非対称金属配位場を有する超分子系の構造・物性・反応に関する理論研究

• Project Area: Coordination Asymmetry: Design of Asymmetric Coordination Sphere and Anisotropic Assembly for the Creation of Functional Molecules
• Project/Area Number: 16H06511
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Okazaki Research Facilities, National Institutes of Natural Sciences
• Principal Investigator: 江原 正博 大学共同利用機関法人自然科学研究機構(岡崎共通研究施設), 計算科学研究センター, 教授 (80260149)
• Project Period (FY): 2016-06-30 – 2021-03-31
• Project Status: Granted (Fiscal Year 2020)
• Budget Amount: ¥17,940,000 (Direct Cost: ¥13,800,000、Indirect Cost: ¥4,140,000); Fiscal Year 2020: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000); Fiscal Year 2019: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000); Fiscal Year 2018: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000); Fiscal Year 2017: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000); Fiscal Year 2016: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
• Keywords: キラル基礎理論 / 超分子アシンメトリー / 非対称反応場 / 自己組織化 / 金属ナノ粒子 / アシンメトリ反応場 / 超分子キラリティー / キラル反応場 / キラル自己組織化

Outline of Annual Research Achievements

本研究課題では、領域の掲げる新しい学理「配位アシンメトリー」創出の一翼を担い、新しい物質科学のための基礎理論を発展させ、実験と協力して超分子系のキラル光物性や不斉触媒反応を研究し、新しい化学概念や指標を提案することを目的としている。領域の班内・班間の共同研究を重視した研究を推進し、最先端の理論開発と応用研究を実施する。令和元年度は、実施計画で挙げた研究課題について下記の研究成果を得た。
(1)フレンケル励起子結合に基づく解析法を、分子集合系・積層系に適用し、強い発光と円偏光発光を得るための理論設計を実施した。新たに、修飾単層カーボンナノチューブ（SWNT）の化学修飾と光物性との相関について研究を開始した。特にナノチューブのキラリティと内径に基づく、近赤外光発光の波長制御について化学原理を見出した。(2)これまでにPd錯体を導入したMMFについてPd活性種が生成する機構を明らかにしたが、反応機構についてさらに深く検討するために大規模量子化学計算（QM/MM計算）を実施し、アリール機構およびアルキル機構に基づく機構の理論解析を実施した。界面アシンメトリーを活用した表面固定のCo3核錯体の構造やCDスペクトルについて理論解析を進展させる。 (3)自己組織化系に関する理論解析の研究では、金属イオンによる自己組織化系に関する新しい理論解析を実施した。特にAg-AMP-CMPの自己組織化系に関する研究では、溶媒和ダイナミクスの解析を実施し、自己集合による非対称性の発現の機構を明らかにした。(4)金属ナノ粒子のキラル反応場の理論解析では、凝縮相Pt-Pd微粒子触媒による室温のC-F結合活性化に関する理論解析を実施した。また、銀微粒子－吸着分子系の光学物性の非対称性に関して解析し、キラリティの起源や銀微粒子の超原子構造について理論的に明らかにした。

Current Status of Research Progress

2: Research has progressed on the whole more than it was originally planned.

Reason

本研究課題で当初計画していた「配位アシンメトリ」の研究に寄与する基礎理論を開始することができ、実験と協力しつつ、班内および班間の共同研究を推進することができた。
(1)では、フレンケル励起子結合に基づく解析法を発展させ、分子集合系・積層系に適用するために、大規模系に適用できるように計算プログラムを改良することに成功した。さらに集積構造により円偏光発光の旋光強度を制御する指針を示すことができた。今後、実験との共同研究が期待できる。また単層カーボンナノチューブ（SWNT）の化学修飾と光物性との相関について理論解析を実施し、ナノチューブのキラリティと内径に基づく、近赤外光発光の波長制御について化学原理を見出すことに成功した。(2)では、班内協力研究を強力に進め、光誘起オレフィン移動反応を示すPd担持MMFの理論解析を大規模計算モデルに拡張して進展させた。また、界面アシンメトリー系である表面に固定したトリスサレン型コバルト三核錯体のCDスペクトルや非対称性に関する理論解析に成功した。(3)では、アデノシンモノリン酸（AMP）のAg(I)イオンによる自己集合形成や、シトシンモノリン酸（CMP）を共存させた場合の自己集合系の非対称な構造や光物性に関する研究を進展し、Ag(I)イオンの溶媒和構造や非対称なAg-AMP-CMPが形成する起源を明らかにすることができた。(4)の金属ナノ粒子の理論解析では、凝縮相Pt-Pd微粒子触媒によるC-F結合活性化の電子的機構を解明できた。さらに銀微粒子－吸着分子系の銀微粒子の超原子電子構造やキラリティの起源について明らかにし、班間共同研究として成果発表できた。
以上のように、研究テーマ全般について順調に進捗している。

Strategy for Future Research Activity

本研究課題をさらに進展させ、実験と協力することによって、様々な化学事象に適用するとともに、応用研究からフィードバックし、より有用性の高い理論の開発を進める。また、当初計画した研究課題を推進していく。

Research Products

• [Int'l Joint Research] Southeastern Loussiana University(米国)
• [Int'l Joint Research] Chimie ParisTech(フランス)
• [Int'l Joint Research] University of Marburg(ドイツ)
• [Int'l Joint Research] Xi'an Jiaotong University(中国)
• [Int'l Joint Research] IIIT, Hyderabad(インド)
• [Int'l Joint Research]
• [Int'l Joint Research] Southeastern Loussiana University(米国)
• [Int'l Joint Research] University of Marburg(ドイツ)
• [Int'l Joint Research] University of Pisa(イタリア)
• [Int'l Joint Research] Rajamangala University of Technology(タイ)
• [Int'l Joint Research] University of Colorado(米国)
• [Int'l Joint Research] IIIT Hyderabad(インド)
• [Int'l Joint Research] Chimie ParisTech(フランス)
• [Int'l Joint Research] University of Naples(イタリア)
• [Journal Article] Reaction Mechanism, Norbornene and Ligand Effects, and Origins of Meta-Selectivity of Pd/Norbornene-Catalyzed C-H Activation (2020)
  • Author(s): T. Yang, C. Kong, S. Yang, Z. Yang, S. Yang, M. Ehara
  • Journal Title: Chem. Sci. Volume: 11 Pages: 113-125
  • DOI: 10.1039/c9sc04720d
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Theoretical Study on 31P NMR Chemical Shifts of Phosphorus-Modified CHA Zeolites (2020)
  • Author(s): Zhao Pei、Boekfa Bundet、Nishitoba Toshiki、Tsunoji Nao、Sano Tsuneji、Yokoi Toshiyuki、Ogura Masaru、Ehara Masahiro
  • Journal Title: Micropor. Mesopor. Mat. Volume: 294 Pages: 109908-109908
  • DOI: 10.1016/j.micromeso.2019.109908
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Enantioseparation and chiral induction in Ag29 nanoclusters with intrinsic chirality (2020)
  • Author(s): H. Yoshida, M. Ehara, U. Deva Priyakumar, T. Kawai, T. Nakashima
  • Journal Title: Chemical Science Volume: 11 Pages: 2394-2400
  • DOI: 10.1039/c9sc05299b
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Importance of the Pd and Surrounding Sites in Hydrosilylation of Internal Alkynes by Palladium?Gold Alloy Catalyst (2020)
  • Author(s): Sadhukhan Tumpa、Junkaew Anchalee、Zhao Pei、Miura Hiroki、Shishido Tetsuya、Ehara Masahiro
  • Journal Title: Organometallics Volume: 39 Pages: 528-537
  • DOI: 10.1021/acs.organomet.9b00745
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] DFT/TD-DFT Investigation on the Photoinduced Electron Transfer of Diruthenium and Viologen Complexes (2020)
  • Author(s): M. Promkatkaew, S. Suramitr, T. Karpkird, M. Ehara, S. Hannongbua
  • Journal Title: J. Lumin. Volume: 222
  • DOI: 10.1016/j.jlumin.2020.117121
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Combination of a Voronoi-type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications (2020)
  • Author(s): Q. M. Phung, Y. Komori, T. Yanai, T. Sommerfeld, M. Ehara
  • Journal Title: J. Chem. Theory Comput Volume: -
  • DOI: 10.1021/acs.jctc.9b01032
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines (2019)
  • Author(s): T. Shiraogawa, M. Ehara
  • Journal Title: ChemPhotoChem Volume: 3 Pages: 707-718
  • DOI: 10.1002/cptc.201900064
  • Peer Reviewed / Open Access
• [Journal Article] Influence of local strain caused by cycloaddition on the band gap control of functionalized single-walled carbon nanotubes (2019)
  • 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 Adv. Volume: 9 Pages: 13998-14003
  • DOI: 10.1039/c9ra02183c
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Light-driven molecular switch for reconfigurable spin filters (2019)
  • Author(s): Suda Masayuki、Thathong Yuranan、Promarak Vinich、Kojima Hirotaka、Nakamura Masakazu、Shiraogawa Takafumi、Ehara Masahiro、Yamamoto Hiroshi M.
  • Journal Title: Nat. Commun. Volume: 10 Pages: 1-10
  • DOI: 10.1038/s41467-019-10423-6
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] The direct observation of the doorway 1np* state of methylcinnamate and hydrogen-bonding effects on the photochemistry of cinnamate-based sunscreens (2019)
  • 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: Physical Chemistry Chemical Physics Volume: 21 Pages: 19755-19763
  • DOI: 10.1039/c9cp02914a
  • Peer Reviewed / Open Access
• [Journal Article] Theoretical Insight into Configurational Selectivity of Functionalized Single-Walled Carbon Nanotubes Based on Clar Sextet Theory (2019)
  • Author(s): P. Zhao, Y. Maeda, M. Ehara
  • Journal Title: J. Phys. Chem. C. Volume: 123 Pages: 18629-18537
  • DOI: 10.1021/acs.jpcc.9b03655
  • Peer Reviewed / Open Access
• [Journal Article] Heat-resistant Properties in the Phosphorescence of trans-Bis[β-(iminomethyl)aryloxy]platinum(II) Complexes: Effect of Aromaticity on d-π Conjugation Platform (2019)
  • Author(s): R. Inoue, M. Naito, M. Ehara, T. Naota
  • Journal Title: Chem. Eur. J. Volume: 25 Pages: 3650-3661
  • DOI: 10.1002/chem.201805785
  • Peer Reviewed
• [Journal Article] Gold-Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics (2019)
  • Author(s): M. Ehara, U. Deva Priyakumar
  • Journal Title: Chem. Rec. Volume: 19
  • DOI: 10.1002/tcr.201800177
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study (2019)
  • Author(s): Shiraogawa Takafumi、Candel Gaelle、Fukuda Ryoichi、Ciofini Ilaria、Adamo Carlo、Okamoto Akimitsu、Ehara Masahiro
  • Journal Title: J. Comput. Chem. Volume: 40 Pages: 127-134
  • DOI: 10.1002/jcc.25553
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Control of near infrared photoluminescence properties of single-walled carbon nanotubes by functionalization with dendrons (2018)
  • Author(s): Y. Maeda, Y. Konno, M. Yamada, P. Zhao, X. Zhao, M. Ehara, S. Nagase
  • Journal Title: Nanoscale Volume: 10 Pages: 23012-23017
  • DOI: 10.1039/c8nr07983h
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Origin of Nb2O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of Hard Base (2018)
  • 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 Pages: 2848-2857
  • DOI: 10.1002/cphc.201800723
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Silicon-Coordinated Nitrogen-Doped Graphene as a Promising Metal-Free Catalyst for N2O Reduction by CO: A Theoretical Study (2018)
  • Author(s): A. Junkaew, S. Namuangruk, P. Maitarad, M. Ehara
  • Journal Title: RSC Adv. Volume: 8 Pages: 22322-22330
  • DOI: 10.1039/c8ra03265c
  • Peer Reviewed / Open Access / Int'l Joint Research
• [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 reactions (2018)
  • Author(s): Takanori Iwasaki, Asuka Fukuoka, Wataru Yokoyama, Xin Min, Ichiro Hisaki, Tao Yang, Masahiro Ehara, Hitoshi Kuniyasu, and Nobuaki Kambe
  • Journal Title: Chemical Science Volume: 9 Pages: 2195-2211
  • DOI: 10.1039/c7sc04675h
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems (2018)
  • Author(s): T. Shiraogawa, M. Ehara, S. Jurinovich, L. Cupellini, B. Mennucci
  • Journal Title: J. Comput. Chem Volume: 39 Pages: 931-935
  • DOI: 10.1002/jcc.25169
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water (2018)
  • Author(s): T. Sommerfeld, J. B. Melugin, M. Ehara
  • Journal Title: J. Phys. Chem. A. Volume: 122 Pages: 2580-2586
  • DOI: 10.1021/acs.jpca.7b12669
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis (2017)
  • Author(s): T. Sommerfeld, J. B. Melugin, P. Hamal, M. Ehara
  • Journal Title: J. Chem. Theory Comput. Volume: 13 Pages: 2550-2560
  • DOI: 10.1021/acs.jctc.6b01228
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure (2017)
  • Author(s): Yang Tao、Fukuda Ryoichi、Cammi Roberto、Ehara Masahiro
  • Journal Title: J. Phys. Chem. A Volume: 121 Pages: 4363-4371
  • DOI: 10.1021/acs.jpca.7b02805
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Intrarmolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study (2017)
  • Author(s): K. Bobuatong, H. Sakurai, M. Ehara
  • Journal Title: ChemCatChem Volume: 9 Pages: 4490-4500
  • DOI: 10.1002/cctc.201700839
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Probing the Electronic Structures of COn (n = 1-5) Clusters on γ-Al2O3 Surfaces Using First-Principles Calculations (2017)
  • Author(s): T. Yang, M. Ehara
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 19 Pages: 3679-3687
  • DOI: 10.1039/c6cp06785a
  • Peer Reviewed / Acknowledgement Compliant
• [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 Alkenes (2017)
  • Author(s): T. Yang, M. Ehara
  • Journal Title: J. Org. Chem. Volume: 82 Pages: 2150-2159
  • DOI: 10.1021/acs.joc.6b02957
  • Peer Reviewed / Acknowledgement Compliant
• [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 Study (2017)
  • Author(s): M. Savarese, U. Raucci, R. Fukuda, C. Adamo, M. Ehara, N. Rega, I. Ciofini
  • Journal Title: Journal of Computational Chemistry Volume: 38 Pages: 1084-1092
  • DOI: 10.1002/jcc.24780
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [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 Pages: 1222-1229
  • DOI: 10.1002/cctc.201601713
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes (2016)
  • Author(s): Y. Kanazawa, H. Tsuji, M. Ehara, R. Fukuda, D. L. Casher, K. Tamao, H. Nakatsuji, J. Michl
  • Journal Title: ChemPhysChem Volume: 19 Pages: 3010-3022
  • DOI: 10.1002/cphc.201600633
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Structure, Interaction, and Dynamics of Au/Pd Bimetallic Nanoalloys Dispersed in Aqueous Ethylpyrrolidone, a Monomeric Moiety of Polyvinylpyrrolidone (2016)
  • Author(s): A. Gupta, B. Boekfa, H. Sakurai, M. Ehara, U. Deva Priyakumar
  • Journal Title: J. Phys. Chem. C Volume: 120 Pages: 17454-17464
  • DOI: 10.1021/acs.jpcc.6b05097
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Presentation] Theoretical Approaches for Coordination Asymmetry: Photoreaction in MMF and Chiroptical Spectroscopy (2019)
  • Author(s): M. Ehara
  • Organizer: Combination of Theoretical/Computational Studies and Experiments toward Porous Coordination Polymers/ Metal Organic Frameworks
  • Int'l Joint Research / Invited
• [Presentation] Coordination Asymmetry: Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems (2019)
  • Author(s): M. Ehara
  • Organizer: The 9th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
  • Int'l Joint Research / Invited
• [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
• [Presentation] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems (2019)
  • Author(s): Masahiro Ehara
  • Organizer: Pure and Applied Chemistry International Conference 2019 (PACCON 2019)
  • Int'l Joint Research / Invited
• [Presentation] Element Strategy for Catalysts and Batteries (2018)
  • Author(s): Masahiro Ehara
  • Organizer: SOKENDAI Asian Winter School, "Challenges for New Frontiers in Molecular Science: From Basics to Advanced Researches"
  • Int'l Joint Research / Invited
• [Presentation] Theoretical Approaches to Asymmetry: Photoreaction in MMF and Spectroscopy (2018)
  • Author(s): Masahiro Ehara
  • Organizer: The 2nd International Symposium on Coordination Asymmetry
  • Int'l Joint Research / Invited
• [Presentation] Wavefunction Theory for Photophysical Properties of Functional Molecules (2018)
  • Author(s): Masahiro Ehara
  • Organizer: Japan-India Mini Workshop
  • Int'l Joint Research / Invited
• [Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and Heterogeneous Catalysts (2018)
  • Author(s): Masahiro Ehara
  • Organizer: Pre-conference of TOCAT8 and the 5th International Symposium of Institute for Catalysis
  • Int'l Joint Research / Invited
• [Presentation] Theoretical Molecular Spectroscopy using SAC-CI: Collaboration with ATR-FUV Spectroscopy (2018)
  • Author(s): Masahiro Ehara
  • Organizer: International Conference on Advanced Molecular Spectroscopy
  • Int'l Joint Research / Invited
• [Presentation] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems (2018)
  • Author(s): Masahiro Ehara
  • Organizer: The 7th Japan-Czech-Slovak Symposium
  • Int'l Joint Research / Invited
• [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
• [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
• [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
• [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
• [Presentation] Relevance of Interface Region in Supported Nanocluster Catalysts (2017)
  • 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
  • Int'l Joint Research / Invited
• [Presentation] Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI (2017)
  • 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
  • Int'l Joint Research / Invited
• [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
• [Presentation] Element Strategy for Catalysts and Batteries (2017)
  • Author(s): M. Ehara
  • Organizer: Shanghai University
  • Int'l Joint Research / Invited
• [Presentation] Theoretical Chemistry for Complex Systems: Approach from Accurate Electronic Structure Theory (2017)
  • Author(s): M. Ehara
  • Organizer: Fudan University
  • Int'l Joint Research / Invited
• [Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and heterogeneous catalysts (2017)
  • Author(s): M. Ehara
  • Organizer: Forum for Molecular Science, Xi'an Jiaotong University
  • Int'l Joint Research / Invited
• [Presentation] Structure and Catalytic Activity of Nanocluster Catalysts (2017)
  • Author(s): M. Ehara
  • Organizer: The 21st International Annual Symposium on Computational Science and Engineering (ANSCSE21)
  • Int'l Joint Research / Invited
• [Presentation] Interface in Supported Nanocluster Catalysts (2017)
  • Author(s): M. Ehara
  • Organizer: First Joint Symposium of IMS-NANOTEC
  • Int'l Joint Research / Invited
• [Presentation] Theoretical Molecular Spectroscopy using SAC-CI (2017)
  • Author(s): M. Ehara
  • Organizer: The 2nd International Symposium on Quantum Chemistry at Kwansei Gakuin University
  • Int'l Joint Research / Invited
• [Presentation] Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI (2017)
  • Author(s): M. Ehara
  • Organizer: The 8th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC)
  • Int'l Joint Research / Invited
• [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
• [Presentation] Recent Progress in PCM SAC-CI and CAP/SAC-CI (2016)
  • Author(s): M. Ehara
  • Organizer: The 15th Theoretical Chemistry Symposium (TCS)
  • Place of Presentation: Hyderabad, India
  • Year and Date: 2016-12-14
  • Int'l Joint Research / Invited
• [Presentation] Charge Transfer Excitations Studied by the SAC-CI Method (2016)
  • Author(s): M. Ehara
  • Organizer: Workshop: Excited States in Complex Systems (ESCS2016),
  • Place of Presentation: Paris, France
  • Year and Date: 2016-11-21
  • Int'l Joint Research / Invited
• [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
• [Presentation] Relevance of Interface Region in Supported Nanocluster Catalysts (2016)
  • 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
  • Int'l Joint Research / Invited
• [Presentation] Recent Progress in PCM SAC-CI and CAP/SAC-CI (2016)
  • Author(s): M. Ehara
  • Organizer: Theory and Applications of Computational Chemistry (TACC2016)
  • Place of Presentation: Seattle, USA
  • Year and Date: 2016-08-28
  • Int'l Joint Research / Invited
• [Presentation] Recent Progress in CAP/SAC-CI Method for Locating Resonance States (2016)
  • 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
  • Int'l Joint Research / Invited
• [Remarks] 自然科学研究機構 分子科学研究所 計算科学研究センター 江原研究室
  • URL: http://tc.ims.ac.jp/