SHIGEMITSU Yasuhiro 重光保博

Researcher Number	50432969
Other IDs
External Links
Affiliation (Current)	2025: 長崎大学, 総合生産科学研究科(工学系), 教授
Affiliation (based on the past Project Information) *help	2025: 長崎大学, 総合生産科学研究科(工学系), 教授 2018 – 2022: 長崎大学, 工学研究科, 教授 2014 – 2017: 長崎大学, 工学研究科, 准教授 2012 – 2013: 長崎大学, 工学(系)研究科(研究院), 准教授 2010 – 2011: 長崎大学, 工学研究科, 准教授 2009: 長崎大学, 大学院・生産科学研究科, 准教授
Review Section/Research Field	Principal Investigator Basic Section 33010:Structural organic chemistry and physical organic chemistry-related / Organic chemistry Except Principal Investigator Synthetic chemistry / Basic Section 33010:Structural organic chemistry and physical organic chemistry-related / Biomolecular chemistry / Organic chemistry / Functional solid state chemistry
Keywords	Principal Investigator 分子軌道法 / 非平衡状態 / 分子動力学法 / 反応速度理論 / 動的溶媒効果 / 溶媒効果 / 非平衡効果 / 揺らぎ / 水素結合集積体 / 自由エネルギー曲面 … More / 水素結合 / 分子集積体 / 遷移状態理論 / 反応速度解析 / 自由エネルギー面 / 有機光物性 / 有機固体光物性 / Fokker-Planck方程式 / Kramers理論 / 分子動力学 / 光物性 / 有機固体 / 量子化学計算 … More Except Principal Investigator 水素結合 / 計算化学 / 有機結晶 / 結晶多形 / 固体発光 / イミダゾピリジン / ESIPT / 蛍光 / 共役ジエン / ニッケル / 合成化学 / 有機亜鉛 / 励起状態解析 / 結晶構造解析 / 分子内水素結合 / 七員環 / メカノクロミズム / メカノクロミック発光 / 超弾性 / 蛍光材料 / ハロゲン化 / プロテインキナーゼ / アトロプ異性体 / 軸不斉 / ラメラリン / 遷移状態理論 / 分子シミュレーション / 溶質溶媒相互作用 / 溶媒再配列 / シミュレーション / 溶媒和 / 動的溶媒効果 / 有機化学 / 光物性 / 蛍光発光 / 結晶構造 / ESIPT蛍光 / 固体発光材料 / プロトン移動 / ナノ構造 / 結晶工学 / フェニル酢酸 / 高効率 / カップリング / 切断反応 / 炭素-炭素結合切断 / 多成分連結 / ジケテン / カーボネート / 二酸化炭素 / アルキン / 有機アルミニウム / 銅 / 機能性材料 / 有機合成化学 / インドール / 選択的反応 / ポリフェノール / アリル化 / パラジウム / 有機ホウ素 / 選択的合成 Less

圧力が誘起する新たなダイナミック分子集積相の創成とその非平衡秩序の解明Principal Investigator
- Principal Investigator
  
  重光保博
- Project Period (FY)
  2025 – 2027
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 33010:Structural organic chemistry and physical organic chemistry-related
- Research Institution
  Nagasaki University
non-equllibrium dynamics of hydrogen-bonded molecular assemblyPrincipal Investigator
- Principal Investigator
  
  Shigemitsu Yasuhiro
- Project Period (FY)
  2020 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 33010:Structural organic chemistry and physical organic chemistry-related
- Research Institution
  Nagasaki University
Control of the crytal structure and analyses of the emission mechanism of heterocyclic compounds based on the distorted conformation of their hydrogen-bonding ring
- Principal Investigator
  
  Mutai Toshiki
- Project Period (FY)
  2019 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 33010:Structural organic chemistry and physical organic chemistry-related
- Research Institution
  The University of Tokyo
Experimental and computational studies of solvent dynamics in organic liquid-phase reactions
- Principal Investigator
  
  Ohga Yasushi
- Project Period (FY)
  2017 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Organic chemistry
- Research Institution
  Oita University
Library construction and luminescence property analysis of the pi-electronic molecules exhibiting polymorph-dependent luminescence
- Principal Investigator
  
  MUTAI Toshiki
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Functional solid state chemistry
- Research Institution
  The University of Tokyo
Study of organic reaction mechanism in consideration of asynchronous solvation dynamicsPrincipal Investigator
- Principal Investigator
  
  SHIGEMITSU Yasuhiro
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Organic chemistry
- Research Institution
  Nagasaki University
Development of lamellarin type axially chiral molecules aiming at the creation of selective kinase inhibitors
- Principal Investigator
  
  FUKUDA Tsutomu
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Biomolecular chemistry
- Research Institution
  Nagasaki University
Reconstruction of Molecular Framework by C-C Bond Formation and Cleavage via Metalacycles
- Principal Investigator
  
  KIMURA Masanari
- Project Period (FY)
  2014 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Synthetic chemistry
- Research Institution
  Nagasaki University
Dynamically solvent-induced chemical reactions in condensed phase : A joint study of theory and experimentPrincipal Investigator
- Principal Investigator
  
  SHIGEMITSU Yasuhiro
- Project Period (FY)
  2012 – 2014
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Organic chemistry
- Research Institution
  Nagasaki University
DEVELOPMENT OF EFFICIENT ORGANIC SYNTHESIS INVOLVING ORGANOBORANE AND ORGANOZINC PROMOTED BY TRANSITION METAL CATALYSIS
- Principal Investigator
  
  KIMURA Masanari
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Synthetic chemistry
- Research Institution
  Nagasaki University

All 2022 2021 2020 2018 2017 2016 2015 2014 2013 2012 Other

All Journal Article Presentation

[Journal Article] Computational Investigation on ESIPT-driven Luminescence of Imidazo[1,2-a]pyridine Derivatives Regulated by Inter/Intramolecular Hydrogen bonding2021
- Author(s)
  Shigemitsu Yasuhiro、Muramatsu Tatsuya、Mutai Toshiki
- Journal Title
  
  Journal of Photochemistry and Photobiology A: Chemistry
  
  Volume: 409 Pages: 113140-113140
- DOI
  10.1016/j.jphotochem.2021.113140
- NAID
  120006956177
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05434, KAKENHI-PROJECT-20K05476, KAKENHI-PLANNED-17H06367
[Journal Article] Numerical Analysis of Solute-Solvent Coupling Magnitude in the Thermally Backward Ring Closing Reaction of Spirooxazines2020
- Author(s)
  Yasuhiro Shigemitsu, Yasushi Ohga
- Journal Title
  
  Journal of Solution Chemistry
  
  Volume: -
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05789
[Journal Article] Computational Analysis of Solute－Solvent Coupling Magnitude in the Z/E Isomerization Reaction of Nitroazobenzene and Benzylideneanilines2018
- Author(s)
  Shigemitsu Yasuhiro、Ohga Yasushi
- Journal Title
  
  Journal of Solution Chemistry
  
  Volume: 47 Issue: 1 Pages: 127-139
- DOI
  10.1007/s10953-018-0711-6
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05789, KAKENHI-PROJECT-15K05434
[Journal Article] 2-Pyridone-based fluorophores containing 4-dialkylamino-phenyl group: Synthesis and fluorescence properties in solutions and in solid state2016
- Author(s)
  Masayori Hagimori, Yasuhiro Shigemitsu, Ryo Murakami, Kenichirou Yokota, Yasuhisa Nishimura, Naoko Mizuyama, Bo-Cheng Wang, Chen-Kuen Tai, San-Lang Wang, Tzenge-Lien Shih, Kuen-Da Wu, Junko Nagaoka, Takahiro Mukai, Shinichi Kawashima, Keisuke Kawashima, Yoshinori Tominaga et al
- Journal Title
  
  Dyes and Pigments
  
  Volume: 124 Pages: 196-202
- DOI
  10.1016/j.dyepig.2015.09.017
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05434, KAKENHI-PROJECT-15K19827
[Journal Article] Accelerated Molecular Dynamics Study of Z/E Isomerization of Azobenzene: Kramers Theory Validation2014
- Author(s)
  Y.Shigemitsu and Y.Ohga
- Journal Title
  
  Journal of Solution Chemistry
  
  Volume: 43 Issue: 9-10 Pages: 1746-1754
- DOI
  10.1007/s10953-014-0237-5
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550058
[Journal Article] Three-color Polymorph-dependent Luminescence ; Crystallographic Analysis and Theoretical Study on Excited-State Intramolecular Proton Transfer (ESIPT) Luminescence of Cyano-substituted Imidazo[1,2-a]pyridine2014
- Author(s)
  T.Mutai, H.Shono, Y.Shigemitsu and K.Araki
- Journal Title
  
  Crystal Engineering Comminucations
  
  Volume: 16 Issue: 19 Pages: 3890-3895
- DOI
  10.1039/c3ce42627k
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550058, KAKENHI-PROJECT-24550222
[Journal Article] Intermolecular Interaction Influence on Solid State Luminescence of　Imidazopyrizines : Theoretical Interpretations using FMO-TDDFT and ONIOM Approach2014
- Author(s)
  Y.Shigemitsu, T.Mutai , H.Houjou and Koji Araki
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 16 Issue: 28 Pages: 14388-14395
- DOI
  10.1039/c3cp55461a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550058, KAKENHI-PROJECT-24550222
[Journal Article] Effects of alkyl group in (dialkylamino)perfluorophenazines on melting point and fluorescence2014
- Author(s)
  Siddanagouda Biradara, Yasuhiro Shigemitsu, Rie Ikeda, Yasuhiro Kubota, Kazumasa Funabiki, Hiroyasu Sato and Masaki Matsui
- Journal Title
  
  RSC Advances
  
  Volume: 4 Issue: 103 Pages: 59387-59396
- DOI
  10.1039/c4ra09342a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550058
[Journal Article] Theoretical Interpretations of Electronic and Fluorescence Spectra of New 2(1H)-Pyridone Derivatives in Solution and Solid State2013
- Author(s)
  Shigemitsu Y., Hagimori M., Mizuyama N., Wang B.-C, Tominaga
- Journal Title
  
  Dyes and Pigments
  
  Volume: 99 Issue: 3 Pages: 940-949
- DOI
  10.1016/j.dyepig.2013.07.024
- NAID
  120006986109
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550058
[Journal Article] Quantum Chemical Study on Molecular-Level Affinity of DJ-1 Binding Compounds2013
- Author(s)
  Y.Shigemitsu
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 113 Issue: 4 Pages: 574-579
- DOI
  10.1002/qua.24132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550058
[Journal Article] Synthesis, solid-state fluorescence properties, and computational analysis of novel 2-aminobenzo[ 4, 5] thieno[ 3, 2-d] pyrimidine 5, 5-dioxides2012
- Author(s)
  K. Yokota, M. Hagimori, N. Mizuyama, Y. Nishimura, H. Fujito, Y. Shigemitsu, Y. Tominaga.
- Journal Title
  
  Beilstein Journal of Organic Chemistry
  
  Volume: Vol.8 Pages: 266-274
- NAID
  120006985429
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350055
[Journal Article] Photophysical properties of arylcarbonitrile derivatives: Synthesis, absorption and emission spectra, and quantum chemical studies2012
- Author(s)
  Y. Shigemitsu, B-C. Wang, Y. Nishimura, Y. Tominaga
- Journal Title
  
  Dyes and Pigments
  
  Volume: 92 Issue: 1 Pages: 580-587
- DOI
  10.1016/j.dyepig.2011.06.015
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550058
[Journal Article] Electronic Spectra of Cycl[3.3.2]azine and Related Compounds: Solvent Effect on Vibronic Couplings2012
- Author(s)
  Y.Shigemitsu, M.Uejima, T.Sato, K.Tanaka, Y.Tominaga
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 116 Issue: 36 Pages: 12041-12048
- DOI
  10.1021/jp305148x
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550058, KAKENHI-PLANNED-24102014
[Journal Article] Photophysical proreties of arylcarbonitrile derivatives : Synthesis, absorption and emmision spectra, and quantum chemical studies2012
- Author(s)
  Y. Shigemitsu, B-C. Wang, Y. Nishimura, Y. Tominaga.
- Journal Title
  
  Dyes and Pigments
  
  Volume: Vol.92 Pages: 580-587
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350055
[Journal Article] Emission of Hydroxyphenylimidazopyridine: Computational Study on Enhanced and Polymorph-Dependent Luminescence in the Solid-State2012
- Author(s)
  Y. Shigemitsu, T. Mutai, H. Houjou, K. Araki
- Journal Title
  
  J. Phys. Chem., A.
  
  Volume: 116 Issue: 49 Pages: 12041-12048
- DOI
  10.1021/jp308473j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23656423, KAKENHI-PROJECT-24550058, KAKENHI-PROJECT-24550222
[Presentation] QM/QM計算によるサリチリデンアニリン結晶多型のクロミズム　集積構造相関の解析2022
- Author(s)
  鯉渕領、吉川功、重光保博、北條博彦
- Organizer
  日本コンピューター化学会2022年秋季年会
- Data Source
  KAKENHI-PROJECT-20K05476
[Presentation] ヒドロキシイミダゾピリジン誘導体の固体発光特性に関する量子化学解析2022
- Author(s)
  重光保博、務台俊樹
- Organizer
  日本コンピューター化学会2022年春季年会
- Data Source
  KAKENHI-PROJECT-20K05476
[Presentation] セルロースと高分子の相互作用に関する量子化学解析2022
- Author(s)
  重光保博、永岡昭二
- Organizer
  第59回化学関連支部合同九州大会
- Data Source
  KAKENHI-PROJECT-20K05476
[Presentation] 3.Computational Analysis of Dynamic Solvent Effect : Weak and Strong Coupling Cases2022
- Author(s)
  Yasuhiro Shigemitsu, Yasushi Ohga
- Organizer
  25th IUPAC International Conference on Physical Organic Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K05476
[Presentation] Computational Study on the Relationship Between Hindered Ring Stability and ESIPT Emission of Seven-Membered Imidazo[1,2-a]Pyridine2021
- Author(s)
  Yasuhiro Shigemitsu and Toshiki Mutai
- Organizer
  11th Asian Photochemistry Conference
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K05476
[Presentation] ピロロキノリチン誘導体の凝縮状態発光と計算解析2021
- Author(s)
  重光保博、萩森政頼
- Organizer
  第50回複素環化学討論会
- Data Source
  KAKENHI-PROJECT-20K05476
[Presentation] 凝縮系反応速度定数の直接シミュレーション算出の試み2021
- Author(s)
  重光保博
- Organizer
  第58回化学関連支部合同九州大会
- Data Source
  KAKENHI-PROJECT-20K05476
[Presentation] ESIPT 発光を示す分子内水素結合7 員環化合物の電子状態解析2018
- Author(s)
  重光保博, 務台俊樹
- Organizer
  第48回複素環化学討論会
- Data Source
  KAKENHI-PROJECT-16K05743
[Presentation] Numerical analysis of solute-solvent coupling magnitude in the thermally backward ring closing reaction of spirooxazines2018
- Author(s)
  Yasuhiro Shigemitsu, Yasushi Ohga
- Organizer
  Joint Conference of EMLG/JMLG (European/Japanese Molecular Liquids Group) Meeting and 41st Symposium of Solution Chemistry of Japan
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05789
[Presentation] 液相反応ダイナミクスにおける反応-溶媒和カップリング解析2018
- Author(s)
  重光保博, 大賀恭
- Organizer
  日本化学会第98回春季大会
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] 液相反応ダイナミクスにおける反応－溶媒和カップリング解析2018
- Author(s)
  重光保博，大賀　恭
- Organizer
  日本化学会第９７春季年会
- Data Source
  KAKENHI-PROJECT-17K05789
[Presentation] ヒドロキシフェニルイミダゾ[1,2-a]ピリジン誘導体の集積構造依存発光特性と２分子間相互作用に関する理論的研究2018
- Author(s)
  三木伸一, 重光保博, 務台俊樹
- Organizer
  第41回ケモインフォマティクス討論会
- Data Source
  KAKENHI-PROJECT-16K05743
[Presentation] 1.クロメン誘導体の反応座標自由エネルギーと動的溶媒効果：分子シミュレーション解析2017
- Author(s)
  重光保博, 大賀恭
- Organizer
  第54回化学関連支部合同九州大会
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] クロメン誘導体の反応座標自由エネルギーと動的溶媒効果：分子シミュレーション解析2017
- Author(s)
  重光保博，大賀　恭
- Organizer
  第５４回化学関連支部合同九州大会
- Data Source
  KAKENHI-PROJECT-17K05789
[Presentation] アントラキノン-ホウ素錯体の振電相互作用解析2017
- Author(s)
  三木伸一、重光保博、松居正樹
- Organizer
  第54回化学関連支部合同九州大会
- Data Source
  KAKENHI-PROJECT-16K05743
[Presentation] 非平衡溶媒和系に対する反応-溶媒和座標カップリング解析2017
- Author(s)
  重光保博, 大賀恭
- Organizer
  第40回溶液化学シンポジウム
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] 7.加速サンプリング法と分子動力学法による反応-溶媒和二次元自由エネルギー解析2017
- Author(s)
  重光保博、大賀恭
- Organizer
  日本化学会第97回春季大会
- Place of Presentation
  慶応大学日吉キャンパス（神奈川県横浜市）
- Year and Date
  2017-03-16
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] クロロフェニルイミダゾ[1,2-a]ピリジン誘導体の集積構造依存発光の理論解析2017
- Author(s)
  三木伸一、重光保博、務台俊樹
- Organizer
  第47回複素環化学討論会
- Data Source
  KAKENHI-PROJECT-16K05743
[Presentation] 12.溶液化学反応を支配する溶媒和ダイナミクスの理論解明： TST近似と多次元性2017
- Author(s)
  重光保博
- Organizer
  広島県立総合研究所東部センター講演会
- Place of Presentation
  広島県東部技術センター（広島県福山市）
- Year and Date
  2017-01-26
- Invited
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] レプリカ交換メタダイナミクス法によるアゾベンゼン類の自由エネルギー評価2016
- Author(s)
  重光保博、大賀恭
- Organizer
  第５３回化学関連支部合同九州大会
- Place of Presentation
  北九州国際会議場（福岡県北九州市）
- Year and Date
  2016-07-02
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] 6.Free energy landscape and Cis-Trans isomerization reaction rate of azobenzenes : weak solute-solvent coupling cases2016
- Author(s)
  Y.Shigemitsu and Y.Ohga
- Organizer
  日本化学会春期年会2016
- Place of Presentation
  同志社大学（京田辺市）
- Year and Date
  2016-03-24
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] Molecular Dynamics Study of Dynamic Solvent Effect using Umbrella Sampling and Metadynamics2016
- Author(s)
  Y.Shigemitsu and Y.Ohga
- Organizer
  7th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC-7)
- Place of Presentation
  Kaoshiung, Taiwan
- Year and Date
  2016-01-25
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] 11.溶液内反応の理論モデルと解析事例～酵素触媒反応・電子移動反応・高圧反応： TST近似と多次元性～2016
- Author(s)
  重光保博
- Organizer
  2016年有機反応機構研究会
- Place of Presentation
  長崎県工業技術センター（長崎県大村市）
- Year and Date
  2016-09-07
- Invited
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] 6.Non-TST behavior of the isomerization reaction rate of dimethylaminobenzene under high pressure : a molecular dynamics study2015
- Author(s)
  Y.Shigemitsu and Y.Ohga
- Organizer
  日本化学会春期年会2015
- Place of Presentation
  日本大学船橋キャンパス（船橋市）
- Year and Date
  2015-03-27
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] Computational Studies on Photochemical Properties of Pyrrolo[3,4-b]quinolizines : DFT and QM/MM-MD Simulations2015
- Author(s)
  Y.Shigemitsu, M.Hagimori, Y.Tominaga
- Organizer
  International Conference on Photochemistry (ICP-2015)
- Place of Presentation
  Jeju, Korea
- Year and Date
  2015-06-28
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] Molecular Dynamics Study on Water Fluctuation roles in Z/E Isomerization : Weak Solute-Solvent Coupling Cases2015
- Author(s)
  Y.Shigemitsu and Y.Ohga
- Organizer
  International Symposium on fluctuation and and structure out of equilibrium 2015 (SFS-2015)
- Place of Presentation
  芝欄会館（京都市）
- Year and Date
  2015-08-20
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] Aggregation Effects on the Electronic and FluorescentSpectra of 2-(2'-Hydroxyphenyl)imidazo[1,2-a]pyridine Derivatives: Computational Investigations2015
- Author(s)
  Y.shigemitsu, T.Mutai, H.Houjou, K.Araki
- Organizer
  7th East Asia Symposium on Functional Dyes and Advanced Materials (EAS-7)
- Place of Presentation
  大阪市立大学（堺市）
- Year and Date
  2015-09-02
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] シッフ塩基化合物の固体相変化に伴うUV吸収スペクトル変化：計算化学解析2015
- Author(s)
  重光保博, 吉川功、北條博彦
- Organizer
  第52回化学関連支部合同九州大会
- Place of Presentation
  北九州国際会議場（北九州市）
- Year and Date
  2015-06-27
- Data Source
  KAKENHI-PROJECT-15K05434
[Presentation] 26.FMO-TDDFT analysis of Electronic and Fluorescence Spectra of 2(1H)-Pyridone Derivatives in Solution and Solid State2014
- Author(s)
  Y.Shigemitsu and M.Hagimori
- Organizer
  50th Symposium on Theoretical Chemistry
- Place of Presentation
  ウイーン大学（オーストリア）
- Year and Date
  2014-09-15
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] 5.アゾベンゼンのZ/E異性化反応速度に対する動的溶媒効果：クラマース理論の検証2014
- Author(s)
  重光保博, 大賀恭
- Organizer
  第37回情報化学討論会
- Place of Presentation
  豊橋商工会議所（豊橋市）
- Year and Date
  2014-11-28
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] E/Z-isomerization kinetics study of azobenzenes using accerelated molecular dynamics2014
- Author(s)
  Y.Shigemitsu and Y.Ohga
- Organizer
  2nd International Synposium on Dynamical ordering of biomolecular systems for creation of integrated functions
- Place of Presentation
  キャンパスプラザ京都（京都市）
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] 27.Metadynamics Study on Z/E-Thermal Isomerization of Azobenzenes under high pressure2014
- Author(s)
  Y.Shigemitsu and Y.Ohga
- Organizer
  International Conference on Extended Molecular Dynamics and Enhanced Sampling
- Place of Presentation
  慶応義塾大学（東京都）
- Year and Date
  2014-11-10
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] 加速分子動力学法によるクラマース理論の検証：アゾベンゼンの反転機構2013
- Author(s)
  重光保博、大賀恭
- Organizer
  日本化学会春期年会2013
- Place of Presentation
  立命館大学びわこくさつキャンパス
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] Solid state spectroscopic properties of new heterocycles: MS-CASPT and FMO studies2013
- Author(s)
  Y.Shigemitsu
- Organizer
  5th Japan-Chech International Wokshop on Theoretical Chemistry
- Place of Presentation
  東大寺文化会館（奈良市）
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] Accelerated Molecular Dynamics Study of Cis-Trans Isomerization Kinetics in Explicit Solvents: Kramers Theory Validation2013
- Author(s)
  Y.Shigemitsu and Y.Ohga
- Organizer
  33th Internatinnal Conference on Solution Chemistry
- Place of Presentation
  京都テルサ（京都市）
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] Intermolecular Interaction Influence on Solid State Luminescence of Imidazopyrizines : Theoretical Interpretations using FMO-TDDFT and ONIOM Approach2013
- Author(s)
  Y.Shigemitsu, K.Mutai, H.Houjou, K.Araki
- Organizer
  15th International Conference on Density Functional Theory
- Place of Presentation
  ダーラム大学（ダーラム市、英国）
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] Pyrrolo[3,4-b]quinolizine 類の光物性に関する量子化学解析2012
- Author(s)
  重光保博、萩森政頼
- Organizer
  第４2回複素環化学討論会
- Place of Presentation
  京都テルサ
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] Melecular level Affinity between DJ-1 and its binding compounds2012
- Author(s)
  重光保博
- Organizer
  第40回構造活性シンポジウム
- Place of Presentation
  岡崎市
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] Quantum Chemical Study on the Photophysical Properties of Pyrrolo[3,4-b]quinolizines2012
- Author(s)
  Y.Shigemitsu, M.Hagimori, Y.Tominaga
- Organizer
  QSCP-17 Turku, 2012
- Place of Presentation
  Abo Akademi University
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] MDシミュレーションによるクラマース反転の微視的機構解明2012
- Author(s)
  重光保博、大賀恭
- Organizer
  第３４回情報化学討論会
- Place of Presentation
  広島大学
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] アゾベンゼン異性化機構に関する加速分子動力学法解析：クラマース理論と活性化体積
- Author(s)
  重光保博、大賀恭
- Organizer
  日本化学会春期年会2014
- Place of Presentation
  名古屋大学（名古屋市）
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] ベンゾイルメタンの計算化学解析：ケトエノール互変異性と溶媒効果
- Author(s)
  重光保博
- Organizer
  第4５回化学関連支部合同九州大会
- Place of Presentation
  北九州国際会議場（北九州市）
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] 新規2(1H)-Pyridone 誘導体の凝縮系光特性に関する計算化学解析
- Author(s)
  重光保博、萩森政頼、王伯昌
- Organizer
  第４３回複素環化学討論会
- Place of Presentation
  長良川国際会議場（岐阜市）
- Data Source
  KAKENHI-PROJECT-24550058
[Presentation] 加速分子動力学法によるベンジリデンアニリンの異性化反応速度解析
- Author(s)
  重光保博、大賀恭
- Organizer
  第３６回情報化学討論会
- Place of Presentation
  筑波大学（つくば市）
- Data Source
  KAKENHI-PROJECT-24550058

1. OHGA Yasushi (60252508)

# of Collaborated Projects: 3 results

# of Collaborated Products: 23 results
2. KIMURA Masanari (10274622)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
3. MUTAI Toshiki (80313112)

# of Collaborated Projects: 2 results

# of Collaborated Products: 5 results
4. FUKUDA Tsutomu (80295097)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. 小野寺玄 (90433698)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
6. 北條博彦 (20357940)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
7. 荒木孝二

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

SHIGEMITSU Yasuhiro 重光 保博

Research Projects

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圧力が誘起する新たなダイナミック分子集積相の創成とその非平衡秩序の解明Principal Investigator

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non-equllibrium dynamics of hydrogen-bonded molecular assemblyPrincipal Investigator

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Control of the crytal structure and analyses of the emission mechanism of heterocyclic compounds based on the distorted conformation of their hydrogen-bonding ring

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Experimental and computational studies of solvent dynamics in organic liquid-phase reactions

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Library construction and luminescence property analysis of the pi-electronic molecules exhibiting polymorph-dependent luminescence

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Study of organic reaction mechanism in consideration of asynchronous solvation dynamicsPrincipal Investigator

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Development of lamellarin type axially chiral molecules aiming at the creation of selective kinase inhibitors

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Reconstruction of Molecular Framework by C-C Bond Formation and Cleavage via Metalacycles

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Dynamically solvent-induced chemical reactions in condensed phase : A joint study of theory and experimentPrincipal Investigator

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DEVELOPMENT OF EFFICIENT ORGANIC SYNTHESIS INVOLVING ORGANOBORANE AND ORGANOZINC PROMOTED BY TRANSITION METAL CATALYSIS

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[Journal Article] Computational Investigation on ESIPT-driven Luminescence of Imidazo[1,2-a]pyridine Derivatives Regulated by Inter/Intramolecular Hydrogen bonding2021

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[Journal Article] Numerical Analysis of Solute-Solvent Coupling Magnitude in the Thermally Backward Ring Closing Reaction of Spirooxazines2020

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[Journal Article] Computational Analysis of Solute－Solvent Coupling Magnitude in the Z/E Isomerization Reaction of Nitroazobenzene and Benzylideneanilines2018

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[Journal Article] 2-Pyridone-based fluorophores containing 4-dialkylamino-phenyl group: Synthesis and fluorescence properties in solutions and in solid state2016

SHIGEMITSU Yasuhiro 重光保博

[Journal Article] Intermolecular Interaction Influence on Solid State Luminescence of　Imidazopyrizines : Theoretical Interpretations using FMO-TDDFT and ONIOM Approach2014

[Presentation] QM/QM計算によるサリチリデンアニリン結晶多型のクロミズム　集積構造相関の解析2022