| 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 |
0.668 |
|
| 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 |
0.324 |
|
| 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 |
0.438 |
|
| 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 |
0.499 |
|
| 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 |
0.528 |
|
| 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 |
0.459 |
|
| 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 |
0.588 |
|
| 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 |
0.584 |
|
| 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 |
0.507 |
|
| 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 |
0.644 |
|
| 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 |
0.614 |
|
| 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 |
0.439 |
|
| 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 |
0.569 |
|
| 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 |
0.444 |
|
| 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 |
0.77 |
|
| 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 |
0.595 |
|
| 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 |
0.577 |
|
| 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 |
0.63 |
|
| 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 |
0.583 |
|
| 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 |
0.524 |
|
| 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 |
0.634 |
|
| 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 |
0.555 |
|
| 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 |
0.751 |
|
| 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 |
0.562 |
|
| 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 |
0.527 |
|
| 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 |
0.487 |
|
| 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 |
0.585 |
|
| 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 |
0.572 |
|
| 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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