Development of Highly Accurate Electronic Structure Theories and Applications to Excited-State Chemistry

• Project/Area Number: 18066007
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: National Institutes of Natural Sciences Okazaki Research Facilities (2008-2009); Kyoto University (2006-2007)
• Principal Investigator: EHARA Masahiro National Institutes of Natural Sciences Okazaki Research Facilities, 計算科学研究センター, 教授 (80260149)
• Project Period (FY): 2006 – 2009
• Project Status: Completed (Fiscal Year 2009)
• Budget Amount: ¥15,000,000 (Direct Cost: ¥15,000,000); Fiscal Year 2009: ¥3,100,000 (Direct Cost: ¥3,100,000); Fiscal Year 2008: ¥4,200,000 (Direct Cost: ¥4,200,000); Fiscal Year 2007: ¥4,200,000 (Direct Cost: ¥4,200,000); Fiscal Year 2006: ¥3,500,000 (Direct Cost: ¥3,500,000)
• Keywords: 電子状態理論 / 光機能性材料 / 有機EL素子 / 生体化学センサー / 内殻電子過程 / 理論精密分光 / 表面触媒反応 / 表面光化学 / 有機EL 素子

Research Abstract

複雑な電子状態や結合解離を高精度に計算できるActive space法を開発し、多電子過程で記述される励起状態の高精度計算に応用した。また、開発した理論を理論精密分光の研究に適用し、内殻励起状態の温度効果や二電子イオン化分光等、最先端の実験で興味を持たれている現象の解明や新しい分光法の提案を行った。さらに、光物性化学の基礎研究では、有機EL・生体化学センサー・UVブロック等の光電子過程の詳細を明らかにした。

Research Products

• [Journal Article] Molecular Double Core-Hole Electronic Spectroscopy for Chemical Analysis (2010)
  • Author(s): M. Tashiro, M. Ehara, H. Fukuzawa, K. Ueda, C. Buth, N. Kryzhevoi, L.S. Cederbaum
  • Journal Title: J. Chem. Phys. 132
  • Peer Reviewed
• [Journal Article] Valence Ionized States of Iron Pentacarbonyl and Ita5-Cyclopentadienyl Cobalt Dicarbonyl Studied by the SAC-CI Calculation and Collision-Energy Resolved Penning Ionization Electron Spectroscopy (2010)
  • Author(s): R.Fukuda, M.Ehara, H.Nakatsuji, N.Kishimoto, K.Ohno
  • Journal Title: J.Chem.Phys. 132
  • Peer Reviewed
• [Journal Article] Vibrational Spectra and Geometry Relaxation in Core-Electronic Processes (2010)
  • Author(s): M.Ehara, K.Ueda
  • Journal Title: J.Phys.Conf.Series (in press)
  • Peer Reviewed
• [Journal Article] The Effect of Vibrational Motion on the Dynamics of Shape Resonant Photoionization of BF3 Laading to the E2A1' State of BF3+ (2010)
  • Author(s): R.R.Lucchese, R.Montuoro, K.Kotsis, M.Tashiro, M.Ehara, J.D.Bozek, A.Das, E.D.Poliakoff
  • Journal Title: Mol.Phys. (in press.)
  • Peer Reviewed
• [Journal Article] Absorption and Emission Spectra of UVB Blocking Methoxy Substituted Cinnamates Investigated by the SAC-CI Method (2009)
  • Author(s): M. Promkatkaew, S. Suramitr, T.K. Karpkird, S. Namuangruk, M. Ehara, S. Hannongbua
  • Journal Title: J. Chem. Phys. 131
  • Peer Reviewed
• [Journal Article] Theoretical Spectroscopy of Inner-shell Electronic Processes and Photochemistry of Fluorecent Molecules (2009)
  • Author(s): M. Ehara, H. Nakatsuji
  • Journal Title: Progress in Theoretical Chemistry and Physics 20 Pages: 103-124
  • Peer Reviewed
• [Journal Article] Low-lying Valence Excited States of Open- shell Triatomic Molecules Studied Using the Electron-attached and Ionized SAC-CI and EOMCC Methodologies (2009)
  • Author(s): M. Ehara, J.R. Gour, P. Piecuch
  • Journal Title: Mol. Phys. 107 Pages: 871-880
  • Peer Reviewed
• [Journal Article] Ab initio Study of the Excited Singlet States of All trans a, w-Diphyenylpolyenes with One to Seven Polyene Double Bonds: Simulation of the Spectral Data within Franck-Condon Approximation (2009)
  • Author(s): W. Mizukami, Y. Kurashige, M. Ehara, T. Yanai, T. Itoh
  • Journal Title: J. Chem. Phys. 131
  • Peer Reviewed
• [Journal Article] Possible Reaction Pathway in Methanol Dehydrogenation on Pt and Ag Surfaces/Clusters Starting from OH Scission: Dipped Adcluster Model Study (2009)
  • Author(s): T. Watanabe, M. Ehara, K. Kuramoto, H. Nakatsuji
  • Journal Title: Surf. Sci. 603 Pages: 641-646
  • Peer Reviewed
• [Journal Article] Relativistic Effect in the K-shell Ionizations: SAC-CI general-R Study Based on DK2 Hamiltonian (2009)
  • Author(s): M. Ehara, K. Kuramoto, H. Nakatsuji
  • Journal Title: Chem. Phys. 356 Pages: 195-198
  • Peer Reviewed
• [Journal Article] Ab initio Study of the Excited Singlet States of All trans a,w-Diphyenylpolyenes with One to Seven Polyene Double Bonds : Simulation of the Spectral Data within Franck-Condon Appmximation (2009)
  • Author(s): W.Mizukami, Y.Kurashige, M.Ehara, T.Yanai, T.Itoh
  • Journal Title: J.Chem.Phys. 131
  • Peer Reviewed
• [Journal Article] Absorption and Emission Spectra of WB Blocking Methoxy Substituted Cinnamates Investigated by the SAC-CI Method (2009)
  • Author(s): M.Promkatkaew, S.Suramitr, T.K.Karpkird, S.Namuangruk, M.Ehaza, S.Hannongbua
  • Journal Title: J.Chem.Phys. 131
  • Peer Reviewed
• [Journal Article] Theoretical Spectroscopy of Inner-shell Electronic Processes and Photochemistry of Fluorescent Molecules (2009)
  • Author(s): M.Ehara, H.Nakatsuji
  • Journal Title: Progress in Theoretical Chemistry and Physics 20, Advances in the Theory of Atomic and Molecular Systems : Dynamics, Spectroscopy, Clusters, and Nanostructiures 20 Pages: 103-124
  • Peer Reviewed
• [Journal Article] High Resolution X-ray Photoelectron Spectroscopy on Nitrogen Molecules (2009)
  • Author(s): K.Ueda, R.Puttner, N.A.Cherepkov, F.Gel'mukhanov, M.Ehara
  • Journal Title: Eur.Phys.J.(special topics) 169 Pages: 95-107
  • Peer Reviewed
• [Journal Article] Possible Reaction Pathway in Methanol Dehydrogenation on Pt and Ag Surfacea/Clusters Starting from OH Scission : Dipped Adcluster Model Study (2009)
  • Author(s): T.Watanabe, M.Ehara, K.Kuramoto, H.Nakatsuji
  • Journal Title: Surf.Sci. 603 Pages: 641-646
  • Peer Reviewed
• [Journal Article] Relativistic Effect in the K-shell Ionizations : SAC-CI general-R Study based on DK2 Hamiltonian (2009)
  • Author(s): M.Ehara, K.Kuramoto, H.Nakatsuji
  • Journal Title: Chem.Phys. 356 Pages: 195-198
  • Peer Reviewed
• [Journal Article] Possible Reaction Pathway in Methanol Oxdation on Pt and Ag Surface Starting from OH Scission : Dipped Adcluster Model Study (2009)
  • Author(s): T.Watanabe, M.Ehara, K.Kuramoto, H.Nakatsuji
  • Journal Title: Surface Science 603 Pages: 641-646
  • Peer Reviewed
• [Journal Article] Low-lying Valence Excited States of CNC, C_2N, N_3, and NCO Studied Using the Electron-attached and Ionized SAC-CI and EOMCC Methodologies (2009)
  • Author(s): M.Ehara, J.R.Gour, P.Piecuch
  • Journal Title: Mol.Phys. (in press.)
  • Peer Reviewed
• [Journal Article] Theoretical Spectroscopy of Inner-shell Electronic Processes and Photochemistry of Fluorecent Molecules (2009)
  • Author(s): M.Ehara, H.Nakatsuji
  • Journal Title: Progress in Theoretical Chemistry and Physics dedicated to the proceedings of the 13th International Workshop on Qunatum Systems in Chemistry and Physics (QSCP-XIII) (in press.)
  • Peer Reviewed
• [Journal Article] Vibration-Induced Suppression of Valence- Rydberg Mixing in the O1s→nsσRydberg Series in N2O (2008)
  • Author(s): T. Tanaka, M. Ehara, H. Nakatsuji, K. Ueda, et al. (12名, 4番目)
  • Journal Title: Phys. Rev. A 77
  • Peer Reviewed
• [Journal Article] Mechanism of the Palladium- Catalyzed Regioselective Silaboration of Allene: Theoretical Study (2008)
  • Author(s): Y. Abe, K. Kuramoto, M. Ehara, H. Nakatsuji, M. Suginome, M. Murakami, Y. Ito
  • Journal Title: Organometallics 27 Pages: 1736-1742
  • Peer Reviewed
• [Journal Article] Electronic Structure and Optical Properties of Chelating Hetero-Atomic Conjugated Molecules : ASAC-CI Study (2008)
  • Author(s): Y.Lu, M.Ehara
  • Journal Title: Theor.Chem.Acc. 129
  • Peer Reviewed
• [Journal Article] Vibration-Induced Suppression of Valence- Rydberg Mixing in the O1s→nsσ Rydberg Series in N_2O (2008)
  • Author(s): T. Tanaka, M.Ehara, H. Nakatsuji, K. Ueda, et al.(12名, 4番目)
  • Journal Title: Phys. Rev A,77
  • Peer Reviewed
• [Journal Article] Vibration-Induced Suppression of Valence-Rydberg Mixing in the O1s→nsσ Rydberg Series in N_2O (2008)
  • Author(s): T.Tanaka, M.Hoshino, H.Kato, M.Ehara, N.Yamada, R.Fukuda, H.Nakatsuji, Y.Tamenori, J.R.Harries, G.Prumper, H.Tanaka, K.Ueda
  • Journal Title: Phys.Rev.A 77
  • Peer Reviewed
• [Journal Article] A Mechanism of the Palladium-Catalyzed Regioselective Silaboration of Allene : A Theoretical Study (2008)
  • Author(s): Y.Abe, K.Kuramoto, M.Ehara, H.Nakatsuji, M.Suginome, M.Murakami, Y.Ito
  • Journal Title: Organometallics 27 Pages: 1736-1742
  • Peer Reviewed
• [Journal Article] Geometry Relaxation after Inner-Shell Electronic Excitations and Ionizations (2008)
  • Author(s): M.Ehara, H.Nakatsuji
  • Journal Title: Coll.Czech.Chem.Commun. 73 Pages: 771-785
  • Peer Reviewed
• [Journal Article] Electronic Transitions in cis- and trans- Dichloroethylenes and in Tetrachloroethylene (2008)
  • Author(s): S.Arulmozhiraja, M.Ehara, H.Nakatsuji
  • Journal Title: J.Chem.Phys 129
  • NAID: 120001462555
  • Peer Reviewed
• [Journal Article] Vibration-Induced Suppression of Valence-Rydberg Mixing in the O1s→nsσ Rydberg Series in N2O (2008)
  • Author(s): T. Tanaka, M. Hoshino, H. Kato, M. Ehara, N. Yamada, R. Fukuda, H. Nakatsuji, Y. Tamenori, J.R. Harries, G. Prumper, H. Tanaka, K. Ueda
  • Journal Title: Phys. Rev. A 77
  • Peer Reviewed
• [Journal Article] Mechanism of the Palladium-Catalyzed Redioselective Silaboration of Allene: Theoretical Study (2008)
  • Author(s): Y. Abe, K. Kuramoto, M. Ehara, H. Nakatsuji, M. Suginome, M. Murakami, Y. Ito
  • Journal Title: Organometallics 27 Pages: 1736-1742
  • Peer Reviewed
• [Journal Article] Investigation of the Electronic Spectra and Excited State Geometries of PPV and PP by the SAC-CI Method (2007)
  • Author(s): B. Saha, M. Ehara, H. Nakatsuji
  • Journal Title: J. Phys. Chem. A 111 Pages: 5473-5481
  • Peer Reviewed
• [Journal Article] Symmetry and Vibrationally Resolved Absorption Spectra Near the O K Edge of N2O: Experiment and Theory (2007)
  • Author(s): T. Tanaka, K. Ueda, M. Ehara, et al. (11名, 8番目)
  • Journal Title: Chem. Phys. Lett. 435 Pages: 182-187
  • Peer Reviewed
• [Journal Article] Active-space SAC-CI and EOM-CC Methods for High Accuracy Calculations of Potential Energy Surfaces of Radicals (2007)
  • Author(s): Y. Ohtsuka, P. Piecuch, J.R. Gour, M. Ehara, H. Nakatsuji
  • Journal Title: J. Chem. Phys. 126
  • Peer Reviewed
• [Journal Article] Investigation of the Electronic Spectra and Excited State Geometries of PPV and PP by the SAC-CI Method (2007)
  • Author(s): B. Saha, M. Ehara, H. Nakatsuji
  • Journal Title: J. Phys. Chem A, 111 Pages: 5473-5481
  • Peer Reviewed
• [Journal Article] Active-space Symmetry-Adapted-Cluster Configuration-Interaction and Equation-of-Motion Coupled-Cluster Methods for High Accuracy Calculations of Potential Energy Surfaces of Radicals (2007)
  • Author(s): Y. Ohtsuka, P. Piecuch, J.R. Gour, M. Ehara, H. Nakatsuji
  • Journal Title: J. Chem. Phys. 126
  • Peer Reviewed
• [Journal Article] Investigation of the Electronic Spectra and Excited State Geometries of Poly-para-Phenylene Vinylene and Poly-para-Phenylene by Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method (2007)
  • Author(s): B. Saha, M. Ehara, H. Nakatsuji
  • Journal Title: J. Phys. Chem. A. 111 Pages: 5473-5481
  • Peer Reviewed
• [Journal Article] Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone: A Theoretical Study (2007)
  • Author(s): Y. Honda, M. Hada, M. Ehara, H. Nakatsuji
  • Journal Title: J. Phys. Chem. A. 111 Pages: 2634-2639
  • Peer Reviewed
• [Journal Article] 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 (2007)
  • Author(s): M. Ehara, S. Fukawa, H. Nakatsuji, D. David, E.Z. Pinkhassik, M. Apostol, J. Michl
  • Journal Title: Chemistry-An Asian Journal 2 Pages: 1007-1019
  • Peer Reviewed
• [Journal Article] Vibrationally resolved C1s and O1s photoelectron spectra of carbon dioxide (2007)
  • Author(s): T.Hatamoto, M.Matsumoto, X.-J.Liu, K.Ueda, M.Hoshino, K.Nakagawa, T.Tanaka, H.Tanaka, M.Ehara, R.Tamaki, H.Nakatsuji
  • Journal Title: Electron Spectrosc.Relat.Phenom. 155 Pages: 54-57
• [Journal Article] Electronic excitations of fluoroethylene (2007)
  • Author(s): S.Arulmozhiraja, M.Ehara, H.Nakatsuji
  • Journal Title: J.Chem.Phys. 126
• [Journal Article] Symmetry and vibrationally resolved absorption spectra near the O K edge of N_2O : experiment and theory (2007)
  • Author(s): T.Tanaka, R.Feifel, H.Tanaka, M.Kitajima, L.Karlsson, K.Ueda, M.Ehara, R.Fukuda, R.Tamaki, H.Nakatsuji
  • Journal Title: Chem.Phys.Lett. 435 Pages: 182-187
• [Journal Article] Vibrationally resolved central and terminal nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule (2007)
  • Author(s): M.Ehara, R.Tamaki, H.Nakatsuji, R.R.Lucchese, J.soderstrom, T.Tanaka, M.Hoshino, M.Kitajima, H.Tanaka, A.De Fanis, K.Ueda
  • Journal Title: Chem.Phys.Lett. 438 Pages: 14-19
• [Journal Article] Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone : A Theoretical Study (2007)
  • Author(s): Y.Honda, M.Hada, M.Ehara, H.Nakatsuji
  • Journal Title: J.Phys.Chem.A (in press)
• [Journal Article] Inrougn-Cage Coupling between subsutuents : Synthesis and varience Ionized states or Bridgehead Disubstituted Parent and Hexafluorinated Bicyclo[l.l.l]pentane Derivatives, C5X6Y2 (2007)
  • Author(s): M.Ehara, S.Fukawa, H.Nakatsuji, D.David, E.Z.Pinkhassik, M.Apostol, J.Michl
  • Journal Title: Chemistry -An Asian Journal (in press)
• [Journal Article] Active-space symmetry-adapted-cluster configuration-interaction for high accuracy calculations of potential energy surfaces of radicals (2007)
  • Author(s): Y.Ohtsuka, P.Piecuch, J.R.Gour, M.Ehara, H.Nakatsuji
  • Journal Title: J.Chem.Phys. (in press)
• [Journal Article] Valence ionized states of 4π-electron molecules with low-lying satellites : n-π^* and π-π^* transitions (2006)
  • Author(s): M.Ehara, M.Nakata, H.Nakatsuji
  • Journal Title: Mol.Phys. 104 Pages: 971-982
• [Journal Article] Vibrationally resolved C and O 1s photoelectron spectra of carbon monoxide (2006)
  • Author(s): M.Matsumoto, K.Ueda, E.Kukk, H.Yoshida, T.Tanaka, M.Kitajima, H.Tanaka, Y.Tamenori, K.Kuramoto, M.Ehara, H.Nakatsuji
  • Journal Title: Chem.Phys.Lett. 417 Pages: 89-93
• [Journal Article] Electronic spectra and photodissociation of vinyl chloride - A SAC-CI study (2006)
  • Author(s): S.Arulmozhiraja, R.Fukuda, M.Ehara, H.Nakatsuji
  • Journal Title: J.Chem.Phys. 124
• [Journal Article] Symmetry-dependent vibrational excitation in N ls photoionization of N_2 : experiment and theory (2006)
  • Author(s): M.Ehara, Nakatsuji, M.Matsumoto, T.Hatamoto, X.-J.Liu, T.Lischke, G.Pruemper, T.Tanaka, C.Makochekanwa, M.Hoshino, H.Tanaka, J.R.Harries, Y.Tamenori, K.Ueda
  • Journal Title: J.Chem.Phys. 124
• [Journal Article] Singly and doubly excited states of butadiene, acrolein, and glyoxal : Geometries and electronic spectra (2006)
  • Author(s): B.Saha, M.Ehara, H.Nakatsuji
  • Journal Title: J.Chem.Phys. 125
• [Journal Article] C1s and O1s photoelectron satellite spectra of CO with the symmetry-dependent vibrational excitations (2006)
  • Author(s): M.Ehara, K.Kuramoto, H.Nakatsuji, M.Hoshino, T.Tanaka, M.Kitajima, H.Tanaka, Y.Tamenori, A.De Fanis, K.Ueda
  • Journal Title: J.Chem.Phys. 125
• [Journal Article] High resolution O 1s photoelectron satellite spectrum of H_2O (2006)
  • Author(s): R.Sankari, M.Ehara, H.Nakatsuji, A.De Fanis, S.Aksela, S.L.Sorensen, M.N.Piancastelli, K.Ueda
  • Journal Title: Chem.Phys.Lett. 422 Pages: 51-57
• [Journal Article] C_4Cl : Bent or linear? (2006)
  • Author(s): S.Arulmozhiraja, M.Ehara, H.Nakatsuji
  • Journal Title: J.Chem.Phys. 125
• [Journal Article] Theoretical Spectroscopy of Inner-shell Electronic Processes and Photochemistry of Fluorecent Molecules
  • Author(s): M. Ehara, H. Nakatsuji
  • Journal Title: Progress in Theoretical Chemistry and Physics (in press) Pages: 23-23
  • Peer Reviewed
• [Journal Article] Low-lying Valence Excited States of Open- shell Triatomic Molecules Studied Using the Electron-attached and Ionized SAC-CI and EOMCC Methodologies
  • Author(s): M. Ehara, J.R. Gour, P. Piecuch
  • Journal Title: Mol. Phys (in press)
  • Peer Reviewed
• [Presentation] Photochemistry of Functional Conjugated Molecules Studied by the SAC-CI Method (2010)
  • Author(s): M.Ehara
  • Organizer: Pure and Applied Chemistry International Conference 2010
  • Place of Presentation: Ubon Ratchathani, Thailand
• [Presentation] Theoretical Fine Spectroscopy and Photo-physical Chemistry (2010)
  • Author(s): M.Ehara
  • Organizer: International Symposium on "MolecularTheory for Real Systems"
  • Place of Presentation: 京都大学福井謙一記念研究センター(京都)
• [Presentation] Core-excitation Induced Isomerization : Theoretical Consideration (2009)
  • Author(s): M.Ehara
  • Organizer: Mini-symposium on Ultrafast ElectronDynamics
  • Place of Presentation: 東北大学多元物質科学研究所(宮城)
  • Year and Date: 2009-10-15
• [Presentation] 次世代の理論分子分光を目指して (2009)
  • Author(s): 江原正博
  • Organizer: シンポジウム-分子科学の未来に向けて-
  • Place of Presentation: 仙台
  • Year and Date: 2009-03-07
• [Presentation] Theoretical Fine Spectroscopy for Valence to Core-electron Chemsitry and Dynamics (2009)
  • Author(s): M. Ehara
  • Organizer: The 4th Asian Pacific Conference of Theoretical & Computational Chemistry
  • Place of Presentation: Port Dickson, Malaysia
• [Presentation] High-precision Theoretical Spectroscopy for Biological Chemosensor, Organic Light - Emitting Diodes, and Inner-shell Electronic Processes (2009)
  • Author(s): M. Ehara
  • Organizer: The 14th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XVI)
  • Place of Presentation: Madrid, Spain
• [Presentation] Theoretical Fine Spectroscopy for Valence to Core-electronChemsitry and Dynamics (2009)
  • Author(s): M.Ehara
  • Organizer: The 4th Asian Pacific Conference of Theoretical & Computational Chemistry
  • Place of Presentation: Port Dickson, Malaysia
• [Presentation] Electronic Structure and Optical Properties of Conjugated Molecules : SAC-CI Study (2009)
  • Author(s): M.Ehara
  • Organizer: International Conference of Computational Methods in Sciences and Engineering
  • Place of Presentation: Rhodes, Greece
• [Presentation] High-precision Theoretical Spectroscopy for Biological Chemosensor, Organic Hght Emitting Diodes, and Innershen Electronic Processes (2009)
  • Author(s): M.Ehara
  • Organizer: The 14th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XVI)
  • Place of Presentation: Madrid, Spain
• [Presentation] "Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes" (2009)
  • Author(s): Masahiro Ehara
  • Organizer: 13th Annual Symposium on Computational Science and Engineering, (ANSCSE13)
  • Place of Presentation: Bangkok, Thailand
• [Presentation] 高精度電子状態理論の開発と応用-理論精密分光と光物性科学への展開- (2008)
  • Author(s): 江原正博
  • Organizer: 第6回京都大学福井謙一記念研究センターシンポジウム
  • Place of Presentation: 京都
  • Year and Date: 2008-12-02
• [Presentation] 理論精密分光:光機能分子から内殻電子過程まで (2008)
  • Author(s): 江原正博
  • Organizer: 集中講義「理論化学特論」
  • Place of Presentation: 金沢
  • Year and Date: 2008-01-29
• [Presentation] Theoretical spectroscopy of the inner-shell electronic processes: SAC-CI study (2008)
  • Author(s): M. Ehara
  • Organizer: The International Workshop on Photoionization (IWP) Uppsala
  • Place of Presentation: Sweden
• [Presentation] Theoretical spectroscopy of the inner-shell electronic processes : SAC-CI study (2008)
  • Author(s): Masahiro Ehara
  • Organizer: The International Workshop on Photoionization (IWP) 2008
  • Place of Presentation: Uppsala, Sweden
• [Presentation] Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes (2008)
  • Author(s): Masahiro Ehara
  • Organizer: The 13th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XIII)
  • Place of Presentation: Lansing, Michigan, USA
• [Presentation] Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes (2007)
  • Author(s): M. Ehara
  • Organizer: Workshop on Nuclei and Mesoscopic Physics
  • Place of Presentation: Michigan, USA
• [Presentation] Theoretical Spectroscopy of Photo-functional Materials, Photo-Biological Materials, and Inner-shell Electronic Processes (2007)
  • Author(s): M. Ehara
  • Organizer: The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry
  • Place of Presentation: Kyoto, Japan
• [Presentation] 高精度励起状態理論の開発と応用 (2007)
  • Author(s): 江原正博
  • Organizer: 特定領域研究「実在系の分子理論」A01班勉強会
  • Place of Presentation: 福岡
• [Book] Development of SAC-CI general-R Method for Theoretical Fine Spectrosocpy(edited by P. Carsky, J. Pittner, J. Paldus) (2010)
  • Author(s): M. Ehara, H. Nakatsuji
  • Publisher: Springer
• [Book] Development of SAC-CI general-R Method for Theoretical Fine Spectrosocpy (2010)
  • Author(s): M.Ehara, H.Nakatsuji
  • Publisher: Recent Progress in Coupled Cluster Methods : Theory and Apphcations, edited by P.Carsky, J.Pittner, J.Paldus(Springer)
• [Book] Electronic Structure and Optical Properties of Conjugated Molecules : SAG CI Study (2009)
  • Author(s): M.Ehara, B.Saha, P.Poolmee, M.Prmkatkaew, S.Hannongbua, Y.Lu, H.Nakatsuji
  • Total Pages: 10
  • Publisher: in AIP (American Institute of Physics) Conference Proceedings, COMPUTATIONIN MODERN SCIENCE AND ENGINEERING : Proceedings of the IntemationalConference on Computational Methods in Science and Engineering 2009
• [Book] 高精度電子状態理論の開発と応用, 化学と工業 (2008)
  • Author(s): 江原正博
  • Publisher: 日本化学会
• [Book] 高精度電子状態理論の開発と応用, 、化学と工業6月号 (2008)
  • Author(s): 江原正博
  • Publisher: 日本化学会
• [Book] Photochemistry of Biological Chemosensors, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes (2008)
  • Author(s): M.Ehara, H.Nakatsuji
  • Publisher: in AIP (American Institute of Physics) Conference Proceedings 995, Proceedings of the Workshop on Nuclei and Mesoscopic Physics (WNMP 2007)
• [Book] 化学と工業,6月号 (2008)
  • Author(s): 江原正博
  • Publisher: 日本化学会
• [Book] 量子化学計算, 表面物性工学ハンドブック (2007)
  • Author(s): 中辻博, 江原正博
  • Publisher: 丸善
• [Remarks] 研究室HP
  • URL: http://tc.ims.ac.jp
• [Remarks]
  • URL: http://tc.ims.ac.jp/research-j.html
• [Remarks] 研究室HP
  • URL: http://tc.ims.ac.jp