853-7866. DOI: 10.1063/1.1316034  0.753
2000 Wan J, Ehara M, Hada M, Nakatsuji H. Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster-configuration interaction method Journal of Chemical Physics. 113: 5245-5252. DOI: 10.1063/1.1290004  0.664
1999 Lü X, Xu X, Wang N, Zhang Q, Ehara M, Nakatsuji H. Heterolytic Adsorption of H2 on ZnO(101̄0) Surface: An ab initio SPC Cluster Model Study Journal of Physical Chemistry B. 103: 2689-2695. DOI: 10.1021/Jp981309W  0.505
1999 Ehara M, Nakatsuji H. Ionization spectrum of CO2 studied by the SAC-CI general-R method Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 487-493. DOI: 10.1016/S1386-1425(98)00257-1  0.563
1999 Ehara M, Nakata M, Kou H, Yasuda K, Nakatsuji H. Direct Determination Of The Density Matrix Using The Density Equation : Potential Energy Curves Of Hf, Ch4, Bh3, Nh3, And H2O Chemical Physics Letters. 305: 483-488. DOI: 10.1016/S0009-2614(99)00385-1  0.528
1999 Ehara M, Yamashita K. Theoretical studies of the potential energy surface and wavepacket dynamics of the Li3 system Theoretical Chemistry Accounts. 102: 226-236. DOI: 10.1007/S002140050493  0.461
1999 Xu X, 徐昕, Nakatsuji H, Lu X, 吕鑫, Ehara M, Cai Y, Wang N, Zhang Q, 张乾二. Cluster modeling of metal oxides: case study of MgO and the CO MgO adsorption system Theoretical Chemistry Accounts. 102: 170-179. DOI: 10.1007/S002140050488  0.492
1999 Ehara M, Tomasello P, Hasegawa J, Nakatsuji H. SAC-CI general-R study of the ionization spectrum of HCl Theoretical Chemistry Accounts. 102: 161-164. DOI: 10.1007/S002140050486  0.556
1999 Xu X, L� X, Wang N, Zhang Q, Ehara M, Nakatsuji H. CASSCF study of bonding in NiCO and FeCO International Journal of Quantum Chemistry. 72: 221-231. DOI: 10.1002/(Sici)1097-461X(1999)72:3<221::Aid-Qua6>3.0.Co;2-B  0.512
1998 Schröder T, Schinke R, Ehara M, Yamashita K. New aspects of the photodissociation of water in the first absorption band: How strong is excitation of the first triplet state? Journal of Chemical Physics. 109: 6641-6646. DOI: 10.1063/1.477315  0.417
1998 Hasegawa J, Ehara M, Nakatsuji H. Theoretical study on the ionized states of ethylene by the SAC-CI (general-R) method Chemical Physics. 230: 23-30. DOI: 10.1016/S0301-0104(98)00064-0  0.488
1998 Ehara M, Ohtsuka Y, Nakatsuji H. Ionization spectra of XONO2 (X=F, Cl, Br, I) studied by the SAC–CI method Chemical Physics. 226: 113-123. DOI: 10.1016/S0301-0104(97)00290-5  0.586
1998 Xu X, Nakatsuji H, Ehara M, Lü X, Wang NQ, Zhang QE. Cluster modeling of metal oxides: the influence of the surrounding point charges on the embedded cluster Chemical Physics Letters. 292: 282-288. DOI: 10.1016/S0009-2614(98)00687-3  0.485
1998 Lü X, Xu X, Wang N, Zhang Q, Ehara M, Nakatsuji H. Cluster Modeling Of Metal Oxides : How To Cut Out A Cluster? Chemical Physics Letters. 291: 445-452. DOI: 10.1016/S0009-2614(98)00611-3  0.479
1998 Ehara M, Nakatsuji H. Outer- and inner-valence ionization spectra of N2 and CO:: SAC-CI (general-R) compared with full-CI spectra Chemical Physics Letters. 282: 347-354. DOI: 10.1016/S0009-2614(97)01278-5  0.542
1996 Ehara M, Meyer H, Cederbaum LS. Multiconfiguration time‐dependent Hartree (MCTDH) study on rotational and diffractive inelastic molecule‐surface scattering The Journal of Chemical Physics. 105: 8865-8877. DOI: 10.1063/1.472616  0.627
1995 Ehara M, Nakatsuji H. 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 Journal of Chemical Physics. 102: 6822-6830. DOI: 10.1063/1.469118  0.573
1994 Nakatsuji H, Ehara M. Symmetry adapted cluster‐configuration interaction study on the excited and ionized states of TiBr4 and TiI4 Journal of Chemical Physics. 101: 7658-7671. DOI: 10.1063/1.468259  0.575
1994 Nakatsuji H, Ehara M, Momose T. Hyperfine splitting constants studied by the symmetry adapted cluster‐configuration interaction method Journal of Chemical Physics. 100: 5821-5828. DOI: 10.1063/1.467145  0.567
1993 Ehara M, Nakatsuji H. Exponentially generated configuration interaction (EGCI) method applied to high‐spin multiplicity Journal of Chemical Physics. 99: 1952-1961. DOI: 10.1063/1.466201  0.596
1993 Nakatsuji H, Ehara M. Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity Journal of Chemical Physics. 98: 7179-7184. DOI: 10.1063/1.464709  0.593
1992 Suemitsu H, Kitaura H, Yokoyama R, Ehara M, Nakatsuji H. Multiphoton ionization of Rb2 in the wavelength range 620-670 nm Journal of Physics B. 25: 4507-4517. DOI: 10.1088/0953-4075/25/21/017  0.481
1992 Nakatsuji H, Ehara M, Palmer MH, Guest MF. Theoretical study on the excited and ionized states of titanium tetrachloride Journal of Chemical Physics. 97: 2561-2570. DOI: 10.1063/1.463095  0.597
1990 Nakatsuji H, Ehara M. Collision-induced absorption spectra of CsXe system studied by SACCI theory Chemical Physics Letters. 172: 261-264. DOI: 10.1016/0009-2614(90)85399-W  0.579
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