Ehara Masahiro 江原正博

… Alternative Names

EHARA Masahiro 江原正博

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Researcher Number	80260149
Other IDs
External Links
Affiliation (Current)	2025: 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
Affiliation (based on the past Project Information) *help	2008 – 2024: National Institutes of Natural Sciences Okazaki Research Facilities, 計算科学研究センター, 教授 2014: 京都大学, 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), 教授 2013 – 2014: 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, 教授 2012: 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), その他部局等, 教授 2010 – 2011: 自然科学研究機構, 計算科学研究センター, 教授 … More 2009: National Institutes of Natural Sciences Okazaki Research Facilities, 計算科学研究センター, 教授 2006 – 2007: 京都大学, 工学研究科, 准教授 2002 – 2006: Kyoto University, Graduate School of Engineering, Associate Professor, 工学研究科, 助教授 1996 – 2001: 京都大学, 工学研究科, 助手 Less
Review Section/Research Field	Principal Investigator Physical chemistry / Transformative Research Areas, Section (II) / Basic Section 32020:Functional solid state chemistry-related / Science and Engineering / 工業物理化学 / Science and Engineering Except Principal Investigator Chemistry / Basic Section 27030:Catalyst and resource chemical process-related / Transformative Research Areas, Section (II) / Broad Section E / Physical chemistry / Science and Engineering
Keywords	Principal Investigator 量子逆設計理論 / 不均一系触媒 / キラル光物性 / 強相関電子系 / 共鳴状態 / 表面光化学 / 内殻電子過程 / 電子状態理論 / キラル秩序化・機能化 / 分子集合系 … More / 金属ナノクラスター / キラル動的制御 / キラル機能化・秩序化 / 局在表面プラズモン / 螺旋光 / 量子状態理論 / 近赤外発光 / カーボンナノチューブ / 光機能システム / 燃料電池 / 担持微粒子触媒 / 合金微粒子 / 電子移動励起 / 極限圧力状態 / 電子共鳴状態 / 光機能分子 / ナノ・バイオ系 / 複雑量子状態 / キラル自己組織化 / キラル反応場 / 超分子キラリティー / アシンメトリ反応場 / 自己組織化 / 非対称反応場 / 超分子アシンメトリー / 円二色性 / 円偏光発光 / 金属ナノ粒子 / 凝集誘起発光 / 多孔性分子結晶 / キラル基礎理論 / Finite perturbation method / Excited-state dynamics / Ionized states / Relativistic effect / Aromatic compounds / SAC-Cl method / MCD spectra / Excited states / 有限摂動法 / 励起状態ダイナミクス / イオン化状態 / 相対論的効果 / 芳香族化合物 / SAC-CI法 / MCDスペクトル / 励起状態 / 電子誘起反応 / 太陽電池光増感 / 大規模系電子励起状態 / 多電子過程 / 強相関電子状態 / 脱励起過程 / オージェ過程 / 有機EL 素子 / 表面触媒反応 / 理論精密分光 / 生体化学センサー / 有機EL素子 / 光機能性材料 … More Except Principal Investigator SAC / 励起状態 / 相対論的量子化学 / 巨大分子系 / 一電子移動反応 / 担持金属触媒 / 生物物理学 / 物理化学 / 物質制御 / 近接場光学 / 特異点光学 / プラズモニクス / キラル秩序化 / 軌道角運動量 / 光渦 / キラル結晶化 / 光マニピュレーション / 光物性物理学 / キラル物質科学 / 超螺旋光 / キラリティ / 三重項 / シングレット・フィッション / フォトン・アップコンバージョン / 励起三重項 / 自己組織化 / direct determination of density matrix / reactions on surface / magnetic quantum chemistry / relativistic quantum chemistry / biological quantum chemistry / photosynthetic reaction / molecular excited states / exact wave function / 相対理論的量子化学 / 密度方程式 / 多電子系の厳密解 / 電子密度方程式 / 電子移動過程 / 解析的エネルギー微分法 / 密度行列の変分的解法 / 励起分子 / シュレディンガー方程式の厳密解 / 密度行列の直接決定法 / 表面反応 / 磁気量子化学 / 生物量子化学 / 光合成反応 / 励起分子の理論 / シュレディンガー方程式の一般的解法 / Quantum Chemistry / Acceleration / Vectorization / Porphirin / Excited state / Photosynthesis / SAC-Cl method / プログラム / 量子化学 / 高速化 / ベクトル化 / ポルフィリン / 光合成 / SAC-CI法 / ナノ分子系 / d電子系 / 多核金属錯体 / 触媒反応機構 / d-電子系 / 高精度大規模電子状態法 / 超原子価結合 / 多核遷移金属錯体 / 分子機能 / ｄ電子系 / 高精度大規模電子状態計算法 / 触媒反応 / 高周期典型元素 / 複合電子系 / 計算化学 / 触媒作用 / 反応性 / 分子物性 / 結合性 / 高周期典型元素化合物 / 遷移金属化合物 / d電子 / 電子状態理論 / 遷移金属錯体 / 凝縮系 / 生命量子論 / 理論精密分光学 / シュレーディンガー方程式の厳密解 / 化学原理 Less

Design and Development of Supported Metal Catalysts enabling the Control of Single-Electron Transfer and Application to Utilization of Unutilized Resources
- Principal Investigator
  
  三浦大樹
- Project Period (FY)
  2024 – 2026
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 27030:Catalyst and resource chemical process-related
- Research Institution
  Tokyo Metropolitan University
Revolution of chiral materials science using helical light fields
- Principal Investigator
  
  尾松孝茂
- Project Period (FY)
  2022 – 2026
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  Chiba University
Quantum inverse design theory for the chiroptical properties based on helical light fieldsPrincipal Investigator
- Principal Investigator
  
  江原正博
- Project Period (FY)
  2022 – 2026
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  Okazaki Research Facilities, National Institutes of Natural Sciences
Molecular Systems Chemistry for the Efficient Utilization of Photon Energy
- Principal Investigator
  
  君塚信夫
- Project Period (FY)
  2020 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Review Section
  
  Broad Section E
- Research Institution
  Kyushu University
Advanced Electronic Structure Theory Study on Heterogeneous Catalysts and Photofunctional SystemsPrincipal Investigator
- Principal Investigator
  
  Ehara Masahiro
- Project Period (FY)
  2020 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32020:Functional solid state chemistry-related
- Research Institution
  Okazaki Research Facilities, National Institutes of Natural Sciences
Theoretical Study on the Structures, Properties and Reactions of Supramolecules including Asymmetric CoordinationPrincipal Investigator
- Principal Investigator
  
  Ehara Masahiro
- Project Period (FY)
  2016 – 2020
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Okazaki Research Facilities, National Institutes of Natural Sciences
Developments of Electronic Structure Theories for Complex Systems and Applications to Nano-Bio SystemsPrincipal Investigator
- Principal Investigator
  
  Ehara Masahiro
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Okazaki Research Facilities, National Institutes of Natural Sciences
Developments and Applications of Electronic Structure Theory for Strongly Correlated Systems and Resonance StatesPrincipal Investigator
- Principal Investigator
  
  EHARA MASAHIRO
- Project Period (FY)
  2012 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Okazaki Research Facilities, National Institutes of Natural Sciences
Theoretical Study of Complex Electronic Systems Including d Electron : Fundamental Understanding and Prediction by New Electronic Structure Calculation Method for Large Systems
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  2010 – 2014
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Science and Engineering
  Chemistry
- Research Institution
  Kyoto University
Highly accurate theoretical spectroscopy for inner-shell electronic processesPrincipal Investigator
- Principal Investigator
  
  EHARA Masahiro
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  National Institutes of Natural Sciences Okazaki Research Facilities
Development of Highly Accurate Electronic Structure Theories and Applications to Excited-State ChemistryPrincipal Investigator
- Principal Investigator
  
  EHARA Masahiro
- Project Period (FY)
  2006 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  National Institutes of Natural Sciences Okazaki Research Facilities
  Kyoto University
量子的化学原理の深化と実現
- Principal Investigator
  
  NAKATSUJI Hiroshi
- Project Period (FY)
  2002 – 2006
- Research Category
  
  Grant-in-Aid for Creative Scientific Research
- Research Institution
  Kyoto University
MCD spectra of biological molecules and functional molecules: theoretical studyPrincipal Investigator
- Principal Investigator
  
  EHARA Masahiro
- Project Period (FY)
  2001 – 2002
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  工業物理化学
- Research Institution
  KYOTO UNIVERSITY
Construction and development of the future field of theoretical chemistry
- Principal Investigator
  
  NAKATSUJI Hiroshi
- Project Period (FY)
  1998 – 2001
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Chemistry
- Research Institution
  KYOTO UNIVERSITY
Development of the large scale computational program system based on the SAC-CI method
- Principal Investigator
  
  NAKATSUJI Hiroshi
- Project Period (FY)
  1995 – 1997
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  KYOTO UNIVERSITY

[Book] Far and Deep Ultraviolet Spectroscopy -- Beyond Conventional Photonics2015
- Author(s)
  Y. Morisawa, M. Ehara
- Total Pages
  174
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-24350017
[Book] 高精度電子状態理論による光機能分子の物性化学,未来材料2012
- Author(s)
  江原正博,福田良一
- Publisher
  エヌ・ティー・エス
- Data Source
  KAKENHI-PROJECT-21350019
[Book] Development of SAC-CI general-R Method for Theoretical Fine Spectrosocpy, in Recent Progress in Coupled Cluster Methods : Theory and Applications2010
- Author(s)
  M. Ehara, H. Nakatsuji
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-21350019
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Book] Development of SAC-CI general-R Method for Theoretical Fine Spectrosocpy2010
- 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)
- Data Source
  KAKENHI-PROJECT-18066007
[Book] Development of SAC-CI general-R Method for Theoretical Fine Spectroscopy in Recent Progress in Coupled Cluster Methods : Theory and Applications2010
- Author(s)
  M.Ehara, H.Nakatsuji
- Total Pages
  34
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-21350019
[Book] Electronic Structure and Optical Properties of Conjugated Molecules : SAG CI Study2009
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Book] Photochemistry of Biological Chemosensors, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes2008
- 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)
- Data Source
  KAKENHI-PROJECT-18066007
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Book] 化学と工業,6月号2008
- Author(s)
  江原正博
- Publisher
  日本化学会
- Data Source
  KAKENHI-PROJECT-18066007
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Book] "SAC-CI method applied to molecular spectroscopy" in "Theory and Applications of Computational Chemistry : The First 40 Years"2005
- Author(s)
  M.Ehara, J.Hasegawa, H.Nakatsuji
- Publisher
  Elsevier Science (in press)
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Induced chirality at the surface: fixation of a dynamic MP invertible helical Co3 complex on SiO22024
- Author(s)
  Muratsugu Satoshi、Sawaguchi Kana、Shiraogawa Takafumi、Chiba Shunsuke、Sakata Yoko、Shirai Sora、Baba Hiroshi、Ehara Masahiro、Akine Shigehisa、Tada Mizuki
- Journal Title
  
  Chemical Communications
  
  Volume: 60 Issue: 15 Pages: 2094-2097
- DOI
  10.1039/d3cc05534e
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-23K20034, KAKENHI-PLANNED-22H05133, KAKENHI-PROJECT-23K26665, KAKENHI-PROJECT-23K26666
[Journal Article] Investigation of the Suzuki-Miyaura Cross-Coupling Reaction on a Palladium H-beta Zeolite with DFT Calculations2024
- Author(s)
  B. Boekfa, T. Maihom, M. Ehara, J. Limtrakul
- Journal Title
  
  Sci. Rep.
  
  Volume: 14 Issue: 1 Pages: 611-611
- DOI
  10.1038/s41598-023-51116-x
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-22H05133
[Journal Article] Synergistic Surface Modification of Tin?Lead Perovskite Solar Cells2023
- Author(s)
  Hu Shuaifeng、Zhao Pei、Nakano Kyohei、Oliver Robert D. J.、Pascual Jorge、Smith Joel A.、Yamada Takumi、Truong Minh Anh、Murdey Richard、Shioya Nobutaka、Hasegawa Takeshi、Ehara Masahiro、Johnston Michael B.、Tajima Keisuke、Kanemitsu Yoshihiko、Snaith Henry J.、Wakamiya Atsushi
- Journal Title
  
  Advanced Materials
  
  Volume: 35 Issue: 9 Pages: 2208320-2208320
- DOI
  10.1002/adma.202208320
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K18979, KAKENHI-PROJECT-22K14604, KAKENHI-PROJECT-22K14744, KAKENHI-PROJECT-19H05465, KAKENHI-PROJECT-20H02718, KAKENHI-PROJECT-21J14762, KAKENHI-PROJECT-19K15602, KAKENHI-PROJECT-20K22531, KAKENHI-PROJECT-21H04699
[Journal Article] Control of Functionalized Single-Walled Carbon Nanotube Photoluminescence via Competition between Thermal Rearrangement and Elimination2023
- Author(s)
  Y. Maeda, R. Morooka, P. Zhao, M. Yamada, M. Ehara
- Journal Title
  
  Chem. Commun.
  
  Volume: 59 Issue: 78 Pages: 11648-11651
- DOI
  10.1039/d3cc02965d
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-22H05133, KAKENHI-PROJECT-21H01759
[Journal Article] 281.Photoluminescence Properties of Single-Walled Carbon Nanotubes Influenced by the Tether Length of Reagents with Two Reactive Sites2023
- Author(s)
  Y. Konno, R. Morooka, T. Morishita, P. Zhao, N. Miyasaka, K. Ono, A. Noda, D. Uchida, R. Iwasaki, M. Yamada, M. Ehara, Y. Maeda
- Journal Title
  
  Chem. Eur. J
  
  Volume: --- Issue: 36
- DOI
  10.1002/chem.202300766
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22H05133, KAKENHI-PROJECT-21H01759
[Journal Article] Theoretical Insights into the Support Effect on the NO Activation over Platinum-Group Metal Catalysts2023
- Author(s)
  P. Zhao, M. Ehara
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 158 Issue: 13
- DOI
  10.1063/5.0145586
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-22H05133, KAKENHI-PROJECT-20H02718
[Journal Article] Selective Emergence of Photoluminescence at Telecommunication Wavelengths from Cyclic Perfluoroalkylated Carbon Nanotubes2023
- Author(s)
  Y. Maeda, Y. Suzuki, Y. Konno, P. Zhao, N. Kikuchi, M. Yamada, M. Mitsuishi, A. T. H. Dao, H. Kasai, M. Ehara
- Journal Title
  
  Commun. Chem.
  
  Volume: 6 Issue: 1 Pages: 159-159
- DOI
  10.1038/s42004-023-00950-1
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-22H05133, KAKENHI-PROJECT-21H01759
[Journal Article] Controlling Near-Infrared Photoluminescence Properties of Single-Walled Carbon Nanotubes by Substituent Effect in Stepwise Chemical Functionalization2023
- Author(s)
  Y. Maeda, R. Morooka, P. Zhao, D. Uchida, Y. Konno, M. Yamada, M. Ehara
- Journal Title
  
  J. Phys. Chem. C.
  
  Volume: 127 Issue: 5 Pages: 2360-2370
- DOI
  10.1021/acs.jpcc.2c06153
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-22H05133, KAKENHI-PROJECT-20H02718, KAKENHI-PROJECT-21H01759
[Journal Article] Photoluminescence control by atomically precise surface metallization of C-centered hexagold(I) clusters using N-heterocyclic carbenes2023
- Author(s)
  Zhen Lei, Pei Zhao, Xiaoli Pei, Hitoshi Ube, Masahiro Ehara, Mitsuhiko Shionoya
- Journal Title
  
  Chemical Science
  
  Volume: 14 Issue: 23 Pages: 11025-11029
- DOI
  10.1039/d3sc01976d
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K17365, KAKENHI-PROJECT-21H05022, KAKENHI-PLANNED-22H05133
[Journal Article] Clarifying the Electronic Structure of Anion-templated Silver Nanoclusters by Optical Absorption Spectroscopy and Theoretical Calculation2023
- Author(s)
  Y. Horita, S. Hossain, M. Ishimi, P. Zhao, M. Sera, T. Kawawaki, S. Takano, Y. Niihori, T. Nakamura, T. Tsukuda, M. Ehara, Y. Negishi
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 145 Issue: 43 Pages: 23533-23540
- DOI
  10.1021/jacs.3c07194
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-22K19012, KAKENHI-PLANNED-22H05133
[Journal Article] Acceleration and deceleration of chirality inversion speeds in a dynamic helical metallocryptand by alkali metal ion binding2023
- Author(s)
  Ikbal Sk Asif、Zhao Pei、Ehara Masahiro、Akine Shigehisa
- Journal Title
  
  Science Advances
  
  Volume: 9 Issue: 44
- DOI
  10.1126/sciadv.adj5536
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-23K17928, KAKENHI-PLANNED-22H05133, KAKENHI-PUBLICLY-23H04021, KAKENHI-PROJECT-23K26665
[Journal Article] Substrate-Specific Activation and Long-Range Olefin Migration Catalysis at the Pd Centers in a Porous Metal-Macrocycle Framework2022
- Author(s)
  M. Han, S. Tashiro, T. Shiraogawa, M. Ehara, M. Shionoya
- Journal Title
  
  Bull. Chem. Soc. Jpn
  
  Volume: 95 Issue: 9 Pages: 1303-1307
- DOI
  10.1246/bcsj.20220185
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20H02718, KAKENHI-PROJECT-22KJ0003
[Journal Article] Understanding Electronic Structures, Chemical Bonding, and Fluxional Behavior of Lu2@C2n (2n = 76 - 88) by a Theoretical Study2022
- Author(s)
  Y. Shui, G. Pei, P. Zhao, M. Xiong, S. Li, M. Ehara, T. Yang
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 157 Issue: 18
- DOI
  10.1063/5.0100652
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Cluster-Geometry-Associated Metal-Metal Bonding in Trimetallic Carbide Clusterfullerenes2022
- Author(s)
  S. Hu, P. Zhao, B. Li, P. Yu, L. Yang, M. Ehara, P. Jin, T. Akasaka, X. Lu
- Journal Title
  
  Inorg. Chem.
  
  Volume: 61 Issue: 29 Pages: 11277-11283
- DOI
  10.1021/acs.inorgchem.2c01399
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718, KAKENHI-PROJECT-20K05469
[Journal Article] Asymmetric Twisting of <i>C</i>-Centered Octahedral Gold(I) Clusters by Chiral <i>N</i>-Heterocyclic Carbene Ligation2022
- Author(s)
  Pei Xiao-Li、Zhao Pei、Ube Hitoshi、Lei Zhen、Nagata Koichi、Ehara Masahiro、Shionoya Mitsuhiko
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 144 Issue: 5 Pages: 2156-2163
- DOI
  10.1021/jacs.1c10450
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-19H04687, KAKENHI-PLANNED-16H06509, KAKENHI-PROJECT-20H02718, KAKENHI-PROJECT-21K14638, KAKENHI-INTERNATIONAL-16K21733, KAKENHI-ORGANIZER-16H06508, KAKENHI-WRAPUP-21H00453, KAKENHI-PROJECT-21H05022
[Journal Article] Single Atom Alloys vs Phase Separated Alloys in Cu, Ag, and Au atoms with Ni(111) and Ni, Pd, and Pt atoms with Cu(111): A Theoretical Exploration2022
- Author(s)
  J. Yin, M. Ehara, S. Sakaki
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 24 Issue: 17 Pages: 10420-10438
- DOI
  10.1039/d2cp00578f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Self‐Regulated Pathway‐Dependent Chirality Control of Silver Nanoclusters2022
- Author(s)
  T. Nakashima, R. Tanibe, H. Yoshida, M. Ehara, M. Kuzuhara, T. Kawai
- Journal Title
  
  Angew. Chem. Int. Ed.
  
  Volume: 61 Issue: 34
- DOI
  10.1002/anie.202208273
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H02718, KAKENHI-PROJECT-20H02815, KAKENHI-PROJECT-23K23320
[Journal Article] Inverse Design of Molecule-Metal Nanoparticle Systems Interacting with light for the Desired Photophysical Properties2022
- Author(s)
  T. Shiraogawa, G. Dall’Osto, R. Cammi, M. Ehara, S. Corni
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 24 Issue: 37 Pages: 22768-22777
- DOI
  10.1039/d2cp02870k
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-22H05133, KAKENHI-PROJECT-20H02718, KAKENHI-PROJECT-22KJ0003
[Journal Article] Surface Modification of MCr2O4 (M = Mg and Zn) by Cu-Doping: Theoretical Prediction and Experimental Observation of Enhanced Catalysis for CO Oxidation2022
- Author(s)
  P. Zhao, K. Ueda, R. Sakai, M. Ehara, A. Satsuma, S. Sakaki
- Journal Title
  
  Appl. Sur. Sci.
  
  Volume: 605 Pages: 154681-154681
- DOI
  10.1016/j.apsusc.2022.154681
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] N-Heterocyclic carbene-based C-centered Au(I)-Ag(I) clusters with intense phosphorescence and organelle-selective translocation in cells2022
- Author(s)
  Lei Zhen、Endo Mizuki、Ube Hitoshi、Shiraogawa Takafumi、Zhao Pei、Nagata Koichi、Pei Xiao-Li、Eguchi Tomoya、Kamachi Toshiaki、Ehara Masahiro、Ozawa Takeaki、Shionoya Mitsuhiko
- Journal Title
  
  Nature Communications
  
  Volume: 13 Issue: 1 Pages: 4288-4288
- DOI
  10.1038/s41467-022-31891-3
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K14638, KAKENHI-PROJECT-20H02718, KAKENHI-PROJECT-22KJ0003, KAKENHI-INTERNATIONAL-16K21733, KAKENHI-ORGANIZER-16H06508, KAKENHI-PROJECT-21H05022, KAKENHI-PROJECT-19H00900, KAKENHI-WRAPUP-21H00453, KAKENHI-PROJECT-22H00322
[Journal Article] Enhanced oxygen reduction activity of size-selected platinum subnanocluster catalysts: Ptn (n = 3-9)2022
- Author(s)
  Ohnuma Akira、Takahashi Koki、Tsunoyama Hironori、Inoue Tomoya、Zhao Pei、Velloth Archana、Ehara Masahiro、Ichikuni Nobuyuki、Tabuchi Masao、Nakajima Atsushi
- Journal Title
  
  Catalysis Science and Technology
  
  Volume: 12 Issue: 5 Pages: 1400-1407
- DOI
  10.1039/d1cy00573a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H00890, KAKENHI-PROJECT-20H02718
[Journal Article] The Emergence of Intense Near-infrared Photoluminescence by Photoactivation of Silver Nanoclusters2021
- Author(s)
  W. Ishii, S. Katao, Y. Nishikawa, Y. Okajima, A. Hatori, M. Ehara, T. Kawai, T. Nakashima
- Journal Title
  
  Chem. Commun
  
  Volume: 57 Issue: 53 Pages: 6483-6486
- DOI
  10.1039/d1cc02119b
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20H02718, KAKENHI-PROJECT-22KF0260
[Journal Article] AFX Zeolite for Use as a Support of NH3-SCR Catalyst Mining through AICE Joint Research Project of Industries-Academia-Academia2021
- Author(s)
  Ogura Masaru、Shimada Yumiko、Ohnishi Takeshi、Nakazawa Naoto、Kubota Yoshihiro、Yokoi Toshiyuki、Ehara Masahiro、Shimizu Kenichi、Tsunoji Nao
- Journal Title
  
  Catalysts
  
  Volume: 11 Issue: 2 Pages: 163-163
- DOI
  10.3390/catal11020163
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20K15090, KAKENHI-PROJECT-20H02718
[Journal Article] Lithium-Bromine Exchange Reaction on C60: First Theoretical Proposal of Stable Singlet Fullerene Carbene without Heteroatom2021
- Author(s)
  M. Li, Y. Zhao, K. Yuan, Y. Han, J. Zhang, Y. Wu, M. Ehara, S. Nagase, X. Zhao
- Journal Title
  
  Org. Chem. Frontier
  
  Volume: 8 Issue: 7 Pages: 1551-1562
- DOI
  10.1039/d0qo01589j
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Attenuated Total Reflection-Far-Ultraviolet Spectroscopy and Quantum Chemical Calculation Study of the Electronic Structure of Top Surface and Bulk of Polyethylenes with Different Crystallinity2021
- Author(s)
  Y. Morisawa, E. Tanimura, M. Ehara, H. Sato
- Journal Title
  
  Appl. Spectrosc.
  
  Volume: 75 Issue: 8 Pages: 971-979
- DOI
  10.1177/00037028211013425
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] A Comparative Study of [Ag11(iPrS)9(dppb)3]2+ and [Ag15S(sBuS)12(dppb)3]+: Templating effect on Structure and Photoluminescence2021
- Author(s)
  Y.-L. Shen, P. Zhao, J. Jin, J. Han, C. Liu, Z. Liu, M. Ehara, Y.-P. Xie, X. Lu
- Journal Title
  
  Dalton Trans.
  
  Volume: 50 Issue: 30 Pages: 10561-10566
- DOI
  10.1039/d1dt01111a
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Stabilities, Electronic Structures, and Bonding Properties of 20-Electron Transition Metal Complexes (Cp)2TMO and their One-Dimensional Sandwich Molecular Wires (Cp = C5H5, C5(CH3)H4, C5(CH3)5; TM = Cr, Mo, W)2021
- Author(s)
  S. Xu, M. Li, G. Pei, P. Zhao, X. Zhao, G. Wu, C. Kong, Z. Yang, M. Ehara, T. Yang
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 125 Issue: 3 Pages: 721-730
- DOI
  10.1021/acs.jpca.0c07402
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-20H02718
[Journal Article] Theoretical Study of the Propene Combustion Catalysis of Chromite Spinels: Reaction Mechanism and Relation between the Activity and Electronic Structure of Spinels2021
- Author(s)
  P. Zhao, M. Ehara, A. Satsuma, S. Sakaki
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 125 Issue: 47 Pages: 25983-26002
- DOI
  10.1021/acs.jpcc.1c06760
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Theoretical Study of NO Dissociative Adsorption onto 3d Metal Particles M55 (M = Fe, Co, Ni, and Cu): Relation between the Reactivity and Position of the Metal Element in the Periodic Table2021
- Author(s)
  Nozomi Takagi, Masahiro Ehara, and Shigeyoshi Sakaki
- Journal Title
  
  ACS Omega
  
  Volume: 6 Issue: 7 Pages: 4888-4898
- DOI
  10.1021/acsomega.0c05838
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05386, KAKENHI-PROJECT-20H02718
[Journal Article] Origin of the Aggregation-Induced Phosphorescence of Platinum(II) Complexes: The Role of Metal-Metal Interactions on Emission Decay in the Crystalline State2021
- Author(s)
  Ryo Inoue, Takeshi Naota, Masahiro Ehara
- Journal Title
  
  Chem. Asian J.
  
  Volume: 16 Issue: 20 Pages: 3129-3140
- DOI
  10.1002/asia.202100887
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K15250, KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-20H02718, KAKENHI-PROJECT-20H02753
[Journal Article] Catalytic Oxidation of Benzyl Alcohol to Benzaldehyde on Au8 and Au6Pd2 Clusters: A DFT Study on the Reaction Mechanism2021
- Author(s)
  J. Kodchasee, C. Chanloi, P. Khemthong, B. Uapipatanakul, M. Ehara, K. Bobuatong
- Journal Title
  
  Catalysts
  
  Volume: 11 Issue: 6 Pages: 720-720
- DOI
  10.3390/catal11060720
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Oxidation and Storage Mechanisms for Nitrogen Oxides on Variously Terminated (001) Surfaces of SrFeO3-δ and Sr3Fe2O7-δ Perovskites2021
- Author(s)
  Takamatsu Akihiko、Tamai Kazuki、Hosokawa Saburo、Tanaka Tsunehiro、Ehara Masahiro、Fukuda Ryoichi
- Journal Title
  
  ACS Applied Materials & Interfaces
  
  Volume: 13 Issue: 6 Pages: 7216-7226
- DOI
  10.1021/acsami.0c20724
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05749, KAKENHI-PROJECT-20H02718
[Journal Article] Selective Catalytic Reduction of NO with NH3 over Cu-Exchanged CHA, GME, and AFX Zeolites: A DFT Study2021
- Author(s)
  P. Zhao, B. Boekfa, K. Shimizu, M. Ogura, M. Ehara
- Journal Title
  
  Catal. Sci. Tech.
  
  Volume: 11 Issue: 5 Pages: 1780-1790
- DOI
  10.1039/d0cy02342f
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-20H02718
[Journal Article] Lifetimes of Be32- and Mg32- Cluster Dianions2021
- Author(s)
  J. U. Davis, Jr., Q.M. Phung, T. Yanai, M. Ehara, T. Sommerfeld
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 125 Issue: 17 Pages: 3579-3588
- DOI
  10.1021/acs.jpca.1c00770
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-20H02718
[Journal Article] Mechanistic Studies on Photoinduced Catalytic Olefin Migration Reactions at the Pd(II) Centers of a Porous Crystal, Metal-Macrocycle Framework2021
- Author(s)
  H. Yonezawa, T. Shiraogawa, M. Han, S. Tashiro, M. Ehara, M. Shionoya
- Journal Title
  
  Chemistry Asian Journal
  
  Volume: 16 Issue: 3 Pages: 202-205
- DOI
  10.1002/asia.202001306
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-INTERNATIONAL-16K21733, KAKENHI-PUBLICLY-18H04502, KAKENHI-PROJECT-19J14059, KAKENHI-PLANNED-16H06509, KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-20H02718
[Journal Article] Theoretical Insight into Oxidation Catalysis of Chromite Spinel MCr2O4 (M=Mg, Co, Cu, and Zn): Volcano Plot for Oxygen-vacancy Formation and Catalytic Activity2021
- Author(s)
  P. Zhao, M. Ehara, A. Satsuma, S. Sakaki
- Journal Title
  
  J. Catal.
  
  Volume: 393 Pages: 30-41
- DOI
  10.1016/j.jcat.2020.11.006
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Facet-Dependent Catalytic Activity of Anatase TiO2 for the Selective Catalytic Reduction of NO with NH3: A Dispersion-Corrected Density Functional Theory Study2021
- Author(s)
  A. Junkaew, M. Ehara, L. Huang, S. Namuangruk
- Journal Title
  
  Appl. Catal. A
  
  Volume: 623 Pages: 118250-118250
- DOI
  10.1016/j.apcata.2021.118250
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Substitution Effect on the Nonradiative Decay and trans → cis Photoisomerization route: A Guideline to Develop Efficient Cinnamate Based Sunscreens2021
- Author(s)
  S. Kinoshita, Y. Harabuchi, Y. Inokuchi, S. Maeda, M. Ehara, K. Yamazaki, T. Ebata
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 23 Issue: 2 Pages: 834-845
- DOI
  10.1039/d0cp04402d
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-20H02718, KAKENHI-PUBLICLY-21H05429, KAKENHI-PROJECT-20H00374
[Journal Article] Combination of a Voronoi-type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications2020
- Author(s)
  Q. M. Phung, Y. Komori, T. Yanai, T. Sommerfeld, M. Ehara
- Journal Title
  
  J. Chem. Theory Comput
  
  Volume: - Issue: 4 Pages: 2606-2616
- DOI
  10.1021/acs.jctc.9b01032
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Journal Article] Pt-Pd Nanoalloy for the Unprecedented Activation of Carbon-Fluorine Bond at Low Temperature2020
- Author(s)
  R. N. Dhital, K. Nomura, Y. Sato, S. Haesuwannakij, M. Ehara, H. Sakurai
- Journal Title
  
  Bull. Chem. Soc. Jpn.
  
  Volume: 93 Issue: 10 Pages: 1180-1185
- DOI
  10.1246/bcsj.20200112
- NAID
  130007926133
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Importance of the Pd and Surrounding Sites in Hydrosilylation of Internal Alkynes by Palladium?Gold Alloy Catalyst2020
- Author(s)
  Sadhukhan Tumpa、Junkaew Anchalee、Zhao Pei、Miura Hiroki、Shishido Tetsuya、Ehara Masahiro
- Journal Title
  
  Organometallics
  
  Volume: 39 Issue: 4 Pages: 528-537
- DOI
  10.1021/acs.organomet.9b00745
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K15362, KAKENHI-PLANNED-16H06511, KAKENHI-PLANNED-17H06443, KAKENHI-PROJECT-17H03459
[Journal Article] DFT/TD-DFT Investigation on the Photoinduced Electron Transfer of Diruthenium and Viologen Complexes2020
- Author(s)
  M. Promkatkaew, S. Suramitr, T. Karpkird, M. Ehara, S. Hannongbua
- Journal Title
  
  J. Lumin.
  
  Volume: 222 Pages: 117121-117121
- DOI
  10.1016/j.jlumin.2020.117121
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Journal Article] Theoretical study on 31P NMR chemical shifts of phosphorus-modified CHA zeolites2020
- Author(s)
  Zhao Pei、Boekfa Bundet、Nishitoba Toshiki、Tsunoji Nao、Sano Tsuneji、Yokoi Toshiyuki、Ogura Masaru、Ehara Masahiro
- Journal Title
  
  Microporous and Mesoporous Materials
  
  Volume: 294 Pages: 109908-109908
- DOI
  10.1016/j.micromeso.2019.109908
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18KK0136, KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-17K17906
[Journal Article] Theoretical Insight into Thermodynamically Optimal U@C84: Three-Electron Transfer Rather Than Four-Electron Transfer2020
- Author(s)
  Y.-X. Zhao, K. Yuan, Y.-B. Han, M.-Y. Li, M. Ehara, X. Zhao
- Journal Title
  
  Inorg. Chem.
  
  Volume: 59 Issue: 17 Pages: 12650-12658
- DOI
  10.1021/acs.inorgchem.0c01756
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Reaction Mechanism, Norbornene and Ligand Effects, and Origins of Meta-Selectivity of Pd/Norbornene-Catalyzed C-H Activation2020
- Author(s)
  T. Yang, C. Kong, S. Yang, Z. Yang, S. Yang, M. Ehara
- Journal Title
  
  Chem. Sci.
  
  Volume: 11 Issue: 1 Pages: 113-125
- DOI
  10.1039/c9sc04720d
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Journal Article] Covalent Interactions Depended on the Distances between Metals and Fullerenes for Thermodynamically Stable M@C78 (M = La, Ce, and Sm)2020
- Author(s)
  M.-Y. Li, Y.-X. Zhao, Y.-B. Han, K. Yuan, K.-N. Zhang, Y.-Q. Chen, M. Ehara, S. Nagase, X. Zhao
- Journal Title
  
  Inorg. Chem. Frontier
  
  Volume: 7 Issue: 13 Pages: 2538-2547
- DOI
  10.1039/d0qi00428f
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Deep Learning Enabled Inorganic Material Generator (DING)2020
- Author(s)
  Y. Pathak, K.S. Juneja, G. Varma, M. Ehara, U. Deva Priyakumar
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 22 Issue: 46 Pages: 26935-26943
- DOI
  10.1039/d0cp03508d
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Journal Article] Enantioseparation and Chiral Induction in Ag29 Nanoclusters with Intrinsic Chirality2020
- Author(s)
  H. Yoshida, M. Ehara, U. Deva Priyakumar, T. Kawai, T. Nakashima
- Journal Title
  
  Chem. Sci.
  
  Volume: 11 Issue: 9 Pages: 2394-2400
- DOI
  10.1039/c9sc05299b
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PLANNED-16H06522
[Journal Article] Stabilities, Electronic Structures and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN-, or NO+)2020
- Author(s)
  G. Pei, P. Zhao, S. Xu, X. Zhao, C. Kong, Z. Yang, M. Ehara, T. Yang
- Journal Title
  
  ChemistryOpen
  
  Volume: 9 Issue: 11 Pages: 1195-1201
- DOI
  10.1002/open.202000248
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-20H02718
[Journal Article] Impact of Enantiomeric Ligand Composition on the Photophysical Properties of Chiral Ag29 Nanoclusters2020
- Author(s)
  H. Yoshida, J. Kumar, M. Ehara, Y. Okajima, F. Asanoma, T. Kawai, T. Nakashima
- Journal Title
  
  Bull. Chem. Soc. Jpn.
  
  Volume: 93 Issue: 7 Pages: 834-840
- DOI
  10.1246/bcsj.20200089
- NAID
  130007879559
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06522, KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-20H02718
[Journal Article] Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach2020
- Author(s)
  Takafumi Shiraogawa, Masahiro Ehara
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 124 Issue: 24 Pages: 13329-13337
- DOI
  10.1021/acs.jpcc.0c01730
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19J14059, KAKENHI-PROJECT-20H02718
[Journal Article] Resonant States in Cyanogen NCCN2020
- Author(s)
  R. Nag, R. Curik, M. Tarana, M. Polasek, M. Ehara, T. Sommerfeld, J. Fedor
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 22 Issue: 40 Pages: 23141-23147
- DOI
  10.1039/d0cp03333b
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-20H02718
[Journal Article] Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines2019
- Author(s)
  T. Shiraogawa, M. Ehara
- Journal Title
  
  ChemPhotoChem
  
  Volume: 3 Issue: 9 Pages: 707-718
- DOI
  10.1002/cptc.201900064
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-16H06511
[Journal Article] Theoretical Insight into Configurational Selectivity of Functionalized Single-Walled Carbon Nanotubes Based on the Clar Sextet Theory2019
- Author(s)
  P. Zhao, Y. Maeda, M. Ehara
- Journal Title
  
  J. Phys Chem. C
  
  Volume: 123 Issue: 30 Pages: 18629-18637
- DOI
  10.1021/acs.jpcc.9b03655
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-17H02735
[Journal Article] High Turnover Frequency CO-NO Reactions over Rh Overlayer Catalysts: A Comparative Study Using Rh Nanoparticles2019
- Author(s)
  H. Yoshida, K. Koizumi, M. Boero, M. Ehara, S. Misumi, A. Matsumoto, Y. Kuzuhara, T. Sato, J. Ohyama, M. Machida
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 123 Pages: 6080-6089
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Journal Article] The Direct Observation of the Doorway 1nπ* State of Methylcinnamate and Hydrogen-Bonding Effects on the Photochemistry of Cinnamate-Based Sunscreens2019
- Author(s)
  S. Kinoshita, Y. Inokuchi, Y. Onitsuka, H. Kohguchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Ebata
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 21 Issue: 36 Pages: 19755-19763
- DOI
  10.1039/c9cp02914a
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04098, KAKENHI-PROJECT-19J14059, KAKENHI-PROJECT-19K05387
[Journal Article] Influence of local strain caused by cycloaddition on the band gap modulation of functionalized single-walled carbon nanotubes2019
- Author(s)
  Y. Maeda, K. Kuroda, T. Tambo, H. Murakoshi, Y. Konno, M. Yamada, P. Zhao, X. Zhao, S. Nagase, M. Ehara
- Journal Title
  
  RSC Advances
  
  Volume: 9 Issue: 25 Pages: 13998-14003
- DOI
  10.1039/c9ra02183c
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K17890, KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-17H02735
[Journal Article] Light-driven molecular switch for reconfigurable spin filters2019
- Author(s)
  Suda Masayuki、Thathong Yuranan、Promarak Vinich、Kojima Hirotaka、Nakamura Masakazu、Shiraogawa Takafumi、Ehara Masahiro、Yamamoto Hiroshi M.
- Journal Title
  
  Nature Communications
  
  Volume: 10 Issue: 1 Pages: 2455-2455
- DOI
  10.1038/s41467-019-10423-6
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K22133, KAKENHI-PLANNED-16H06511, KAKENHI-PUBLICLY-19H04603, KAKENHI-PROJECT-19H00891, KAKENHI-PROJECT-19H02584, KAKENHI-PROJECT-19J14059
[Journal Article] Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism2019
- Author(s)
  N. Takagi, K. Ishimura, H. Miura, T. Shishido, R. Fukuda, M. Ehara, S. Sakaki
- Journal Title
  
  ACS Omega
  
  Volume: 4 Issue: 2 Pages: 2596-2609
- DOI
  10.1021/acsomega.8b02890
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-17K05749, KAKENHI-PLANNED-17H06443, KAKENHI-PROJECT-17KT0097, KAKENHI-PROJECT-17H03459
[Journal Article] Gold-Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics2019
- Author(s)
  M. Ehara, U. Deva Priyakumar
- Journal Title
  
  Chem. Rec.
  
  Volume: 19 Issue: 5 Pages: 947-959
- DOI
  10.1002/tcr.201800177
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Heat-Resistant Properties in Phosphorescence of Trans‐Bis[β‐(Iminomethyl)Aryloxy]platinum(II) Complexes: Effect of Aromaticity on d-π Conjugation Platforms2019
- Author(s)
  R. Inoue, M. Naito, M. Ehara, T. Naota
- Journal Title
  
  Chem. Eur. J
  
  Volume: 25 Issue: 14 Pages: 3650-3661
- DOI
  10.1002/chem.201805785
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PLANNED-16H06516, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-16J02191
[Journal Article] ESIPT Emission Behavior of Methoxy-Substituted 2-Hydroxyphenylbenzimidazole Isomers2018
- Author(s)
  K. Takagi, Y. Yamada, R. Fukuda, M. Ehara, D. Takeuchi
- Journal Title
  
  New J. Chem.
  
  Volume: 42 Issue: 8 Pages: 5923-5928
- DOI
  10.1039/c8nj00455b
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-26410026
[Journal Article] Nickel-Catalyzed Coupling Reaction of Alkyl Halides with Aryl Grignard Reagents in the Presence of 1,3-Butadiene: Mechanistic Studies of Four-Component Coupling and Competing Cross-Coupling Reactions2018
- Author(s)
  Takanori Iwasaki, Asuka Fukuoka, Wataru Yokoyama, Xin Min, Ichiro Hisaki, Tao Yang, Masahiro Ehara, Hitoshi Kuniyasu, and Nobuaki Kambe
- Journal Title
  
  Chem. Sci.
  
  Volume: 9 Issue: 8 Pages: 2195-2211
- DOI
  10.1039/c7sc04675h
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H01150, KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-16H06039, KAKENHI-PROJECT-15K04591, KAKENHI-PUBLICLY-18H04410
[Journal Article] Ni-Catalyzed Dimerization and Hydroperfluoroarylation of 1,3-Dienes2018
- Author(s)
  Iwasaki Takanori、Min Xin、Fukuoka Asuka、Zhu Longzhi、Qiu Renhua、Yang Tao、Ehara Masahiro、Sudalai Arumugam、Kambe Nobuaki
- Journal Title
  
  The Journal of Organic Chemistry
  
  Volume: 83 Issue: 16 Pages: 9267-9277
- DOI
  10.1021/acs.joc.8b01266
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H04410, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-16H06039
[Journal Article] Silicon-Coordinated Nitrogen-Doped Graphene as a Promising Metal-Free Catalyst for N2O Reduction by CO: A Theoretical Study2018
- Author(s)
  A. Junkaew, S. Namuangruk, P. Maitarad, M. Ehara
- Journal Title
  
  RSC Adv.
  
  Volume: 8 Issue: 40 Pages: 22322-22330
- DOI
  10.1039/c8ra03265c
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Origin of Nb2O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of Hard Base2018
- Author(s)
  P. Hirunsit, T. Toyao, S. M. A. H. Siddiki, K. Shimizu, M. Ehara
- Journal Title
  
  ChemPhysChem. (Front Cover p. 2804, Cover Profile p. 2809)
  
  Volume: 19 Issue: 21 Pages: 2848-2857
- DOI
  10.1002/cphc.201800723
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Control of Near Infrared Photoluminescence Properties of Single-Walled Carbon Nanotubes by Functionalization with Dendrons2018
- Author(s)
  Y. Maeda, Y. Konno, M. Yamada, P. Zhao, X. Zhao, M. Ehara, S. Nagase
- Journal Title
  
  Nanoscale
  
  Volume: 10 Issue: 48 Pages: 23012-23017
- DOI
  10.1039/c8nr07983h
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-17H02735, KAKENHI-PROJECT-16K17890
[Journal Article] Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water2018
- Author(s)
  T. Sommerfeld, J. B. Melugin, M. Ehara
- Journal Title
  
  J. Phys. Chem. A.
  
  Volume: 122 Issue: 9 Pages: 2580-2586
- DOI
  10.1021/acs.jpca.7b12669
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Lewis Acid Catalysis of Nb2O5 for Reactions of Carboxylic Acid Derivatives in the Presence of Basic Inhibitors2018
- Author(s)
  Siddiki S. M. A. Hakim、Rashed Md. Nurnobi、Ali Md. Ayub、Toyao Takashi、Hirunsit Pussana、Ehara Masahiro、Shimizu Ken-ichi
- Journal Title
  
  ChemCatChem
  
  Volume: 11 Issue: 1 Pages: 383-396
- DOI
  10.1002/cctc.201801239
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14051, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-17H01341
[Journal Article] Mechanism of NO?CO reaction over highly dispersed cuprous oxide on γ-alumina catalyst using a metal?support interfacial site in the presence of oxygen: similarities to and differences from biological systems2018
- Author(s)
  Fukuda Ryoichi、Sakai Shogo、Takagi Nozomi、Matsui Masafuyu、Ehara Masahiro、Hosokawa Saburo、Tanaka Tsunehiro、Sakaki Shigeyoshi
- Journal Title
  
  Catalysis Science & Technology
  
  Volume: 8 Issue: 15 Pages: 3833-3845
- DOI
  10.1039/c8cy00080h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17KT0097, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-17K05750
[Journal Article] Preferential Photoreaction in a Porous Crystal, Metal-Macrocycle Framework: PdII-Mediated Olefin Migration over [2+2] Cycloaddition2018
- Author(s)
  H. Yonezawa, S. Tashiro, T. Shiraogawa, M. Ehara, R. Shimada, T. Ozawa, M. Shionoya
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 140 Issue: 48 Pages: 16610-16614
- DOI
  10.1021/jacs.8b08534
- Peer Reviewed
- Data Source
  KAKENHI-INTERNATIONAL-16K21733, KAKENHI-ORGANIZER-16H06508, KAKENHI-PLANNED-16H06509, KAKENHI-PROJECT-16H04104, KAKENHI-PUBLICLY-18H04502, KAKENHI-PROJECT-15H05478
[Journal Article] Electronic Processes in NO Dimerization on Ag and Cu Clusters: DFT and MRMP2 Studies2018
- Author(s)
  N. Takagi, M. Nakagaki, K. Ishimura, R. Fukuda, M. Ehara, S. Sakaki
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 40 Issue: 1 Pages: 181-190
- DOI
  10.1002/jcc.25568
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16H04104
[Journal Article] Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study2018
- Author(s)
  Shiraogawa Takafumi、Candel Gaelle、Fukuda Ryoichi、Ciofini Ilaria、Adamo Carlo、Okamoto Akimitsu、Ehara Masahiro
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 40 Issue: 1 Pages: 127-134
- DOI
  10.1002/jcc.25553
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05749, KAKENHI-PROJECT-17KT0097, KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-19K22245, KAKENHI-PLANNED-18H05504, KAKENHI-PROJECT-18H03931
[Journal Article] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems2018
- Author(s)
  T. Shiraogawa, M. Ehara, S. Jurinovich, L. Cupellini, B. Mennucci
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 39 Issue: 16 Pages: 931-935
- DOI
  10.1002/jcc.25169
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Different photoisomerization routes found in the structural isomers of hydroxy methylcinnamate2018
- Author(s)
  Kinoshita Shin-nosuke、Miyazaki Yasunori、Sumida Masataka、Onitsuka Yuuki、Kohguchi Hiroshi、Inokuchi Yoshiya、Akai Nobuyuki、Shiraogawa Takafumi、Ehara Masahiro、Yamazaki Kaoru、Harabuchi Yu、Maeda Satoshi、Taketsugu Tetsuya、Ebata Takayuki
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 20 Issue: 26 Pages: 17583-17598
- DOI
  10.1039/c8cp00414e
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16H04098, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-15KT0065
[Journal Article] Diels?Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure2017
- Author(s)
  Yang Tao、Fukuda Ryoichi、Cammi Roberto、Ehara Masahiro
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 121 Issue: 22 Pages: 4363-4371
- DOI
  10.1021/acs.jpca.7b02805
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0097, KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Quantum Chemical Insight into La2C96: Metal Carbide Fullerene La2C2@C94 versus Dimetallofullerene La2@C962017
- Author(s)
  R. Zhao, K. Yuan, S. Zhao, X. Zhao, M. Ehara
- Journal Title
  
  Inorg. Chem.
  
  Volume: 56 Issue: 19 Pages: 11883-11890
- DOI
  10.1021/acs.inorgchem.7b01833
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Journal Article] Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surface: an Excited State Proton Transfer Reaction as Case Study2017
- Author(s)
  M. Savarese, U. Raucci, R. Fukuda, C. Adamo, M. Ehara, N. Rega, I. Ciofini
- Journal Title
  
  J. Comput. Chem
  
  Volume: 38 Issue: 14 Pages: 1084-1092
- DOI
  10.1002/jcc.24780
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-26410026
[Journal Article] Probing the Electronic Structures of COn (n = 1-5) Clusters on γ-Al2O3 Surfaces Using First-Principles Calculations2017
- Author(s)
  T. Yang, M. Ehara
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 19 Issue: 5 Pages: 3679-3687
- DOI
  10.1039/c6cp06785a
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Synthesis and Optical Properties of Fused π-Conjugated Imidazole Compounds2017
- Author(s)
  K. Takagi, K. Ito, Y. Yamada, T. Nakashima, R. Fukuda, M. Ehara, D. Takeuchi
- Journal Title
  
  Chem. Lett.
  
  Volume: 46 Issue: 9 Pages: 1372-1375
- DOI
  10.1246/cl.170569
- NAID
  130006067865
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16H04104
[Journal Article] A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M = Pd, Fe, Co, and Ni)2017
- Author(s)
  T. Yang, R. Fukuda, S. Hosokawa, T. Tanaka, S. Sakaki, M. Ehara
- Journal Title
  
  ChemCatChem
  
  Volume: 9 Issue: 7 Pages: 1222-1229
- DOI
  10.1002/cctc.201601713
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-15H03770
[Journal Article] 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 Factors2017
- Author(s)
  Takagi Nozomi、Ishimura Kazuya、Matsui Masafuyu、Fukuda Ryoichi、Ehara Masahiro、Sakaki Shigeyoshi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 121 Issue: 19 Pages: 10514-10528
- DOI
  10.1021/acs.jpcc.6b13086
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K00175, KAKENHI-PROJECT-17K05750, KAKENHI-PROJECT-15H03770, KAKENHI-PROJECT-16H04104
[Journal Article] Changes in the Electronic States of Low-Temperature Solid n-Tetradecane: Decrease in the HOMO-LUMO Gap2017
- Author(s)
  Yusuke Morisawa , Shin Tachibana, Akifumi Ikehata, Tao Yang, Masahiro Ehara, and Yukihiro Ozaki
- Journal Title
  
  ACS Omega
  
  Volume: 2 Issue: 2 Pages: 618-625
- DOI
  10.1021/acsomega.6b00539
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-15H02188, KAKENHI-PROJECT-16H04104
[Journal Article] Computational Studies on Reaction Mechanism and Origins of Selectivities in Ni-Catalyzed (2+2+2) Cycloadditions and Alkenylative Cyclizations of 1,6-Ene-Allenes and Alkenes2017
- Author(s)
  T. Yang, M. Ehara
- Journal Title
  
  J. Org. Chem.
  
  Volume: 82 Issue: 4 Pages: 2150-2159
- DOI
  10.1021/acs.joc.6b02957
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Intrarmolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study2017
- Author(s)
  K. Bobuatong, H. Sakurai, M. Ehara
- Journal Title
  
  ChemCatChem
  
  Volume: 9 Issue: 24 Pages: 4490-4500
- DOI
  10.1002/cctc.201700839
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Structures of Bimetallic Copper-Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation2017
- Author(s)
  R. Fukuda, N. Takagi, S. Sakaki, M. Ehara
- Journal Title
  
  J. Phys. Chem. C.
  
  Volume: 121 Issue: 1 Pages: 300-307
- DOI
  10.1021/acs.jpcc.6b09280
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-15H03770
[Journal Article] Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis2017
- Author(s)
  T. Sommerfeld, J. B. Melugin, P. Hamal, M. Ehara
- Journal Title
  
  J. Chem. Theory Comput.
  
  Volume: 13 Issue: 6 Pages: 2550-2560
- DOI
  10.1021/acs.jctc.6b01228
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C702017
- Author(s)
  R. Zhao, K. Yuan, S. Zhao, M. Ehara, S. Nagase, J. M. Poblet, X. Zhao
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 121 Issue: 37 Pages: 20481-20488
- DOI
  10.1021/acs.jpcc.7b06111
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Journal Article] Low-lying π* Resonances Associated with Cyano Groups: A CAP/SAC-CI Study2017
- Author(s)
  M. Ehara, Y. Kanazawa, T. Sommerfeld
- Journal Title
  
  Chem. Phys.
  
  Volume: 482 Pages: 169-177
- DOI
  10.1016/j.chemphys.2016.09.033
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Journal Article] Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active π-Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion2017
- Author(s)
  Takagi Koji、Ito Kaede、Yamada Yoshihiro、Nakashima Takuya、Fukuda Ryoichi、Ehara Masahiro、Masu Hyuma
- Journal Title
  
  J. Org. Chem.
  
  Volume: 82 Issue: 23 Pages: 12173-12180
- DOI
  10.1021/acs.joc.7b01967
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15H03858, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-26410026
[Journal Article] Electronic excitation and ionization behavior of N-hydroxypyridine-2(1H)-thione and its deprotonated anion in a polarizable medium studied using quantum chemical computations2016
- Author(s)
  Ryoichi Fukuda, Masahiro Ehara
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 135 Issue: 4 Pages: 105-105
- DOI
  10.1007/s00214-016-1870-4
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410026, KAKENHI-PROJECT-24350017
[Journal Article] Ability of Density Functional Theory Methods to Accurately Model the Reaction Energy Pathways of the Oxidation of CO on Gold Cluster: A Benchmark Study2016
- Author(s)
  S. Gurtu, S. Rai, M. Ehara, U. Deva Priyakumar
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 135 Issue: 4 Pages: 93-93
- DOI
  10.1007/s00214-016-1852-6
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Electronic Transitions in Confomationally Controlled Peralkylated Hexasilanes2016
- Author(s)
  Y. Kanazawa, H. Tsuji, M. Ehara, R. Fukuda, D. L. Casher, K. Tamao, H. Nakatsuji, J. Michl
- Journal Title
  
  ChemPhysChem
  
  Volume: 19 Issue: 19 Pages: 3010-3022
- DOI
  10.1002/cphc.201600633
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-26410026
[Journal Article] Low-lying π* Resonances of standard and rare DNA or RNA Bases Studied by the Projected CAP/SAC-CI Method2016
- Author(s)
  Y. Kanazawa, M. Ehara, T. Sommerfeld
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 120 Issue: 9 Pages: 1545-1553
- DOI
  10.1021/acs.jpca.5b12190
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Warning to Theoretical Structure Elucidation of EndoHedral Metallofullerenes2016
- Author(s)
  R. Zhao, Y. Guo, P. Zhao, M. Ehara, S. Nagase, X. Zhao
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 120 Issue: 2 Pages: 1275-1283
- DOI
  10.1021/acs.jpcc.5b09403
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Multi-Step Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens2016
- Author(s)
  K. Yamazaki, Y. Miyazaki, Y. Harabuchi, T. Taketsugu, S. Maeda, Y. Inokuchi, S.-N. Kinoshita, M. Sumida, Y. Onitsuka, H. Kohguchi, M. Ehara, and T. Ebata
- Journal Title
  
  J. Phys. Chem. Lett.
  
  Volume: 7 Issue: 19 Pages: 4001-4007
- DOI
  10.1021/acs.jpclett.6b01643
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16H04098, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-15KT0065, KAKENHI-PROJECT-16KT0047
[Journal Article] Projected CAP/SAC -CI method with smooth Voronoi potential for calculating resonance states2016
- Author(s)
  Masahiro Ehara, Ryoichi Fukuda. Thomas Sommerfeld
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 37 Issue: 2 Pages: 242-249
- DOI
  10.1002/jcc.24010
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410026, KAKENHI-PROJECT-24350017
[Journal Article] Structure, Interaction, and Dynamics of Au/Pd Bimetallic Nanoalloys Dispersed in Aqueous Ethylpyrrolidone, a Monomeric Moiety of Polyvinylpyrrolidone2016
- Author(s)
  A. Gupta, B. Boekfa, H. Sakurai, M. Ehara, U. Deva Priyakumar
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 120 Issue: 31 Pages: 17454-17464
- DOI
  10.1021/acs.jpcc.6b05097
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104
[Journal Article] Mechanism of Ullmann Coupling Reaction of Chloroarene on Au/Pd Alloy Nanocluster: A DFT Study2016
- Author(s)
  J. Meeprasert, S. Namuangruk, B. Boekfa, R.N. Dhital, H. Sakurai, M. Ehara
- Journal Title
  
  Organometallics
  
  Volume: - Issue: 9 Pages: 1192-1201
- DOI
  10.1021/acs.organomet.5b01009
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017, KAKENHI-PROJECT-16H04104
[Journal Article] Exploring Excited States Using Time Dependent Density Functional Theory and Density Based Indexes2015
- Author(s)
  C. Adamo, T. Le Bahers, M. Savarese, L. Wilbraham, G. García, R. Fukuda, M. Ehara, N. Rega, I. Ciofini
- Journal Title
  
  Coord. Chem. Rev
  
  Volume: -
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Methane Activation on Fe- and FeO-Embedded Graphene and Boron Nitride Sheet: Role of Atomic Defects in Catalytic Activities2015
- Author(s)
  S. Impeng, P. Khongpracha, J. Sirijaraensre, B. Jansang, M. Ehara, J. Limtrakul
- Journal Title
  
  RSC adv.
  
  Volume: 5 Issue: 119 Pages: 97918-97927
- DOI
  10.1039/c5ra17984j
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Gold/Palladium Bimetallic Nanoclusters for C-X Bond Activation: A Unique Effect of Gold2015
- Author(s)
  R. N. Dhital, M. Ehara, H. Sakurai
- Journal Title
  
  Journal of Synthetic Organic Chemistry, Japan
  
  Volume: 73 Issue: 11 Pages: 1130-1140
- DOI
  10.5059/yukigoseikyokaishi.73.1130
- NAID
  130005113521
- ISSN
  0037-9980, 1883-6526
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Gold/Palladium Alloy for Carbon-Halogen Bond Activation: An Unprecedented Halide Dependence2015
- Author(s)
  R.N. Dhital, K. Bobuatong, M. Ehara, H. Sakurai
- Journal Title
  
  Chem. -Asian J.
  
  Volume: 10 Pages: 2669-2676
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] (2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermediate Mechanism2015
- Author(s)
  T. Yang, S. Nagase, T. Akasaka, J. M. Poblet, K. Houk, M. Ehara, X. Zhao
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 137 Issue: 21 Pages: 6820-6828
- DOI
  10.1021/jacs.5b01444
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Synthesis and optical properties of imidazole and benzimidazole-based fused π-conjugated compounds: Influence of substituent, counter anion, and π-conjugated system2015
- Author(s)
  Koji Takagi, Kazuma Kusafuka, Yohei Ito, Koji Yamauchi Kaeda Ito, Ryoichi Fukuda, Masahiro Ehara
- Journal Title
  
  The Journal of Organic Chemistry
  
  Volume: 80 Issue: 14 Pages: 7172-7183
- DOI
  10.1021/acs.joc.5b01028
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410026, KAKENHI-PROJECT-24350017
[Journal Article] Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model2015
- Author(s)
  Ryoichi Fukuda, Masahiro Ehara
- Journal Title
  
  AIP Conference Proceedings
  
  Volume: 1702 Pages: 090012-090012
- DOI
  10.1063/1.4938820
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410026, KAKENHI-PROJECT-24350017
[Journal Article] Coumarin-Based Donor-π-Acceptor Organic Dyes for a Dye-Sensitized Solar Cell: Photophysical Properties and Electron Injection Mechanism2015
- Author(s)
  S. Namuangruk, S. Jungsuttiwong, N. Kungwan, V. Promarak, T. Sudyoadsuk, B. Jansang, M. Ehara
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 135 Issue: 1 Pages: 14-14
- DOI
  10.1007/s00214-015-1769-5
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the SAC-CI Method: Confined Electronic Excited States of Furan as a Test Case2015
- Author(s)
  R. Fukuda, M. Ehara, R. Cammi
- Journal Title
  
  J. Chem. Theory Comput.
  
  Volume: - Issue: 5 Pages: 2063-2076
- DOI
  10.1021/ct5011517
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350017, KAKENHI-PROJECT-26410026
[Journal Article] Complex Absorbing Potential with Voronoi Isosurfaces Wrapping Perfectly Around Molecules2015
- Author(s)
  T. Sommerfeld, M. Ehara
- Journal Title
  
  J. Chem. Theory Comput.
  
  Volume: 11 Issue: 10 Pages: 4627-4633
- DOI
  10.1021/acs.jctc.5b00465
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] 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 Study2015
- Author(s)
  Nozomi Takagi,Kazuya Ishimura, Masafuyu Matsui, Ryoichi Fukuda, Toru Matsui, Takahito Nakajima, Masahiro Ehara, and Shigeyoshi Sakaki
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 137 Issue: 26 Pages: 8593-8602
- DOI
  10.1021/jacs.5b04337
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770, KAKENHI-PROJECT-24350017
[Journal Article] Proton Induced Generation of rNHC Ru Complex2015
- Author(s)
  T. Fukushima, R. Fukuda, K. Kobayashi, G.F. Caramori, G. Frenking, M. Ehara
- Journal Title
  
  Chem. Eur. J.
  
  Volume: 21 Issue: 1 Pages: 106-110
- DOI
  10.1002/chem.201404932
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017, KAKENHI-PROJECT-26288024, KAKENHI-PROJECT-26410026, KAKENHI-PROJECT-26810032
[Journal Article] Nucleobases Tagged to Gold Nanoclusters Cause a Mechanistic Crossover in the Oxidation of CO2015
- Author(s)
  S. Rai, M. Ehara, U. Deva Priyakumar
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 17 Issue: 37 Pages: 24275-24281
- DOI
  10.1039/c5cp04273a
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Mechanism of the Aerobic Homocoupling of Phyenylboronic Acid on Au20-: A DFT Study2015
- Author(s)
  S. Karanjit, M. Ehara, H. Sakurai
- Journal Title
  
  Chem. -Asian J.
  
  Volume: 10 Issue: 11 Pages: 2397-2403
- DOI
  10.1002/asia.201500535
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Cooperative H2 Activation at Ag Cluster/θ-A1203 Dual Perimeter Sites : A DFT Study2014
- Author(s)
  P. Hirunsit, K. Shimizu, R. Fukuda, S. Namuangruk, Y. Morikawa, M. Ehara N. Kambe, K. Bobuatong, M. Ehara
- Journal Title
  
  J. Phys. Chem. C.
  
  Volume: 118 Issue: 15 Pages: 7996-8006
- DOI
  10.1021/jp5000792
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Direct Oxidation of Methane to Methanol on Fe-O Modified Graphene2014
- Author(s)
  S. Impeng, P. Khongpracha, C. Warakulwit, B. Jansang, J. Sirijaraensre, M. Ehara, J. Limtrakul
- Journal Title
  
  RSC Advances
  
  Volume: 4 Issue: 24 Pages: 12572-12578
- DOI
  10.1039/c3ra47826b
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017
[Journal Article] Efficiency of Perturbation-Selection and Orbital Dependence in the SAC-CI Calculations for Valence Excitations of Medium-Size Molecules2014
- Author(s)
  R. Fukuda, M. Ehara
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 35 Issue: 30 Pages: 2163-2176
- DOI
  10.1002/jcc.23729
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350017, KAKENHI-PROJECT-26410026
[Journal Article] N1s and O1s double ionization of the NO and N2O molecules2014
- Author(s)
  L. Hedin, M. Tashiro, P. Linusson, J.H.D. Eland, M. Ehara, K. Ueda, V. Zhaunerchyk, L. Karlsson, K. Pernest, R. Feifel
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 140 Issue: 4 Pages: 44309-44309
- DOI
  10.1063/1.4853655
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750029, KAKENHI-PROJECT-24350017
[Journal Article] Benchmark Study on the Triplet Excited State Geometries and Phosphorescence of Heterocyclic Compounds: Comparison between TD-PBE0 and SAC-CI2014
- Author(s)
  D. Bousquet, R. Fukuda, D. Jacquemin, I. Ciofini, C. Adamo, M. Ehara
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 10 Issue: 9 Pages: 3969-3979
- DOI
  10.1021/ct5003797
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350017, KAKENHI-PROJECT-26410026
[Journal Article] An Efficient Computational Scheme for Electronic Excitation Spectra of Molecules in Solution Using the SAC-CI Method: the Accuracy of Excitation Energies and Intuitive Charge-Transfer Indices2014
- Author(s)
  R. Fukuda, M. Ehara
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 141 Issue: 15 Pages: 154104-154104
- DOI
  10.1063/1.4897561
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350017, KAKENHI-PROJECT-26410026
[Journal Article] Halogen Exchange by Reaction of CpRu(PPh3)2C1 with MeC(0)X (X=Br, I) and Its Mechanistic Study2014
- Author(s)
  H. Kuniyasu, A. Sanagawa, T. Nakajima, T. Iwasaki, N. Kambe, K. Bobuatong, M. Ehara
- Journal Title
  
  J. Organometallic Chem
  
  Volume: 769 Pages: 34-37
- DOI
  10.1016/j.jorganchem.2014.06.018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017
[Journal Article] Iodine molecule for neutrino mass spectroscopy: ab initio calculation of spectral rate2014
- Author(s)
  M. Tashiro, M. Ehara, S. Kuma, Y. Miyamoto, N. Sasao, S. Uetake, M. Yoshimura
- Journal Title
  
  Progress of Theoretical and Experimental Physics
  
  Volume: 2014 Issue: 1 Pages: 1-21
- DOI
  10.1093/ptep/ptt118
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-ORGANIZER-21104001, KAKENHI-PLANNED-21104002, KAKENHI-PROJECT-21244032, KAKENHI-PROJECT-23750029, KAKENHI-PROJECT-24350017
[Journal Article] Short-range Stabilizing Potential for Computing Energies and Lifetimes of Temporary Anions with Extrapolation Methods2014
- Author(s)
  T. Sommerfeld, M. Ehara
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 142 Issue: 3
- DOI
  10.1063/1.4905560
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Communication : Coupled-Cluster Interpretation of the Photoelectron Spectrum of Au32014
- Author(s)
  N. Bauman, J.A. Hansen, M. Ehara, P. Piecuch
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 141 Issue: 10 Pages: 101102-101102
- DOI
  10.1063/1.4894844
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017
[Journal Article] 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 Bondings2014
- Author(s)
  Y. Morisawa, M. Yasugana, H. Sato, R. Fukuda, M. Ehara, Y. Ozaki
- Journal Title
  
  J. Phys. Chem. B.
  
  Volume: 118 Issue: 40 Pages: 11855-11861
- DOI
  10.1021/jp5077005
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-24350017, KAKENHI-PROJECT-25870938, KAKENHI-PROJECT-15H02188
[Journal Article] Experimental and Theoretical Study on the Excited-State Dynamics of ortho-, meta-, and para-Methoxy Methylcinnamate2014
- Author(s)
  Y. Miyazaki, K. Yamamoto, J. Aoki, T. Ikeda, Y. Inokuchi, M. Ehara, T. Ebata
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 141 Issue: 24
- DOI
  10.1063/1.4904268
- NAID
  120005615681
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-24350017, KAKENHI-PROJECT-25410017
[Journal Article] Metal-porphyrin : a Potential Catalyst for N_2O Direct Decomposition by Theoretical Reaction Mechanism Investigation2014
- Author(s)
  P. Maitarad, S. Namuangruk, D. Zhang, L. Shi, H. Li, B. Boekfa, L. Huang, M. Ehara
- Journal Title
  
  Environmental Science & Technology
  
  Volume: 48 Issue: 12 Pages: 7101-7110
- DOI
  10.1021/es405767d
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017
[Journal Article] Single site double core level ionisation of OCS2014
- Author(s)
  L. Hedin, M. Tashiro, P. Linusson, J.H.D. Eland, M. Ehara, K. Ueda, V. Zhaunerchyk, L. Karlsson, R. Feifel
- Journal Title
  
  Chemical Physics
  
  Volume: 439 Pages: 111-116
- DOI
  10.1016/j.chemphys.2014.05.012
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750029, KAKENHI-PROJECT-24350017
[Journal Article] Sumanenetrione Anions Generated by Electrochemical and Chemical Reduction2014
- Author(s)
  S. Higashibayashi, B. B. Shrestha, Y. Morita, M. Ehara, K. Ohkubo, S. Fukuzumi, H. Sakurai
- Journal Title
  
  Chem. Lett.
  
  Volume: 43 Issue: 8 Pages: 1297-1299
- DOI
  10.1246/cl.140351
- NAID
  130004427150
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-24350017, KAKENHI-PUBLICLY-25109542, KAKENHI-PROJECT-25410124, KAKENHI-PLANNED-26102002, KAKENHI-PROJECT-26288020
[Journal Article] Photophysical Properties and Photochemistry of the Substituted Cinnamates and Cinnamic Acids for UVB Blocking Function: Effect of Hydroxy, Nitro, and Fluoro Substitutions at ortho-, meta- and para-Position2014
- Author(s)
  M. Promkatkaew, S. Suramitr, T. Karpkird, S. Wanichweacharungrang, M. Ehara, S. Hannongbua
- Journal Title
  
  Photochem. Photobiol. Sci.
  
  Volume: 13 Issue: 3 Pages: 583-594
- DOI
  10.1039/c3pp50319d
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Electronic Transitions in Conformationally Controlled Tetrasilanes with a Wide Range of SiSiSiSi Dihedral Angles2014
- Author(s)
  H. Tsuji, H.A. Forgarty, M. Ehara, R. Fukuda, D. Casher, K. Tamao, H. Nakatsuji, J. Michl
- Journal Title
  
  Chem. Eur. J.
  
  Volume: 30 Issue: 30 Pages: 9431-9441
- DOI
  10.1002/chem.201403495
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] C-Cl Bond Activation on Bimetallic Au/Pd Bimetallic Nanocatalysts Studied by Density Functional Theory and Genetic Algorithm Calculations2014
- Author(s)
  B. Boekfa, E. Pahl, N. Gaston, H. Sakurai, J. Limtrakul, M. Ehara
- Journal Title
  
  J. Phys. Chem. C.
  
  Volume: 118 Issue: 38 Pages: 22188-22196
- DOI
  10.1021/jp5074472
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017, KAKENHI-PLANNED-26102002
[Journal Article] Excited State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study2013
- Author(s)
  D. Bousquet, R. Fukuda, P. Maitarad, D. Jacquemin, I. Ciofini, C. Adamo, M. Ehara
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 9 Issue: 5 Pages: 2368-2379
- DOI
  10.1021/ct400097b
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Chemically Intuitive Indexes for Charge-Transfer Excitation Based on SAC-CI and TD-DFT Calculations2013
- Author(s)
  M. Ehara, R. Fukuda, C. Adamo, I. Ciofini
- Journal Title
  
  J. Comp. Chem.
  
  Volume: 34 Issue: 29 Pages: 2498-2501
- DOI
  10.1002/jcc.23423
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Theoretical Study on Electronic Excited States of Coronene and Its π-Extended Molecules Using SAC-CI Method2013
- Author(s)
  R. Fukuda, M. Ehara
- Journal Title
  
  Bull. Chem. Soc. Japan
  
  Volume: 86 Issue: 4 Pages: 445-451
- DOI
  10.1246/bcsj.20120317
- NAID
  10031162150
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Electronic transitions in liquid amides studied by using attenuated total reflection far-ultraviolet spectroscopy and quantum chemical calculations2013
- Author(s)
  Yusuke Morisawa, Manaka Yasunaga, Ryoich Fukuda, Masahiro Ehara, and Yukihiro Ozaki
- Journal Title
  
  The Journal of Chemical Phisics
  
  Volume: 139 Issue: 15
- DOI
  10.1063/1.4824383
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350037, KAKENHI-PROJECT-24350017
[Journal Article] Absorption and Emission Properties of Various Substituted Cinnamic Acids and Cinnamates, Based on TDDFT Investigation2013
- Author(s)
  M. Promkatkaew, S. Suramitr, T. Karpkird, M. Ehara, S. Hannongbua
- Journal Title
  
  Int.J.Quantum Chem.
  
  Volume: 113 Issue: 4 Pages: 542-554
- DOI
  10.1002/qua.24169
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Electronic Excited States and Electronic Spectra of Biphenyl: a Study Using Many-Body Wavefunction and Density Functional Theories2013
- Author(s)
  R. Fukuda, M. Ehara
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 15 Issue: 40 Pages: 17426-17434
- DOI
  10.1039/c3cp52636d
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Mechanism for Solvatochromic Shifts of Free Base Porphyine Studied with Polarizable Continuum Models and Explicit Solute-Solvent Interactions2013
- Author(s)
  R. Fukuda, M. Ehara
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 9 Issue: 1 Pages: 470-480
- DOI
  10.1021/ct300439r
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Theoretical Study on the Electronic Excitations of Free-base Porphyrin-Ar2 van der Waals Complexes2013
- Author(s)
  R. Fukuda, M. Ehara
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 139 Issue: 7
- DOI
  10.1063/1.4818277
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Electronic Excitation Spectra of Molecules in Solution Calculated Using the SAC-CI Method in the Polarizable Continuum Model with Perturbative Approach2013
- Author(s)
  R. Fukuda, M. Ehara, R. Cammi
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 140 Issue: 6
- DOI
  10.1063/1.4864756
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017
[Journal Article] Aerobic Oxidation of Methanol to Formic Acid on Au8- : Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density FunctionalTheory Calculations2013
- Author(s)
  J. A. Hansen, M. Ehara, P. Piecuch
- Journal Title
  
  J. Phys. Chem.
  
  Volume: A 117 Issue: 40 Pages: 10416-10427
- DOI
  10.1021/jp4030969
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017
[Journal Article] Polarization and site dependence of interatomic relaxation effects in double core hole states2013
- Author(s)
  Motomichi Tashiro, Nikolai V. Kryzhevoi, Lorenz S. Cederbaum, Masahiro Ehara
- Journal Title
  
  Journal of Physics B: At. Mol. Opt. Phys.
  
  Volume: 46 Issue: 16 Pages: 164012-164012
- DOI
  10.1088/0953-4075/46/16/164012
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750029, KAKENHI-PROJECT-24350017
[Journal Article] (4) Facile Halogen Exchange Method between Au(Cl)(L) and MeC(O)X (L = PPh3 and IPr; X = Br and I) via -Bond Methathesis Supported by DFT Calculation2013
- Author(s)
  Sanagawa, A.; Kuniyasu, H.; Nakane, D.; Iwasaki, T.; Kambe, N.; Bobuatong, K.; Ehara, M.
- Journal Title
  
  Chem. Lett.
  
  Volume: 42 Issue: 8 Pages: 831-832
- DOI
  10.1246/cl.130335
- NAID
  10031189264
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20225004, KAKENHI-PROJECT-22000009, KAKENHI-PUBLICLY-25105734, KAKENHI-PROJECT-25248025
[Journal Article] Interatomic relaxation effects in double core ionization of chain molecules2012
- Author(s)
  Nikolai V. Kryzhevoi, Motomichi Tashiro, Masahiro Ehara, Lorenz S. Cederbaum
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 137 Issue: 15 Pages: 154316-154316
- DOI
  10.1063/1.4759078
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750029, KAKENHI-PROJECT-24350017
[Journal Article] Elucidating Electronic Transition from σ Orbitals of Liquid n- and Branched Alkanes by Far-Ultraviolet(FUV) Spectroscopy and Quantumn Chemical Calculations2012
- Author(s)
  Yusuke Morisawa, Shin Tachibana, Masahiro Ehara,and Yukihiro Ozaki
- Journal Title
  
  The Journal of Physical Chemistry
  
  Volume: 116 Issue: 48 Pages: 11957-11964
- DOI
  10.1021/jp307634m
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350037, KAKENHI-PROJECT-24350017
[Journal Article] Excited States and Electronic Spectra of Annulated Dinuclear Free-Base Phthalocyanines2012
- Author(s)
  R. Fukuda, M. Ehara
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 136 Issue: 11
- DOI
  10.1063/1.3692964
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Sommerfeld, CAP/SAC-CI Method for Calculating Resonance States of Metastable Anions2012
- Author(s)
  M. Ehara, T.
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 537 Pages: 107-112
- DOI
  10.1016/j.cplett.2012.03.104
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019, KAKENHI-PROJECT-24350017
[Journal Article] D-D-π-A Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential of Direct Electron Injection and High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation2012
- Author(s)
  S. Namuangruk, R. Fukuda, M. Ehara J. Meeprasert, T. Khanasa, S. Morada T. Kaewin, S. Jungsuttiwong, T. Sudyoadsuk, V. Promarak
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 116 Issue: 49 Pages: 25653-25663
- DOI
  10.1021/jp304489t
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Nonradiative Decay Dynamics of Methyl-4-Hydroxycinnamate and Its Hydrated Complex Revealed by Picosecond Pump-Probe Spectroscopy2012
- Author(s)
  D. Shimada, R. Kusaka, Y. Inokuchi, M. Ehara, and T. Ebata
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 14 Issue: 25 Pages: 8999-9005
- DOI
  10.1039/c2cp24056d
- NAID
  120005615676
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350016, KAKENHI-PROJECT-24350017, KAKENHI-PROJECT-24655064
[Journal Article] A Comparative Study of C^N and N^C Type Cyclometalated Ruthenium Complexes with an NAD+/NADH Function2012
- Author(s)
  S. Padhi, K. Sumanta; R. Fukuda, M. Ehara, et al. (S.K. Padhi)
- Journal Title
  
  Inorg. Chem.
  
  Volume: 51 Issue: 15 Pages: 8091-8102
- DOI
  10.1021/ic300449q
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017
[Journal Article] Optical Absorption and Fluorescence of PRODAN in Solution : Quantum Chemical Study Based on the SAC-CI method2012
- Author(s)
  R. Fukuda, R. Chidthong, R. Cammi, M. Ehara
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 552 Pages: 53-57
- DOI
  10.1016/j.cplett.2012.09.062
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] SAC-CI and EOM-CC studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions2012
- Author(s)
  M.Ehara, P.Piecuch, J.J.Lutz, J.R.Gour
- Journal Title
  
  Chem.Phys.
  
  Volume: (in press) Pages: 94-110
- DOI
  10.1016/j.chemphys.2011.09.022
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Electronic Excitations of C_<60> Fullerene Calculated Using the Ab Initio Cluster Expansion Method2012
- Author(s)
  R. Fukuda, M. Ehara
- Journal Title
  
  J. Chem. Phys
  
  Volume: 137 Issue: 13
- DOI
  10.1063/1.4757066
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350017
[Journal Article] Auger decay of molecular double core-hole and its satellite states: Comparison of experiment and calculation2012
- Author(s)
  Motomichi Tashiro, Motoyoshi Nakano, Masahiro Ehara, Francis Penent, Lidija Andric, Jerome Palaudoux, Kenji Ito, Yasumasa Hikosaka, Noriyuki Kouchi, Pascal Lablanquie
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 137 Issue: 22 Pages: 224306-224306
- DOI
  10.1063/1.4769777
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750029, KAKENHI-PROJECT-24350017
[Journal Article] Mechanism of the aerobic oxidation of methanol to formic acid on Au8- : ADFT study2012
- Author(s)
  S.Karanjit, K.Bobuatong, R.Fukuda, M.Ehara, H.Sakurai
- Journal Title
  
  Intern.J.Quantum Chem.
  
  Volume: (in press) Issue: 4 Pages: 428-436
- DOI
  10.1002/qua.24056
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017
[Journal Article] Photo-isomerization and Proton-coupled Electron Transfer (PCET) Promoted Water Oxidation by Mononuclear Cyclometalated Ruthenium Catalysts2012
- Author(s)
  S. K. Padhi, M. Ehara (S.K. Padhi)
- Journal Title
  
  Inorg. Chem.
  
  Volume: 51 Issue: 9 Pages: 5386-5392
- DOI
  10.1021/ic3003542
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24350017
[Journal Article] Theoretical spectroscopy on K^<-2>, K^<-1>L^<-1>, and L^<-2> double core hole states of SiX_4 (X=H, F, Cl, and CH_3) molecules2011
- Author(s)
  O.Takahashi, M.Tashiro, M.Ehara, K.Yamasaki, K.Ueda
- Journal Title
  
  Chem.Phys.
  
  Volume: 384 Issue: 1-3 Pages: 28-25
- DOI
  10.1016/j.chemphys.2011.04.015
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019, KAKENHI-PROJECT-23540476
[Journal Article] Excited-state geometry and vibrational frequency studied by the analytical energy gradients of the SAC-CI method I, application to HAX type molecules2011
- Author(s)
  M.Ehara, F.Oyagi, Y.Abe, R.Fukuda, H.Nakatsuji
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 135 Issue: 4
- DOI
  10.1063/1.3617233
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Auger Decay of Molecular Double Core Hole States2011
- Author(s)
  M. Tashiro, K. Ueda, M. Ehara
- Journal Title
  
  J. Chem. Phys
  
  Volume: 135 Issue: 15 Pages: 154307-154307
- DOI
  10.1063/1.3651082
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019, KAKENHI-PROJECT-23750029
[Journal Article] Synthesis and Characterization of a CTV-capped Azaphosphatrane2011
- Author(s)
  Y.Makita, K.Furuyoshi, K.Ikeda, T.Fujita, S.Fujiwara, M.Ehara, A.Ogawa
- Journal Title
  
  Tetrahedron Lett.
  
  Volume: 52 Issue: 32 Pages: 4129-4131
- DOI
  10.1016/j.tetlet.2011.05.127
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-23792302
[Journal Article] Theoretical Spectroscopy of O 1s and N 1s excited states of N_2O2011
- Author(s)
  M.Ehara, T.Horikawa, R.Fukuda, H.Nakatsuji, T.Tanaka, M.Hoshino, H.Tanaka, K.Ueda
- Journal Title
  
  J.Phys.Conf.Series
  
  Volume: in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Double Core-Hole Spectroscopy for Chemical Analysis with an Intense X-Ray Femtosecond Laser2011
- Author(s)
  Nora Berrah, 和田真一, 他18名
- Journal Title
  
  PNAS (Proceedings of National Academy of Sciences)
  
  Volume: 108(41) Issue: 41 Pages: 16912-16915
- DOI
  10.1073/pnas.1111380108
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350014, KAKENHI-PROJECT-21350019, KAKENHI-PROJECT-23550017, KAKENHI-PROJECT-23750029
[Journal Article] Symmetry and Vibrationally Resolved Absorption Spectra Near the N K Edge of N_2O : Experiment and Theory2011
- Author(s)
  M. Ehara, H. Nakatsuji, K. Ueda, et al
- Journal Title
  
  Phys. Rev
  
  Volume: A83 Issue: 6 Pages: 1129-1134
- DOI
  10.1103/physreva.83.062506
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Molecular Double Core Hole Electron Spectroscopy of Nucleobases2011
- Author(s)
  O. Takahashi, M. Tashiro, M. Ehara, K. Yamasaki, K. Ueda
- Journal Title
  
  J. Phys. Chem
  
  Volume: A115 Issue: 44 Pages: 12070-12082
- DOI
  10.1021/jp205923m
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019, KAKENHI-PROJECT-23540476, KAKENHI-PROJECT-23750029
[Journal Article] Theoretical spectroscopy of O ls and N ls excited states of N_2O2011
- Author(s)
  M.Ehara, H.Nakatsuji, K.Ueda, et al
- Journal Title
  
  J.Phys. : Conf.Ser.
  
  Volume: 288
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Aerobic oxidation of methanol to formic acid on Au20- : a theoretical study on the reaction mechanism2011
- Author(s)
  K.Bobuatong, S.Karanjit, R.Fukuda, M.Ehara, H.Sakurai
- Journal Title
  
  Phys.Chem.Chem.Phys.
  
  Volume: 14 Issue: 9 Pages: 3103-3111
- DOI
  10.1039/c2cp23446g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] The Effect of Vibrational Motion on the Dynamics of Shape Resonant Photoioniz ation of BF_3 Leading to the E^2A_1 State of BF_3^+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.
  
  Volume: 108 Pages: 1055-1067
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Molecular Double Core-Hole Electronic Spectroscopy for Chemical Analysis2010
- Author(s)
  M.Tashiro, M.Ehara, H.Fukuzawa, K.Ueda, C.Buth, N.Kryzhevoi, L.S.Cederbaum
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 133
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Molecular Double Core-Hole Electronic Spectroscopy for Chemical Analysis2010
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Vibrational Spectra and Geometry Relaxation in Core-Electronic Processes of N_2O and CO_22010
- Author(s)
  M.Ehara, K.Ueda
- Journal Title
  
  J.Phys.Conf.Series
  
  Volume: 235
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Molecular Double Core-Hole Electronic Spectroscopy for Chemical Analysis2010
- Author(s)
  M. Tashiro, M. Ehara, H. Fukuzawa, K. Ueda, C. Buth, N. Kryzhevoi, L. S. Cederbaum
- Journal Title
  
  J. Chem. Phys
  
  Volume: 132 Issue: 18
- DOI
  10.1063/1.3408251
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Vibrational Spectra and Geometry Relaxation in Core-Electronic Processes2010
- Author(s)
  M.Ehara, K.Ueda
- Journal Title
  
  J.Phys.Conf.Series (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Double Core Hole Creation and Subsequent Auger Decay in NH_3 and CH_4 Molecules2010
- Author(s)
  J. H. D. Eland, M. Tashiro, P. Linusson, M. Ehara, K. Ueda, R. Feifel
- Journal Title
  
  Phys. Rev. Lett
  
  Volume: 105 Issue: 21
- DOI
  10.1103/physrevlett.105.213005
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Double Core-Hole Electron Spectroscopy for Open-Shell Molecules : Theoretical Perspective2010
- Author(s)
  M.Tashiro, M.Ehara, K.Ueda
- Journal Title
  
  Chem.Phys.Left.
  
  Volume: 496 Pages: 217-222
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[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 Spectroscopy2010
- Author(s)
  R.Fukuda, M.Ehara, H.Nakatsuji, N.Kishimoto, K.Ohno
- Journal Title
  
  J.Chem.Phys. 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[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 Spectroscopy2010
- Author(s)
  R.Fukuda, M.Ehara, H.Nakatsuji, N.Kishimoto, K.Ohno
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Double Core-Hole Electron Spectroscopy for Open-Shell Molecules : Theoretical Perspective2010
- Author(s)
  M. Tashiro, M. Ehara, K. Ueda
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 496 Pages: 217-222
- DOI
  10.1016/j.cplett.2011.11.062
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019, KAKENHI-PROJECT-23750029, KAKENHI-PROJECT-24350017
[Journal Article] Double Core Hole Creation and Subsequent Auger Decay in NH_3 and CH_4 Molecules2010
- Author(s)
  J.H.D.Eland, M.Tashiro, P.Linusson, M.Ehara, K.Ueda, R.Feifel
- Journal Title
  
  Phys.Rev.Lett.
  
  Volume: 105
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Theoretical Spectroscopy of Inner-shell Electronic Processes and Photochemistry of Fluorecent Molecules2009
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Low-lying Valence Excited States of Open-shell Triatomic Molecules Studied Using the Electron-attached and Ionized SAC-CI and EOM-CC Methodologies2009
- Author(s)
  M. Ehara, J. R. Gour, P. Piecuch
- Journal Title
  
  Mol. Phys
  
  Volume: 107 Issue: 8-12 Pages: 871-880
- DOI
  10.1080/00268970802672668
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[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 Methodologies2009
- Author(s)
  M.Ehara, J.R.Gour, P.Piecuch
- Journal Title
  
  Mol.Phys. (in press.)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[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 Appmximation2009
- Author(s)
  W.Mizukami, Y.Kurashige, M.Ehara, T.Yanai, T.Itoh
- Journal Title
  
  J.Chem.Phys. 131
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Relativistic Effect in the K-shell Ionizations : SAC-CI general-R Study based on DK2 Hamiltonian2009
- Author(s)
  M.Ehara, K.Kuramoto, H.Nakatsuji
- Journal Title
  
  Chem.Phys. 356
  
  Pages: 195-198
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Low-lying Valence Excited States of Open-shell Triatomic Molecules Studied Using the Electron-attached and Ionized Symmetry-Adapted Cluster-Configuration Interaction and Equation-of-Motion Coupled Cluster Methodologies2009
- Author(s)
  M.Ehara, J.R.Gour, P.Piecuch
- Journal Title
  
  Mol.Phys. 107
  
  Pages: 871-880
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] High-precision Ab initio Core-level Spectroscopy2009
- Author(s)
  M.Ehara
- Journal Title
  
  J.Phys.Conf.Series. 194
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Possible Reaction Pathway in Methanol Dehydrogenation on Pt and Ag Surfaces/Clusters Starting from OH Scission: Dipped Adcluster Model Study2009
- Author(s)
  T. Watanabe, M. Ehara, K. Kuramoto, H. Nakatsuji
- Journal Title
  
  Surf. Sci. 603
  
  Pages: 641-646
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] High Resolution X-ray Photoelectron Spectroscopy on Nitrogen Molecules2009
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Relativistic Effect in the K-shell Ionizations: SAC-CI general-R Study Based on DK2 Hamiltonian2009
- Author(s)
  M. Ehara, K. Kuramoto, H. Nakatsuji
- Journal Title
  
  Chem. Phys. 356
  
  Pages: 195-198
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Possible Reaction Pathway in Methanol Oxdation on Pt and Ag Surface Starting from OH Scission : Dipped Adcluster Model Study2009
- Author(s)
  T.Watanabe, M.Ehara, K.Kuramoto, H.Nakatsuji
- Journal Title
  
  Surface Science 603
  
  Pages: 641-646
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Relativistic Effect in the K-shell Ionizations : SAC-CI general-R Study Based on DK2 Hamiltonian2009
- Author(s)
  M. Ehara, K. Kuramoto, H. Nakatsuji
- Journal Title
  
  Chem. Phys
  
  Volume: 356 Issue: 1-3 Pages: 195-198
- DOI
  10.1016/j.chemphys.2008.10.029
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Absorption and Emission Spectra of UVB Blocking Methoxy Substituted Cinnamates Investigated by the SAC-CI Method2009
- Author(s)
  M. Promkatkaew, S. Suramitr, T.K. Karpkird, S. Namuangruk, M. Ehara, S. Hannongbua
- Journal Title
  
  J. Chem. Phys. 131
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Low-lying Valence Excited States of Open- shell Triatomic Molecules Studied Using the Electron-attached and Ionized SAC-CI and EOMCC Methodologies2009
- Author(s)
  M. Ehara, J.R. Gour, P. Piecuch
- Journal Title
  
  Mol. Phys. 107
  
  Pages: 871-880
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Theoretical Spectroscopy of Inner-shell Electronic Processes and Photochemistry of Fluorecent Molecules2009
- Author(s)
  M. Ehara, H. Nakatsuji
- Journal Title
  
  Progress in Theoretical Chemistry and Physics 20
  
  Pages: 103-124
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Relativistic Effect in the K-shell Ionizations : SAC-CI general-R Study Based on DK2 Hamiltonian2009
- Author(s)
  M.Ehara, K.Kuramoto, H.Nakatsuji
- Journal Title
  
  Chem.Phys. 356
  
  Pages: 195-198
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350019
[Journal Article] Theoretical Spectroscopy of Inner-shell Electronic Processes and Photochemistry of Fluorescent Molecules2009
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[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 Approximation2009
- Author(s)
  W. Mizukami, Y. Kurashige, M. Ehara, T. Yanai, T. Itoh
- Journal Title
  
  J. Chem. Phys. 131
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Possible Reaction Pathway in Methanol Dehydrogenation on Pt and Ag Surfacea/Clusters Starting from OH Scission : Dipped Adcluster Model Study2009
- Author(s)
  T.Watanabe, M.Ehara, K.Kuramoto, H.Nakatsuji
- Journal Title
  
  Surf.Sci. 603
  
  Pages: 641-646
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Mechanism of the Palladium- Catalyzed Regioselective Silaboration of Allene: Theoretical Study2008
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Mechanism of the Palladium-Catalyzed Redioselective Silaboration of Allene: Theoretical Study2008
- Author(s)
  Y. Abe, K. Kuramoto, M. Ehara, H. Nakatsuji, M. Suginome, M. Murakami, Y. Ito
- Journal Title
  
  Organometallics (in press)
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Electronic Structure and Optical Properties of Chelating Hetero-Atomic Conjugated Molecules : ASAC-CI Study2008
- Author(s)
  Y.Lu, M.Ehara
- Journal Title
  
  Theor.Chem.Acc. 129
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Vibration-induced suppression of valence-Rydberg mixing in the 01s→ nssigma Rydberg series in N202008
- 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
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Geometry Relaxation after Inner-Shell Electronic Excitations and Ionizations2008
- Author(s)
  M.Ehara, H.Nakatsuji
- Journal Title
  
  Coll.Czech.Chem.Commun. 73
  
  Pages: 771-785
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Electronic Transitions in cis- and trans- Dichloroethylenes and in Tetrachloroethylene2008
- Author(s)
  S.Arulmozhiraja, M.Ehara, H.Nakatsuji
- Journal Title
  
  J.Chem.Phys 129
- NAID
  120001462555
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Mechanism of the Palladium-Catalyzed Redioselective Silaboration of Allene: Theoretical Study2008
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Vibration-Induced Suppression of Valence-Rydberg Mixing in the O1s→nsσ Rydberg Series in N_2O2008
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Vibration-Induced Suppression of Valence- Rydberg Mixing in the O1s→nsσRydberg Series in N2O2008
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Vibration-Induced Suppression of Valence-Rydberg Mixing in the O1s→nsσ Rydberg Series in N2O2008
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Vibration-Induced Suppression of Valence- Rydberg Mixing in the O1s→nsσ Rydberg Series in N_2O2008
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] A Mechanism of the Palladium-Catalyzed Regioselective Silaboration of Allene : A Theoretical Study2008
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Inrougn-Cage Coupling between subsutuents : Synthesis and varience Ionized states or Bridgehead Disubstituted Parent and Hexafluorinated Bicyclo[l.l.l]pentane Derivatives, C5X6Y22007
- 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)
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone: A Theoretical Study2007
- Author(s)
  Y. Honda, M. Hada, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Phys. Chem. A 111
  
  Pages: 2634-2639
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Active-space SAC-CI and EOM-CC Methods for High Accuracy Calculations of Potential Energy Surfaces of Radicals2007
- Author(s)
  Y. Ohtsuka, P. Piecuch, J.R. Gour, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Chem. Phys. 126
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Vibrationally resolved central and terminal nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule2007
- 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
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Vibrationally resolved central and terminal nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule2007
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone: A Theoretical Study2007
- Author(s)
  Y. Honda, M. Hada, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Phys. Chem. A. 111
  
  Pages: 2634-2639
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Symmetry and vibrationally resolved absorption spectra near the O K edge of N20: experiment and theory2007
- Author(s)
  T. Tanaka, R. Feifel, H. Tanaka, M. Hoshino, M. Kitajima, L. Karlsson, K. Ueda, M. Ehara, R. Fukuda, R. Tamaki, H. Nakatsuji
- Journal Title
  
  Chem. Phys. Lett. 435
  
  Pages: 182-187
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Active-space symmetry-adapted-cluster configuration-interaction for high accuracy calculations of potential energy surfaces of radicals2007
- Author(s)
  Y.Ohtsuka, P.Piecuch, J.R.Gour, M.Ehara, H.Nakatsuji
- Journal Title
  
  J.Chem.Phys. (in press)
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Symmetry and Vibrationally Resolved Absorption Spectra Near the O K Edge of N2O: Experiment and Theory2007
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Investigation of the Electronic Spectra and Excited State Geometries of PPV and PP by the SAC-CI Method2007
- Author(s)
  B. Saha, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Phys. Chem. A 111
  
  Pages: 5473-5481
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone : A Theoretical Study2007
- Author(s)
  Y.Honda, M.Hada, M.Ehara, H.Nakatsuji
- Journal Title
  
  J.Phys.Chem.A (in press)
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Active-space symmetry-adapted-cluster configuration-interaction for high accuracy calculations of potential energy surfaces of radicals2007
- Author(s)
  Y. Ohtsuka, P. Piecuch, J. R. Gour, M. Ehara, H. Nakatsuji,
- Journal Title
  
  J. Chem. Phys. 126
- Data Source
  KAKENHI-PROJECT-14GS0217
[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, C5X6Y22007
- 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
- Data Source
  KAKENHI-PROJECT-14GS0217
[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) method2007
- Author(s)
  B. Saha, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Phys. Chem. A 111
  
  Pages: 5473-5481
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Electronic excitations of fluoroethylene2007
- Author(s)
  S.Arulmozhiraja, M.Ehara, H.Nakatsuji
- Journal Title
  
  J.Chem.Phys. 126
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Investigation of the Electronic Spectra and Excited State Geometries of PPV and PP by the SAC-CI Method2007
- Author(s)
  B. Saha, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Phys. Chem A, 111
  
  Pages: 5473-5481
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Electronic excitations of fluoroethylene2007
- Author(s)
  S. Arulmozhiraja, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Chem. Phys. 126
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Symmetry and vibrationally resolved absorption spectra near the O K edge of N_2O : experiment and theory2007
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[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) Method2007
- Author(s)
  B. Saha, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Phys. Chem. A. 111
  
  Pages: 5473-5481
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[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, C5X6Y22007
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Vibrationally resolved C and 01s photoelectron spectra of carbon dioxide2007
- 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
  
  J. Electron Spectrosc. Relat. Pheonom. 155
  
  Pages: 54-57
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Vibrationally resolved C1s and O1s photoelectron spectra of carbon dioxide2007
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[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 Radicals2007
- Author(s)
  Y. Ohtsuka, P. Piecuch, J.R. Gour, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Chem. Phys. 126
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Symmetry-dependent vibrational excitation in N ls photoionization of N_2 : experiment and theory2006
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] C1s and O1s photoelectron satellite spectra of CO with the symmetry-dependent vibrational excitations2006
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] High resolution O 1s photoelectron satellite spectrum of H_2O2006
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Electronic spectra and photodissociation of vinyl chloride - A SAC-CI study2006
- Author(s)
  S.Arulmozhiraja, R.Fukuda, M.Ehara, H.Nakatsuji
- Journal Title
  
  J.Chem.Phys. 124
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Theoretical Fine Spectroscopy with SAC-CI Method : Outer and Inner-Valence Ionization Spectra of Furan,Pyrrole,and Thiophene2006
- Author(s)
  M.Ehara, Y.Ohtsuka, H.Nakatsuji, M.Takahashi, Y.Udagawa
- Journal Title
  
  J.Chem.Phys. 122
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Electromic Spectra and Photodissociation of Vinyl Chloride-A SAC-CI study2006
- Author(s)
  S.Arulmozhiraja, R.Fukuda, M.Ehara, H.Nakatsuji
- Journal Title
  
  J. Chem. Phys. 124
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Vibrationally resolved C and O 1s photoelectron spectra of carbon monoxide2006
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Vibrationally Resolved C and O ls Photoelectron Spectra of Carbon Monoxide2006
- 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
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Valence ionized states of 4π-electron molecules with low-lying satellites : n-π^* and π-π^* transitions2006
- Author(s)
  M.Ehara, M.Nakata, H.Nakatsuji
- Journal Title
  
  Mol.Phys. 104
  
  Pages: 971-982
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Cls and O 1s photoelectron satellite spectra of CO with the symmetry-dependent vibrational excitations2006
- 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
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Electronic spectra and photodissociation of vinyl chloride-A SAC-CI study2006
- Author(s)
  S. Arulmozhiraja, R. Fukuda, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Chem. Phys. 124
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Symmetry-dependent vibrational excitation in N 1s photoionization of N_2: experiment and theory2006
- Author(s)
  M. Ehara, H. 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
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] C_4Cl: Bent or linear?2006
- Author(s)
  S. Arulmozhiraja, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Chem. Phys. 125
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Valence Ionized States with Low-lying Satellites : n-π^* and π-π^* Transitions in 4π-Electron Molecules2006
- Author(s)
  M.Ehara, M.Nakata, H.Nakatsuji
- Journal Title
  
  Mol. Phys. (in press)
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Singly and doubly excited states of butadiene, acrolein, and glyoxal : Geometries and electronic spectra2006
- Author(s)
  B.Saha, M.Ehara, H.Nakatsuji
- Journal Title
  
  J.Chem.Phys. 125
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde2006
- Author(s)
  T. Yonehara, S. Kato
- Journal Title
  
  J. Chem. Phys. 125
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra2006
- Author(s)
  B. Saha, M. Ehara, H. Nakatsuji
- Journal Title
  
  J. Chem. Phys. 125
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] C_4Cl : Bent or linear?2006
- Author(s)
  S.Arulmozhiraja, M.Ehara, H.Nakatsuji
- Journal Title
  
  J.Chem.Phys. 125
- Data Source
  KAKENHI-PROJECT-18066007
[Journal Article] Symmetry-Resolved Vibrational Spectra of Carbon K-shell Photoelectron Satellites in Carbon Monoxide : Experiment and Theory2005
- Author(s)
  K.Ueda, M.Hoshino, T.Tanaka, M.Kitajima, H.Tanaka, A.De Fanis, Y.Tamenori, M.Ehara, F.Oyagi, K.Kuramoto, H.Nakatsuji
- Journal Title
  
  Phys.Rev.Lett. 94
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Iterative CI general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules.2005
- Author(s)
  H.Nakatsuji, M.Ehara
- Journal Title
  
  J.Chem.Phys. (in press)
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] SAC-CI theoretical Inverstigation on Electronic Structure of Fluorene-Thiophene Oligomers2005
- Author(s)
  P.Poolmee, S.Hannongbua, M.Ehara, H.Nakatsuji
- Journal Title
  
  Polymer 46
  
  Pages: 6474-6484
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Outer-and inner-valence ionization spectra of CO and N_2 : SAC-CI general-R Study2005
- Author(s)
  M.Ehara, M.Ishida, H.Nakatsuji
- Journal Title
  
  Collection of Czechoslovak Chemical Communications 70
  
  Pages: 881-904
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] C1s and O1s photoelectron spectra of formaldehyde with satellites : theory and experiment2005
- Author(s)
  K.Kuramoto, M.Ehara, H.Nakatsuji et al.
- Journal Title
  
  J.Electron Spectrosc.Relat.Pheonom. 142
  
  Pages: 253-259
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Theoretical fine spectroscopy with SAC-CI general-R method : First-row K-shell ionizations and their satellites2005
- Author(s)
  K.Kuramoto, M.Ehara, H.Nakatsuji
- Journal Title
  
  J.Chem.Phys. 122
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Theoretical Studies on Magnetic Circular Dichroism by the Finite Perturbation Method and Relativistic Corrections2005
- Author(s)
  Y.Honda, M.Hada, M.Ehara, H.Nakatsuji
- Journal Title
  
  J. Chem. Phys. 123
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Cumulative reaction probabilities for the unimolecular dissociation and isomerization reactions of formaldehyde2004
- Author(s)
  T.Yonehara, T.Yamamoto, S.Kato
- Journal Title
  
  Chem.Phys.Lett. 393
  
  Pages: 98-101
- Data Source
  KAKENHI-PROJECT-14GS0217
[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
- Data Source
  KAKENHI-PROJECT-18066007
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Nanocluster and Heterogeneous Catalysis: Interplay between Theory and Experiment2023
- Author(s)
  M. Ehara
- Organizer
  Taiwan International Conference on Catalysis (TICC-2023)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] Inverse Design Approach of Photofunctional Molecular Aggregates and Molecule-Nanocluster Systems2023
- Author(s)
  Masahiro Ehara
- Organizer
  Workshop 2022 on Multiscale Simulation of Complex Reacting Systems (StudyCamp2022)
- Invited
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] Aggregation Induced Photoluminescence of Metal Complexes and Nanoclusters2023
- Author(s)
  M. Ehara
- Organizer
  Chimie ParisTech
- Invited
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] 量子逆設計理論による機能設計および分子研・計算センターのデータ科学への取組み2023
- Author(s)
  江原正博
- Organizer
  データ連携部会　第5回意見交換会
- Invited
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] Photofunctions of Complex Systems and Nanoclusters2023
- Author(s)
  M. Ehara
- Organizer
  Chimie ParisTech
- Invited
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] Theoretical Design of Photofunctional Molecular Aggregates and Molecule-Nanocluster Systems for Optical Properties with Inverse Design Approach2023
- Author(s)
  M. Ehara and T. Shiraogawa
- Organizer
  The 10th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] Nanocluster and Heterogeneous Catalysis: Interplay between Theory and Experiment2023
- Author(s)
  M. Ehara
- Organizer
  The 16th Eurasia Conference on Chemical Sciences 2023
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] Photofunctions of Complex Systems and Nanoclusters Focusing on Inverse Design Approach2023
- Author(s)
  M. Ehara
- Organizer
  The 26th Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXVI),
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] 分子集合系と金属クラスターの光物性に関する理論研究2023
- Author(s)
  江原正博
- Organizer
  ワークショップ「キラルな光とキラルな物質」
- Invited
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] 分子集合系と金属クラスターの光物性に関する理論研究2023
- Author(s)
  江原正博
- Organizer
  ワークショップ「キラルな光とキラルな物質」
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] Photofunctions of Complex Systems and Nanoclusters Focusing on Inverse Design Approach2023
- Author(s)
  M. Ehara
- Organizer
  IIIT Hyderabad
- Invited
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] 多孔性分子結晶PdII-MMFによる光照射オレフィン移動反応の反応機構2023
- Author(s)
  江原正博
- Organizer
  IQCE量子科学探索講演会2022「量子化学で探る化学の最先端」
- Invited
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] Photofunctions of Complex Systems and Nanoclusters Focusing on Inverse Design Approach2023
- Author(s)
  M. Ehara, T. Shiraogawa, P. Zhao
- Organizer
  Theory and Applications of Computational Chemistry (TACC2023)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] Inverse Design Approach of Photofunctional Molecular Aggregates and Molecule-Nanocluster System2023
- Author(s)
  Masahiro Ehara
- Organizer
  Workshop 2022 on Multiscale Simulation of Complex Reacting Systems (StudyCamp2022)
- Invited
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] 分子集合体・金属クラスターのキラル光物性に関する理論的研究2022
- Author(s)
  江原正博
- Organizer
  計算アストロバイオロジー2022
- Invited
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] 励起子結合法と量子逆設計理論の光物性への応用2022
- Author(s)
  江原正博
- Organizer
  キラル光物質科学第1回トレーニング工房
- Invited
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] Theoretical Studies on Photofunctional Systems and Heterogeneous Catalysts (English)2022
- Author(s)
  江原正博
- Organizer
  第41回CMD3ワークショップ（先端事例講義）
- Invited
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] 励起子結合法と量子逆設計理論の光物性への応用2022
- Author(s)
  江原正博
- Organizer
  キラル光物質科学第1回トレーニング工房
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] 不均一系触媒・クラスター触媒の理論・計算科学2022
- Author(s)
  江原正博
- Organizer
  触媒学会界面分子変換研究会ワークショップ「固体触媒の活性構造を知る」
- Invited
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] Theoretical Studies on Photofunctional Systems and Heterogeneous Catalysts2022
- Author(s)
  江原正博
- Organizer
  第41回CMD3ワークショップ（先端事例講義）
- Invited
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] DFT・TDDFT法の基礎：分子系・金属クラスター系のキラル光物性の理論計算2022
- Author(s)
  江原正博
- Organizer
  キラル光物質科学第1回トレーニング工房
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] 多孔性分子結晶PdII-MMFによる光照射オレフィン移動反応の反応機構2022
- Author(s)
  江原正博
- Organizer
  IQCE量子科学探索講演会2022「量子化学で探る化学の最先端」
- Invited
- Data Source
  KAKENHI-PLANNED-22H05133
[Presentation] DFT・TDDFT法の基礎：分子系・金属クラスター系のキラル光物性の理論計算2022
- Author(s)
  江原正博
- Organizer
  キラル光物質科学第1回トレーニング工房
- Invited
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] 分子集合体・金属クラスターのキラル光物性に関する理論的研究2022
- Author(s)
  江原正博
- Organizer
  計算アストロバイオロジー2022
- Invited
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] Theoretical Design of Photofunctional Molecular Aggregates and Molecule-Nanocluster Systems for Optical Properties with Inverse Design Approach2022
- Author(s)
  M. Ehara, T. Shiraogawa, P. Zhao
- Organizer
  The 10th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] 超高速レーザー分光で紐解く分子集積体の無輻射過程と光機能2022
- Author(s)
  ○宮田潔志，江原巧，笠僚宏，川嶋優介，濱地智之，西村亘生，山内朗生，小堀康博，小野利和，渡辺豪，楊井伸浩，恩田健
- Organizer
  第３３回配位化合物の光化学討論会
- Data Source
  KAKENHI-PROJECT-20H05676
[Presentation] 不均一系触媒・クラスター触媒の理論・計算科学2022
- Author(s)
  江原正博
- Organizer
  触媒学会界面分子変換研究会ワークショップ「固体触媒の活性構造を知る」
- Invited
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and Heterogeneous Catalysts2021
- Author(s)
  M. Ehara
- Organizer
  The 2nd IMS-SKKU-UJN symposium on Molecular Science
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] Theoretical Studies on Heterogeneous and Nanocluster Catalysts: Collaborations with Experiment2021
- Author(s)
  M. Ehara
- Organizer
  The 8th International Symposium of Institute for Catalysis: Novel Approaches for Next Generation Catalysis
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Studies on Heterogeneous and Nanocluster Catalysts: Collaborations with Experiment2021
- Author(s)
  M. Ehara
- Organizer
  The 8th International Symposium of Institute for Catalysis: Novel Approaches for Next Generation Catalysis
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] Theoretical Chemistry for Complex Systems: Pd-Au Nanocluster and Heterogeneous Catalysts2021
- Author(s)
  M. Ehara
- Organizer
  Pacifichem 2021: Symposium (#393) Triangle of Heterogeneous Catalysis, Surface Science, and Theory
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] Theoretical Chemistry for Complex Systems: Pd-Au Nanocluster and Heterogeneous Catalysts2021
- Author(s)
  M. Ehara
- Organizer
  Pacifichem 2021: Symposium (#393) Triangle of Heterogeneous Catalysis, Surface Science, and Theory
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and Heterogeneous Catalysts2021
- Author(s)
  M. Ehara
- Organizer
  The 2nd IMS-SKKU-UJN symposium on Molecular Science
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] 不均一系触媒の構造と機能に関する理論研究2020
- Author(s)
  江原正博
- Organizer
  第126回触媒討論会「コンピューターの利用」
- Invited
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach2020
- Author(s)
  M. Ehara
- Organizer
  Japan-Norway Bilateral Symposium from Fundamental Chemistry to Porous Materials: Theory and Experiment
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] 不均一系触媒の構造と機能に関する理論研究2020
- Author(s)
  江原正博
- Organizer
  第126回触媒討論会「コンピューターの利用」
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach2020
- Author(s)
  M. Ehara
- Organizer
  Japan-Norway Bilateral Symposium from Fundamental Chemistry to Porous Materials: Theory and Experiment
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02718
[Presentation] Coordination Asymmetry: Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems2019
- Author(s)
  M. Ehara
- Organizer
  The 9th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] 合金微粒子触媒の構造と機能に関する理論研究2019
- Author(s)
  江原正博
- Organizer
  触媒学会若手会第40回夏の研修会
- Invited
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Approaches for Coordination Asymmetry: Photoreaction in MMF and Chiroptical Spectroscopy2019
- Author(s)
  M. Ehara
- Organizer
  Combination of Theoretical/Computational Studies and Experiments toward Porous Coordination Polymers/ Metal Organic Frameworks
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems2019
- Author(s)
  Masahiro Ehara
- Organizer
  Pure and Applied Chemistry International Conference 2019 (PACCON 2019)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems2019
- Author(s)
  Masahiro Ehara
- Organizer
  Pure and Applied Chemistry International Conference 2019 (PACCON 2019)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 担持クラスター触媒の理論・計算化学2018
- Author(s)
  江原　正博
- Organizer
  第55回触媒研究懇談会
- Invited
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Wavefunction Theory for Photophysical Properties of Functional Molecules2018
- Author(s)
  Masahiro Ehara
- Organizer
  Japan-India Mini Workshop
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and Heterogeneous Catalysts2018
- Author(s)
  Masahiro Ehara
- Organizer
  Pre-conference of TOCAT8 and the 5th International Symposium of Institute for Catalysis
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 光機能分子の励起状態に関する理論的研究2018
- Author(s)
  江原　正博
- Organizer
  第3回キラルルミネッセンスセミナー
- Invited
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Element Strategy for Catalysts and Batteries2018
- Author(s)
  Masahiro Ehara
- Organizer
  SOKENDAI Asian Winter School, "Challenges for New Frontiers in Molecular Science: From Basics to Advanced Researches"
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 金属微粒子触媒の理論化学2018
- Author(s)
  江原　正博
- Organizer
  第４１回グリーンセミナー
- Invited
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Element Strategy for Catalysts and Batteries2018
- Author(s)
  Masahiro Ehara
- Organizer
  SOKENDAI Asian Winter School, "Challenges for New Frontiers in Molecular Science: From Basics to Advanced Researches"
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] 複雑系の理論・計算化学：光機能分子への応用2018
- Author(s)
  江原　正博
- Organizer
  近畿大学第14回光化学セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems2018
- Author(s)
  Masahiro Ehara
- Organizer
  The 7th Japan-Czech-Slovak Symposium
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Molecular Spectroscopy using SAC-CI: Collaboration with ATR-FUV Spectroscopy2018
- Author(s)
  Masahiro Ehara
- Organizer
  International Conference on Advanced Molecular Spectroscopy
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 金属微粒子触媒の理論化学2018
- Author(s)
  江原　正博
- Organizer
  第４１回グリーンセミナー
- Invited
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 担持クラスター触媒の理論・計算化学2018
- Author(s)
  江原　正博
- Organizer
  第55回触媒研究懇談会
- Invited
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Wavefunction Theory for Photophysical Properties of Functional Molecules2018
- Author(s)
  Masahiro Ehara
- Organizer
  Japan-India Mini Workshop
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 光機能分子の励起状態に関する理論的研究2018
- Author(s)
  江原　正博
- Organizer
  第3回キラルルミネッセンスセミナー
- Invited
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] 複雑系の理論・計算化学：光機能分子への応用2018
- Author(s)
  江原　正博
- Organizer
  近畿大学第14回光化学セミナー
- Invited
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems2018
- Author(s)
  Masahiro Ehara
- Organizer
  The 7th Japan-Czech-Slovak Symposium
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and Heterogeneous Catalysts2018
- Author(s)
  Masahiro Ehara
- Organizer
  Pre-conference of TOCAT8 and the 5th International Symposium of Institute for Catalysis
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Approaches to Asymmetry: Photoreaction in MMF and Spectroscopy2018
- Author(s)
  Masahiro Ehara
- Organizer
  The 2nd International Symposium on Coordination Asymmetry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Approaches to Asymmetry: Photoreaction in MMF and Spectroscopy2018
- Author(s)
  Masahiro Ehara
- Organizer
  The 2nd International Symposium on Coordination Asymmetry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Theoretical Molecular Spectroscopy using SAC-CI: Collaboration with ATR-FUV Spectroscopy2018
- Author(s)
  Masahiro Ehara
- Organizer
  International Conference on Advanced Molecular Spectroscopy
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and heterogeneous catalysts2017
- Author(s)
  M. Ehara
- Organizer
  Forum for Molecular Science, Xi'an Jiaotong University
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI2017
- Author(s)
  M. Ehara
- Organizer
  The 8th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and heterogeneous catalysts2017
- Author(s)
  M. Ehara
- Organizer
  Forum for Molecular Science, Xi'an Jiaotong University
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Theoretical Chemistry for Complex Systems: Approach from Accurate Electronic Structure Theory2017
- Author(s)
  M. Ehara
- Organizer
  Fudan University
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI2017
- Author(s)
  M. Ehara, T. Sommerfeld
- Organizer
  Recent Advances in Many-Electron Theory (RAMET) 2017
- Place of Presentation
  Goa, India
- Year and Date
  2017-02-09
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Structure and Catalytic Activity of Nanocluster Catalysts2017
- Author(s)
  M. Ehara
- Organizer
  The 21st International Annual Symposium on Computational Science and Engineering (ANSCSE21)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Theoretical Molecular Spectroscopy using SAC-CI2017
- Author(s)
  M. Ehara
- Organizer
  The 2nd International Symposium on Quantum Chemistry at Kwansei Gakuin University
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Structure and Catalytic Activity of Nanocluster Catalysts2017
- Author(s)
  M. Ehara
- Organizer
  The 21st International Annual Symposium on Computational Science and Engineering (ANSCSE21)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Molecular Spectroscopy using SAC-CI2017
- Author(s)
  M. Ehara
- Organizer
  The 2nd International Symposium on Quantum Chemistry at Kwansei Gakuin University
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 紫外・遠紫外領域に観測される電子状態と分子間相互作用の理論的解析2017
- Author(s)
  江原正博
- Organizer
  日本分光学会遠紫外分光部会第2回講演会「拓かれる紫外・遠紫外分光法の研究領域」
- Place of Presentation
  関西学院大学東京丸の内キャンパス、丸の内、東京
- Year and Date
  2017-01-07
- Invited
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Relevance of Interface Region in Supported Nanocluster Catalysts2017
- Author(s)
  M. Ehara
- Organizer
  The 5th Modeling of Chemical and Biological Reactivity (MCBR-5)
- Place of Presentation
  Chennai, India
- Year and Date
  2017-02-18
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Interface in Supported Nanocluster Catalysts2017
- Author(s)
  M. Ehara
- Organizer
  First Joint Symposium of IMS-NANOTEC
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] 電子共鳴状態の理論研究2017
- Author(s)
  江原　正博
- Organizer
  第１１回分子科学討論会
- Invited
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Element Strategy for Catalysts and Batteries2017
- Author(s)
  M. Ehara
- Organizer
  Shanghai University
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Theoretical Chemistry for Complex Systems: Approach from Accurate Electronic Structure Theory2017
- Author(s)
  M. Ehara
- Organizer
  Fudan University
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Relevance of Interface Region in Supported Nanocluster Catalysts2017
- Author(s)
  M. Ehara
- Organizer
  The 5th Modeling of Chemical and Biological Reactivity (MCBR-5)
- Place of Presentation
  Chennai, India
- Year and Date
  2017-02-18
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Element Strategy for Catalysts and Batteries2017
- Author(s)
  M. Ehara
- Organizer
  Shanghai University
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI2017
- Author(s)
  M. Ehara, T. Sommerfeld
- Organizer
  Recent Advances in Many-Electron Theory (RAMET) 2017
- Place of Presentation
  Goa, India
- Year and Date
  2017-02-09
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Interface in Supported Nanocluster Catalysts2017
- Author(s)
  M. Ehara
- Organizer
  First Joint Symposium of IMS-NANOTEC
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 紫外・遠紫外領域に観測される電子状態と分子間相互作用の理論的解析2017
- Author(s)
  江原正博
- Organizer
  日本分光学会遠紫外分光部会第2回講演会「拓かれる紫外・遠紫外分光法の研究領域」
- Place of Presentation
  関西学院大学東京丸の内キャンパス、丸の内、東京
- Year and Date
  2017-01-07
- Invited
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 電子共鳴状態の理論研究2017
- Author(s)
  江原　正博
- Organizer
  第１１回分子科学討論会
- Invited
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI2017
- Author(s)
  M. Ehara
- Organizer
  The 8th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Recent Progress in CAP/SAC-CI Method for Locating Resonance States2016
- Author(s)
  M. Ehara, T. Sommerfeld
- Organizer
  ISTCP IX 2016 Conference
- Place of Presentation
  Grand Forks, North Dakota, USA
- Year and Date
  2016-07-17
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 非対称配位場をもつ金属錯体の光学物性と触媒活性：理論計算化学からのアプローチ2016
- Author(s)
  江原正博
- Organizer
  分子研研究会「金属錯体の非対称配位圏設計と異方集積化が拓く新物質創成科学」
- Place of Presentation
  分子科学研究所, 愛知県, 岡崎市
- Year and Date
  2016-03-05
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Recent Progress in CAP/SAC-CI Method for Locating Resonance States2016
- Author(s)
  M. Ehara, T. Sommerfeld
- Organizer
  ISTCP IX 2016 Conference
- Place of Presentation
  Grand Forks, North Dakota, USA
- Year and Date
  2016-07-17
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] 触媒・電池元素戦略における理論研究のアプローチ2016
- Author(s)
  江原正博
- Organizer
  SJ化学フェスタ「触媒・電池の創造戦略～実験と理論計算科学のインタープレイ！」
- Place of Presentation
  タワーホール船堀、船堀、東京
- Year and Date
  2016-11-14
- Invited
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Recent Progress in PCM SAC-CI and CAP/SAC-CI2016
- Author(s)
  M. Ehara
- Organizer
  The 15th Theoretical Chemistry Symposium (TCS)
- Place of Presentation
  Hyderabad, India
- Year and Date
  2016-12-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] 触媒・電池元素戦略における理論研究のアプローチ2016
- Author(s)
  江原正博
- Organizer
  CSJ化学フェスタ「触媒・電池の創造戦略～実験と理論計算科学のインタープレイ！」
- Place of Presentation
  タワーホール船堀、船堀、東京
- Year and Date
  2016-11-14
- Invited
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Photocatalysis on Metal Oxides: DFT study2016
- Author(s)
  M. Ehara
- Organizer
  Ninth International Congress for Innovation in Chemistry (PERCH-CIC Congress IX)
- Place of Presentation
  Pattaya, Thailand
- Year and Date
  2016-06-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Recent Progress in PCM SAC-CI and CAP/SAC-CI2016
- Author(s)
  M. Ehara
- Organizer
  Theory and Applications of Computational Chemistry (TACC2016)
- Place of Presentation
  Seattle, USA
- Year and Date
  2016-08-28
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Recent Progress in PCM SAC-CI and CAP/SAC-CI2016
- Author(s)
  M. Ehara
- Organizer
  The 15th Theoretical Chemistry Symposium (TCS)
- Place of Presentation
  Hyderabad, India
- Year and Date
  2016-12-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 非対称金属配位場を有する超分子系に関する理論研究2016
- Author(s)
  江原正博
- Organizer
  日本化学会「配位アシンメトリー：非対称分子設計と異方集積化に基づく新物質科学」
- Place of Presentation
  同志社大学, 京都府, 京田辺市
- Year and Date
  2016-03-24
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Relevance of Interface Region in Supported Nanocluster Catalysts2016
- Author(s)
  M. Ehara
- Organizer
  EMN Meeting on Computation and Theory Energy Materials Nanotechnology
- Place of Presentation
  Las Vegas, NV USA
- Year and Date
  2016-10-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] 金属微粒子触媒の理論計算化学2016
- Author(s)
  江原正博
- Organizer
  コンピュータ化学部会第95回例会
- Place of Presentation
  大阪産業創造館, 大阪府, 大阪市
- Year and Date
  2016-01-29
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Element Strategy for Catalysts and Batteries2016
- Author(s)
  M. Ehara
- Organizer
  Southeastern Louisiana Univ.
- Place of Presentation
  Hammond, Louisiana, USA
- Year and Date
  2016-10-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Charge Transfer Excitations Studied by the SAC-CI Method2016
- Author(s)
  M. Ehara
- Organizer
  Workshop: Excited States in Complex Systems (ESCS2016)
- Place of Presentation
  Paris, France
- Year and Date
  2016-11-21
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Charge Transfer Excitations Studied by the SAC-CI Method2016
- Author(s)
  M. Ehara
- Organizer
  Workshop: Excited States in Complex Systems (ESCS2016),
- Place of Presentation
  Paris, France
- Year and Date
  2016-11-21
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Recent Progress in PCM SAC-CI and CAP/SAC-CI2016
- Author(s)
  M. Ehara
- Organizer
  Theory and Applications of Computational Chemistry (TACC2016)
- Place of Presentation
  Seattle, USA
- Year and Date
  2016-08-28
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] Relevance of Interface Region in Supported Nanocluster Catalysts2016
- Author(s)
  M. Ehara
- Organizer
  EMN Meeting on Computation and Theory Energy Materials Nanotechnology
- Place of Presentation
  Las Vegas, NV USA
- Year and Date
  2016-10-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511
[Presentation] DFT Study on Nanocluster and Heterogeneous Catalysts2016
- Author(s)
  M. Ehara
- Organizer
  International Symposium on Novel Chemistry and Engineering, VISTEC
- Place of Presentation
  Rayong, Thailand
- Year and Date
  2016-06-30
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04104
[Presentation] Solvent Effects in Excited States: PCM SAC-CI Study2015
- Author(s)
  M. Ehara
- Organizer
  Pacifichem 2015, Recent Progress in Molecular Theory for Excited-state Electronic Structure and Dynamics (#142)
- Place of Presentation
  Honolulu,　U.S.A.
- Year and Date
  2015-12-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Recent Developments and Applications of SAC-CI2015
- Author(s)
  M. Ehara
- Organizer
  CECAM Workshop, Charge Transfer Modeling in Chemistry: New Methods and Solutions for a Long-standing Problem
- Place of Presentation
  Paris, France
- Year and Date
  2015-04-07
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] 金属微粒子触媒の理論化学2015
- Author(s)
  江原正博
- Organizer
  シンポジウム「革新的量子化学の展開」
- Place of Presentation
  キャンパスプラザ京都, 京都府, 京都市
- Year and Date
  2015-05-09
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] 担持金属クラスターの触媒作用に関する理論解析2015
- Author(s)
  江原正博
- Organizer
  触媒討論会「界面分子変換」
- Place of Presentation
  三重大学, 三重県, 津市
- Year and Date
  2015-09-16
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Elements Strategy for Catalysts and Batteries2015
- Author(s)
  M. Ehara
- Organizer
  Sokendai Asian Winter School (AWS2015)
- Place of Presentation
  核融合科学研究所, 岐阜県, 土岐市
- Year and Date
  2015-12-02
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] 不均一系触媒の理論計算科学2015
- Author(s)
  江原正博
- Organizer
  スーパーコンピュータワークショップFY 2015
- Place of Presentation
  分子科学研究所, 愛知県, 岡崎市
- Year and Date
  2015-09-07
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] High throughput computations of solvent effects using PCM SAC-CI approach2015
- Author(s)
  M. Ehara
- Organizer
  Joint Spanish-Japanese Symposium: Computational Approaches for the Study of Chemical and Biological Systems
- Place of Presentation
  Madrid, Spain
- Year and Date
  2015-11-23
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Recent Developments and Applications of SAC-CI2015
- Author(s)
  M. Ehara
- Organizer
  Kwansei Gakuin International Symposium: "Frontiers of Quantum Chemistry"
- Place of Presentation
  関西学院大学, 兵庫県, 宝塚市
- Year and Date
  2015-11-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Recent Developments and Applications of SAC-CI2015
- Author(s)
  M. Ehara
- Organizer
  The 6th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry (JCS-2015)
- Place of Presentation
  Bratislava, Slovakia
- Year and Date
  2015-10-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Unique Bond Activations and Reactions on Heterogeneous Catalysts2015
- Author(s)
  M. Ehara
- Organizer
  ICIQ-FIFC Joint Symposium on “Theory and Computations of Complex Chemical Systems”
- Place of Presentation
  Taragona, Spain
- Year and Date
  2015-11-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Theoretical Studies on the Bond Activation in Heterogeneous Catalysis2015
- Author(s)
  M. Ehara
- Organizer
  Pacifichem 2015, Interplay between Theory and Experiment in Catalytic Research (#277)
- Place of Presentation
  Honolulu,　U.S.A.
- Year and Date
  2015-12-16
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] SAC-CI法の最近の展開2014
- Author(s)
  江原正博
- Organizer
  シンポジウム「量子化学を原点とする未来科学創造に向けて」
- Place of Presentation
  京都, ホテルグランヴィア京都
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] 理論計算化学による微粒子担持触媒へのアプローチ2014
- Author(s)
  江原正博
- Organizer
  第１回元素戦略に基づいた触媒設計シンポジウム
- Place of Presentation
  東京, 首都大学東京
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Au and Au/Pd Nanocluster Catalysts2014
- Author(s)
  M. Ehara
- Organizer
  The 1st IMS-KU Workshop on Molecular Sciences towards Green Sustainability
- Place of Presentation
  Bangkok, Thailand, Kasetsart University
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Chemically Intuitive Indexes for Charge-Transfer Excitation2014
- Author(s)
  M. Ehara
- Organizer
  Pure and Applied Chemistry International Conference (PACCON) 2014
- Place of Presentation
  Khon Kaen,Thailand, Centara Hotel and Convention Centre
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Quantum Chemistry for Excited States2014
- Author(s)
  M. Ehara
- Organizer
  Winter School on Modeling Chemical and Biological Reactivity (MCBR)
- Place of Presentation
  Hyderabad, India, Indian Institute of Information Technology
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Au and Au/Pd Nanocluster Catalysts2014
- Author(s)
  M. Ehara
- Organizer
  The 1st IMS-KU Workshop on Molecular Sciences towards Green Sustainability
- Place of Presentation
  Bangkok, Thailand
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Photochemistry by SAC-CI and TDDFT2013
- Author(s)
  M. Ehara and R. Fukuda
- Organizer
  TD-DFT Conference
- Place of Presentation
  Nantes, France, Universite de Nantes
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] 理論計算によるルミネッセンスの化学2013
- Author(s)
  江原正博
- Organizer
  日本化学会第93春季年会「64-ルミネッセンス化学アンサンブル:多彩な発光機能の基礎と実用展開」
- Place of Presentation
  立命館大学(京都府)(招待講演)
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] 理論計算化学による光機能分子の光物性～SAC-CI法による研究～2013
- Author(s)
  江原正博
- Organizer
  先端化学・材料技術部会コンピューターケミストリ分科会講演会
- Place of Presentation
  東京, 新化学技術推進協会
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Some Recent Works on Excited States and Nanocluster Catalysts2013
- Author(s)
  M. Ehara
- Organizer
  Recent Advances in Correlation Problems
- Place of Presentation
  Kolkata, India,Indian Association for the Cultivation of Science
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] 理論計算科学による光機能分子と微粒子触媒の研究2013
- Author(s)
  江原正博
- Organizer
  2012年度放射光連携研究ワークショップ
- Place of Presentation
  東京大学(東京都)(招待講演)
- Year and Date
  2013-02-14
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Some Recent Works on Exited States and Nanocluster Catalysts2013
- Author(s)
  M. Ehara
- Organizer
  Recent Advances in Correlation Problems
- Place of Presentation
  Kolkata, India
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Theoretical and Computational Chemistry for Photofunctional Molecules and Nanocluster Catalysis2013
- Author(s)
  Masahiro Ehara
- Organizer
  The 3^<rd> ENSCP-IMS joint symposium
- Place of Presentation
  Okazaki, Aichi, Japan(招待講演)
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Catalytic Reactions on Au and Au/Pd Nanoclusters2013
- Author(s)
  M. Ehara
- Organizer
  The 6th Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Gyeongju, Korea
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Catalytic Reactions on Au and Au/Pd Nanoclusters2013
- Author(s)
  M. Ehara
- Organizer
  The 6th Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Gyeongju, Korea, Gyeongju Hilton Hotel
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Theoretical and Computational Chemistry for Photofunctional Molecules2013
- Author(s)
  M. Ehara
- Organizer
  International Congress for Innovation in Chemistry (PERCH-CIC Congress VIII)
- Place of Presentation
  Pattaya, Thailand, Jomtien Palm Beach Hotel
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Quantum Chemistry for Excited States2013
- Author(s)
  M. Ehara
- Organizer
  SOKENDAI Asian Winter School Innovations and Challenges in Molecular Science From Basics to Cutting-edge Researches
- Place of Presentation
  Okazaki, Japan, Okazaki Conference Center
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] heoretical and Computational Chemistry for Photofunctional Molecules and Nanocluster Catalysis2013
- Author(s)
  Masahiro Ehara
- Organizer
  The 3rd ENSCP-IMS joint symposium
- Place of Presentation
  分子科学研究所
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Recent Developments of SAC-CI and Its Applications to Molecular Spectroscopy2012
- Author(s)
  Masahiro Ehara
- Organizer
  The 31^<st> European Congress on Molecular Spectroscopy(EUCMOS)
- Place of Presentation
  Cluj, Romania(招待講演)
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] 理論計算科学による光機能分子と微粒子触媒の研究2012
- Author(s)
  江原正博
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2012」
- Place of Presentation
  東京大学(東京都)(招待講演)
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] 理論・計算科学による元素戦略2012
- Author(s)
  江原正博
- Organizer
  分子科学シンポジウム
- Place of Presentation
  東京大学
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] 理論・計算科学による元素戦略2012
- Author(s)
  江原正博
- Organizer
  分子科学シンポジウム
- Place of Presentation
  東京大学(東京都)(招待講演)
- Year and Date
  2012-06-09
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] The SAC-CI Method : Theory and Applications2011
- Author(s)
  M.Ehara
- Organizer
  The 8^<th> Thai Summer School of Computational Chemistry
- Place of Presentation
  Chiang Mai, Thailand
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Theoretical Spectroscopy and Photophysical Chemistry by SAC-CI2011
- Author(s)
  M.Ehara
- Organizer
  Recent Advances in Many-electron Theory II-2011
- Place of Presentation
  Kolkata, India
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Recent Progress and Applications of SAC-CI2011
- Author(s)
  M.Ehara
- Organizer
  The 5th Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Rotorua, New Zealand
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Theoretical Spectroscopy on Photo-functional Molecules with SAC-CI2011
- Author(s)
  M.Ehara
- Organizer
  The 4^<th> Japan-Czech-Slovak Symposium
- Place of Presentation
  Prague, Czech
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Theoretical Spectroscopy and Photophysical Chemistry by SAC-CI2011
- Author(s)
  M. Ehara
- Organizer
  Recent Advances in Many-Electron Theory II-2011
- Place of Presentation
  India
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Recent Progress and Applications of SAC-CI2011
- Author(s)
  M. Ehara
- Organizer
  The 5^<th> Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Rotorua, New Zealand
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Theoretical Spectroscopy and Photophysical Chemistry Based on Electronic Structure Theory2011
- Author(s)
  M.Ehara
- Organizer
  ENSCP-IMS joint symposium
- Place of Presentation
  Paris, France
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Theoretical Fine Spectroscopy and Photophysical Chemistry with the SAC-CI Method2010
- Author(s)
  M.Ehara
- Organizer
  Pacifichem 2010 Congress ; Symposium for "Computational Quantum Chemistry : Theory and Interactions with Experiment"
- Place of Presentation
  Hawaii, USA
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Theoretical Spectroscopy for Single and Double Core-Hole Ionization2010
- Author(s)
  M.Ehara
- Organizer
  Recent Advances in Many-Electron Theories
- Place of Presentation
  Shankarpur, India
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Photophysical Chemistry based on the SAC-CI Method2010
- Author(s)
  M.Ehara
- Organizer
  The 1st Chlalongkorn-Institute for Molecular Science Joint Symposium
- Place of Presentation
  Bangkok, Thailand
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Theoretical Fine Spectroscopy and Photo-Physical Chemistry Studied by the SAC-CI Method2010
- Author(s)
  M. Ehara
- Organizer
  Pacifichem 2010, Symposium# 10 : Computational Quantum Chemistry : Theory and Interactions with Experiment
- Place of Presentation
  Hawaii, USA
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Theoretical Fine Spectroscopy and Photo-physical Chemistry2010
- 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)
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Theoretical Fine Spectroscopy and Photophysical Chemistry with the SAC-CI Method2010
- Author(s)
  M.Ehara
- Organizer
  The 15th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XV)
- Place of Presentation
  Cambridge, UK
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Photochemistry of Functional Conjugated Molecules Studied by the SAC-CI Method2010
- Author(s)
  M.Ehara
- Organizer
  Pure and Applied Chemistry International Conference 2010
- Place of Presentation
  Ubon Ratchathani, Thailand
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Theoretical Fine Spectroscopy for Valence to Core-electronChemsitry and Dynamics2009
- Author(s)
  M.Ehara
- Organizer
  The 4th Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson, Malaysia
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] High-precision Theoretical Spectroscopy for Biological Chemosensor, Organic Light - Emitting Diodes, and Inner-shell Electronic Processes2009
- Author(s)
  M. Ehara
- Organizer
  The 14th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XVI)
- Place of Presentation
  Madrid, Spain
- Data Source
  KAKENHI-PROJECT-18066007
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] High-precision Theoretical Spectroscopy for Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes2009
- Author(s)
  M. Ehara
- Organizer
  The 14^<th> International Workshop Quantum Systems in Chemistry and Physics(QSCP-XVI)
- Place of Presentation
  Madrid, Spain
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] High-precision Ab initio Core-level Spectroscopy2009
- Author(s)
  M.Ehara
- Organizer
  XXVI ICPEAC International Conference
- Place of Presentation
  Kalamazoo, Michigan, U.S.A
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Theoretical Fine Spectroscopy for Valence to Core-electron Chemsitry and Dynamics2009
- Author(s)
  M. Ehara
- Organizer
  The 4th Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson, Malaysia
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] High-precision Theoretical Spectroscopy for Biological Chemosensor, Organic Hght Emitting Diodes, and Innershen Electronic Processes2009
- Author(s)
  M.Ehara
- Organizer
  The 14th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XVI)
- Place of Presentation
  Madrid, Spain
- Data Source
  KAKENHI-PROJECT-18066007
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Core-level Theoretical Fine Spectroscopy2009
- Author(s)
  M.Ehara
- Organizer
  The 3-rd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry
- Place of Presentation
  Bratislava, Slovakia
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Core-excitation Induced Isomerization : Theoretical Consideration2009
- 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
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Theoretical Fine Spectroscopy for Valence to Core-electron Chemistry and Dynamics2009
- Author(s)
  M. Ehara
- Organizer
  The 4^<th> Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson, Malaysia
- Data Source
  KAKENHI-PROJECT-21350019
[Presentation] Electronic Structure and Optical Properties of Conjugated Molecules : SAC-CI Study2009
- Author(s)
  M.Ehara
- Organizer
  International Conference of Computational Methods in Sciences and Engineering
- Place of Presentation
  Rhodes, Greece
- Data Source
  KAKENHI-PROJECT-18066007
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Theoretical spectroscopy of the inner-shell electronic processes: SAC-CI study2008
- Author(s)
  M. Ehara
- Organizer
  The International Workshop on Photoionization (IWP) Uppsala
- Place of Presentation
  Sweden
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Theoretical spectroscopy of the inner-shell electronic processes : SAC-CI study2008
- Author(s)
  Masahiro Ehara
- Organizer
  The International Workshop on Photoionization (IWP) 2008
- Place of Presentation
  Uppsala, Sweden
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes2008
- Author(s)
  Masahiro Ehara
- Organizer
  The 13th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XIII)
- Place of Presentation
  Lansing, Michigan, USA
- Data Source
  KAKENHI-PROJECT-18066007
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Theoretical Spectroscopy of Photo-functional Materials, Photo-Biological Materials, and Inner-shell Electronic Processes2007
- Author(s)
  M. Ehara
- Organizer
  The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry
- Place of Presentation
  Kyoto, Japan
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes2007
- Author(s)
  M. Ehara
- Organizer
  Workshop on Nuclei and Mesoscopic Physics
- Place of Presentation
  Michigan, USA
- Data Source
  KAKENHI-PROJECT-18066007
[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
- Data Source
  KAKENHI-PROJECT-18066007
[Presentation] Heterogeneous Nanocluster Catalysts
- Author(s)
  M. Ehara
- Organizer
  The 19th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XIX)
- Place of Presentation
  Tamsui, Taipei
- Year and Date
  2014-11-11 – 2014-11-17
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Bond Activation on Supported Nanocluster Catalysts (Invited)
- Author(s)
  M. Ehara
- Organizer
  Asian Academic Seminar 2015
- Place of Presentation
  Kolkata, India
- Year and Date
  2015-03-06 – 2015-03-10
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Au and Au/Pd Nanocluster Catalysts
- Author(s)
  M. Ehara
- Organizer
  The 10th Congress of the World Association of Theoretical and Computational Chemists
- Place of Presentation
  Santiago, Chile
- Year and Date
  2014-10-05 – 2014-10-10
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Au and Au/Pd Nanocluster Catalysts(Invited)
- Author(s)
  M. Ehara
- Organizer
  The 10th Congress of the World Association of Theoretical and Computational Chemists
- Place of Presentation
  Santiago, Chile
- Year and Date
  2014-10-05 – 2014-10-10
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Bond Activation Mechanism on Heterogeneous Nanocluster Catalysts
- Author(s)
  M. Ehara
- Organizer
  The 4th Thailand International Nanotechnology Conference(NanoThailand 2014)
- Place of Presentation
  Bangkok, Thailand
- Year and Date
  2014-11-26 – 2014-11-28
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Bond Activation on Supported Nanocluster Catalysts
- Author(s)
  M. Ehara
- Organizer
  Asian Academic Seminar 2015
- Place of Presentation
  Kolkata, India
- Year and Date
  2015-03-06 – 2015-03-10
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Heterogeneous Nanocluster Catalysts (Invited)
- Author(s)
  M. Ehara
- Organizer
  The 19th International Workshop Quantum Systems in Chemistry and Physics(QSCP-XIX)
- Place of Presentation
  Taipei, Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Solvent Effects in Excited States: PCM-SAC-CI Study
- Author(s)
  M. Ehara, R. Fukuda
- Organizer
  The 14th conference BioInformatics in Torun
- Place of Presentation
  Torun, Poland
- Year and Date
  2014-06-14 – 2014-06-16
- Invited
- Data Source
  KAKENHI-PROJECT-24350017
[Presentation] Bond Activation Mechanism on Heterogeneous Nanocluster Catalysts (Invited)
- Author(s)
  M. Ehara
- Organizer
  The 4th Thailand International Nanotechnology Conference(NanoThailand2014)
- Place of Presentation
  Bangkok, Thailand
- Year and Date
  2014-11-26 – 2014-11-28
- Data Source
  KAKENHI-PROJECT-22000009

1. NAKATSUJI Hiroshi (90026211)

# of Collaborated Projects: 3 results

# of Collaborated Products: 27 results
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# of Collaborated Projects: 3 results

# of Collaborated Products: 2 results
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# of Collaborated Projects: 2 results

# of Collaborated Products: 1 results
4. Sommerfeld Thomas

# of Collaborated Projects: 2 results

# of Collaborated Products: 6 results
5. Adamo Carlo

# of Collaborated Projects: 2 results

# of Collaborated Products: 4 results
6. Ciofini Ilaria

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# of Collaborated Products: 4 results
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# of Collaborated Products: 3 results
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# of Collaborated Products: 4 results
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# of Collaborated Products: 27 results
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27. Piecuch Piotr

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
28. Cammi Roberto

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
29. Hirunsit Pussana

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30. Junkaew Anchalee

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# of Collaborated Products: 3 results
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Ehara Masahiro 江原 正博

EHARA Masahiro 江原 正博

Research Projects

Research Products

Co-Researchers

Design and Development of Supported Metal Catalysts enabling the Control of Single-Electron Transfer and Application to Utilization of Unutilized Resources

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Revolution of chiral materials science using helical light fields

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Quantum inverse design theory for the chiroptical properties based on helical light fieldsPrincipal Investigator

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Molecular Systems Chemistry for the Efficient Utilization of Photon Energy

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Advanced Electronic Structure Theory Study on Heterogeneous Catalysts and Photofunctional SystemsPrincipal Investigator

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Theoretical Study on the Structures, Properties and Reactions of Supramolecules including Asymmetric CoordinationPrincipal Investigator

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Developments of Electronic Structure Theories for Complex Systems and Applications to Nano-Bio SystemsPrincipal Investigator

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Developments and Applications of Electronic Structure Theory for Strongly Correlated Systems and Resonance StatesPrincipal Investigator

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Theoretical Study of Complex Electronic Systems Including d Electron : Fundamental Understanding and Prediction by New Electronic Structure Calculation Method for Large Systems

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Highly accurate theoretical spectroscopy for inner-shell electronic processesPrincipal Investigator

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

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量子的化学原理の深化と実現

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MCD spectra of biological molecules and functional molecules: theoretical studyPrincipal Investigator

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Ehara Masahiro 江原正博

EHARA Masahiro 江原正博