高精度電子状態理論の開発と励起状態化学への展開

• 研究課題/領域番号: 18066007
• 研究種目: 特定領域研究
• 配分区分: 補助金
• 審査区分: 理工系
• 研究機関: 大学共同利用機関法人自然科学研究機構(岡崎共通研究施設) (2008-2009); 京都大学 (2006-2007)
• 研究代表者: 江原 正博 大学共同利用機関法人自然科学研究機構(岡崎共通研究施設), 計算科学研究センター, 教授 (80260149)
• 研究期間 (年度): 2006 – 2009
• 研究課題ステータス: 完了 (2009年度)
• 配分額: 15,000千円 (直接経費: 15,000千円); 2009年度: 3,100千円 (直接経費: 3,100千円); 2008年度: 4,200千円 (直接経費: 4,200千円); 2007年度: 4,200千円 (直接経費: 4,200千円); 2006年度: 3,500千円 (直接経費: 3,500千円)
• キーワード: 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

研究概要

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。

研究成果

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