MORI Hirotoshi 森寛敏

Researcher Number	90501825
Other IDs	https://orcid.org/0000-0002-7662-9636
Affiliation (Current)	2024: 中央大学, 理工学部, 教授
Affiliation (based on the past Project Information) *help	2020 – 2023: 中央大学, 理工学部, 教授 2016 – 2018: お茶の水女子大学, 基幹研究院, 准教授 2015: お茶の水女子大学, 人間文化創成科学研究科, 准教授 2012 – 2014: お茶の水女子大学, 大学院人間文化創成科学研究科, 准教授 2012: お茶の水女子大学, 大学院・人間文化創成科学研究科, 准教授 2008 – 2011: Ochanomizu University, お茶大アカデミック・プロダクション, 特任助教 2008: お茶の水女子大学, アカデミックプロダクション, 助教
Review Section/Research Field	Principal Investigator Physical chemistry / Basic Section 32010:Fundamental physical chemistry-related / Basic Section 32010:Fundamental physical chemistry-related / Transition State Control Except Principal Investigator Science and Engineering / Functional materials chemistry
Keywords	Principal Investigator マテリアルズ・インフォマティクス / 第一原理分子動力学 / 半経験分子軌道法 / 密度汎関数法 / 電子状態 / 一重項分裂 / 熱活性遅延蛍光 / 電子状態インフォマティクス / CO2分離回収液 / イオン性化合物 … More / 塩化コリン / 弱い分子間相互作用 / COSMO-RS法 / 第一原理統計熱力学計算 / 第一原理分子シミュレーション / 弱い相互作用 / ガス分離能力 / 深共融溶媒 / マテリアルズインフォマティクス / 分子動力学 / 過剰熱力学物性 / 過剰熱力学量 / 溶液物性 / 混合溶液 / イオン液体 / 第一原理分子動力学計算 / 有効フラグメントポテンシャル / キレート捕捉剤 / 分子揺らぎ / キレート補足剤 / レアメタル / 理論的分子設計 / キレート抽出剤 / 相対論的モデルポテンシャル法 / モデル内殻ポテンシャル / 相対論的分子軌道法 / ランタニド / アクチニド / 相対論的分子軌道理論 / GAMESS / 燐光EL錯体 / 相対論的モデル内殻ポテンシャル … More Except Principal Investigator 誘電率 / ディスコチック液晶 / アルキルアミド / エキシマー / 電流スイッチング / オルガノゲル / 発光 / ピレン / 液晶 / 光応答性 / 重水素効果 / 一次元 / 自己集合 / 発光特性 / ナノファイバ / 次元性 / ヒステリシス / プロトン移動 / 発光センシング / カラムナー液晶 / ラメラ液晶 / 伝導体 / 強弾性 / 強誘電性 / 有機半導体 / 分子センサー / 超分子 / 誘電物性 / 有機強弾性体 / 有機強誘電体 / 有機デバイス / センサー / 発光材料 / 強弾性体 / 強誘電体 / 水素結合 / 分子性結晶 / 分子集合体 / 超分子化学 / 分子素子 / 光スイッチ Less

First-Principles Statistical Thermodynamics and Materials Informatics Considering Weak Interactions: Exploring Gas Separability of Deep Eutectic SolventsPrincipal Investigator
- Principal Investigator
  
  森寛敏
- Project Period (FY)
  2021 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Chuo University
Theoretical design of cascade luminescent molecules using thermally activated delayed fluorescencePrincipal Investigator
- Principal Investigator
  
  森寛敏
- Project Period (FY)
  2020 – 2021
- Research Category
  
  Grant-in-Aid for JSPS Fellows
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Chuo University
イオン液体中立体選択的化学反応の遷移状態制御：フラグメント分子軌道法による解析Principal Investigator
- Principal Investigator
  
  森寛敏
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Transition State Control
- Research Institution
  Ochanomizu University
Development of ab initio effective fragment potential for predicting thermodynamic properties of ionic liquidsPrincipal Investigator
- Principal Investigator
  
  Mori Hirotoshi
- Project Period (FY)
  2016 – 2017
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Ochanomizu University
Soft pi-figuration system toward ferroelectric and ferroelastic functions
- Principal Investigator
  
  Akutagawa Tomoyuki
- Project Period (FY)
  2014 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Tohoku University
Theoretical exploration of rare metal extractant taking into account molecular fluctuation effectPrincipal Investigator
- Principal Investigator
  
  MORI Hirotoshi
- Project Period (FY)
  2013 – 2014
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Ochanomizu University
Theoretical design of actinide chelating compounds by means of relativistic model potential methodsPrincipal Investigator
- Principal Investigator
  
  MORI Hirotoshi
- Project Period (FY)
  2010 – 2012
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Ochanomizu University
Development of relativistic model core potentials for lanthanide elements and their applications to lanthanide complex chemistryPrincipal Investigator
- Principal Investigator
  
  MORI Hirotoshi
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Young Scientists (Start-up)
- Research Field
  
  Physical chemistry
- Research Institution
  Ochanomizu University
New Development of an Optically -Durable Molecular Memory by the Use of Theoretical Design for Proton-Electron Coupled Sy stem
- Principal Investigator
  
  MIYOSHI Eisaku
- Project Period (FY)
  2006 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Functional materials chemistry
- Research Institution
  Kyushu University

[Book] Chapter X : Recent advances in fragment molecular orbital-based molecular dynamics (FMO-MD) simulation in Molecular Dynamics/Book 12012
- Author(s)
  Yuto K., Mochizuki Y., Nakano T., Mori H.
- Total Pages
  24
- Publisher
  InTech
- Data Source
  KAKENHI-PROJECT-22750011
[Book] Chapter X: Recent advances in fragment molecular orbital-based molecular dynamics (FMO-MD) simulation,in Molecular Dynamics / Book2012
- Author(s)
  Yuto K., Mochizuki Y., Nakano T.,Mori H
- Publisher
  InTech
- Data Source
  KAKENHI-PROJECT-22750011
[Book] レアメタル・希少金属リサイクル技術の最先端-ナノ・有機・メタラジーが広げるリサイクル技術,監修(独)物質・材料研究機構元素戦略センター長原田幸明,第6章計算科学6-1計算科学によるレアメタル抽出錯体設計の課題2011
- Author(s)
  森寛敏
- Publisher
  フロンティア出版
- Data Source
  KAKENHI-PROJECT-22750011
[Book] レアメタル・希少金属リサイクル技術の最先端-ナノ・有機・メタラジーが広げるリサイクル(技術:6章計算科学6-1節計算科学によるレアメタル抽出錯体設計の課題監修(独)物質・材料研究機構)(元素戦略センター長(原田幸明))2011
- Author(s)
  森寛敏
- Total Pages
  10
- Publisher
  フロンティア出版
- Data Source
  KAKENHI-PROJECT-22750011
[Journal Article] Machine Learning-Boosted Design of Ionic Liquids for CO2 Absorption and Experimental Verification2023
- Author(s)
  Kuroki Nahoko、Suzuki Yuki、Kodama Daisuke、Chowdhury Firoz Alam、Yamada Hidetaka、Mori Hirotoshi
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 127 Issue: 9 Pages: 2022-2027
- DOI
  10.1021/acs.jpcb.2c07305
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20K05595, KAKENHI-PROJECT-20K12252, KAKENHI-PROJECT-21H01894
[Journal Article] On donor-acceptor-bridging intramolecular hydrogen bonds in NIR-TADF molecules2023
- Author(s)
  Weber F., Mori H.
- Journal Title
  
  RSC Adv.
  
  Volume: 13 Issue: 6 Pages: 3942-3946
- DOI
  10.1039/d2ra07450h
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20F20703
[Journal Article] COSMO-RS Exploration of Highly CO2-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species2023
- Author(s)
  Watabe S., Kuroki N., Mori H.
- Journal Title
  
  ACS Omega
  
  Volume: 8 Issue: 16 Pages: 14478-14483
- DOI
  10.1021/acsomega.2c08250
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21H01894
[Journal Article] Machine-learning assisted design principle search for singlet fission: an example study of cibalackrot2022
- Author(s)
  Weber F., Mori H.
- Journal Title
  
  npj Comput. Mater.
  
  Volume: 8 Issue: 1
- DOI
  10.1038/s41524-022-00860-1
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20F20703
[Journal Article] Comprehensive COSMO-RS Exploration of Highly CO2 Selective Hydrogen-bonding Binary Absorbents even under Humid Conditions2021
- Author(s)
  Watabe S., Kuroki N., Mori H.
- Journal Title
  
  ChemAxiv
  
  Volume: -
- DOI
  10.26434/chemrxiv-2022-bwc99
- Open Access
- Data Source
  KAKENHI-PROJECT-21H01894
[Journal Article] Applicability of effective fragment potential version 2-Molecular dynamics (EFP2-MD) simulations for predicting excess properties of mixed solvents (selected as a Frontiers Article)2018
- Author(s)
  Kuroki Nahoko、Mori Hirotoshi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 694 Pages: 82-85
- DOI
  10.1016/j.cplett.2018.01.042
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K13928
[Journal Article] Effective Fragment Potential version 2 - Molecular Dynamics (EFP2-MD) Simulation for Investigating Solution Structures of Ionic Liquids2016
- Author(s)
  Nahoko KUROKI, Hirotoshi MORI
- Journal Title
  
  Chem. Lett.
  
  Volume: 45 Issue: 8 Pages: 1009-1011
- DOI
  10.1246/cl.160366
- NAID
  130005254565
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-16K13928
[Journal Article] Fragment molecular orbital−based molecular dynamics (FMO-MD) simulations on hydrated Cu(II) ion2014
- Author(s)
  Kato Y., Fujiwara T., Komeiji Y., Nakano T., Mori H., Okiyama Y., Mochizuki Y.
- Journal Title
  
  Chem-Bio Informatics Journal
  
  Volume: 14 Issue: 0 Pages: 1-13
- DOI
  10.1273/cbij.14.1
- NAID
  130004138129
- ISSN
  1347-0442, 1347-6297
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25810002
[Journal Article] Fragment molecular orbital-based molecular dynamics study on hydrated Ln(III) ions2014
- Author(s)
  Fujiwara T., Mori H., Komeiji Y., Mochizuki Y.
- Journal Title
  
  JPS Conf. Proc.
  
  Volume: 5 Pages: 011001-011001
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25810002
[Journal Article] A Quantum Chemical Study on Hydration of Ra (II): Comparison with the Other Hydrated Divalent Alkaline Earth Metal Ions2014
- Author(s)
  Matsuda A., Mori H
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 13 Issue: 1 Pages: 105-113
- DOI
  10.2477/jccj.2013-0011
- NAID
  130003391631
- ISSN
  1347-1767, 1347-3824
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-13J10731, KAKENHI-PROJECT-25810002
[Journal Article] The Formation of Organogels and Helical Nanofibers from Simple Organic Salts2014
- Author(s)
  Yuya Yoshii, Norihisa Hoshino, Takashi Takeda, Hiroki Moritomo, Jun Kawamata, Takayoshi Nakamura, Tomoyuki Akutagawa
- Journal Title
  
  Chemistry A European Journal
  
  Volume: 20 Pages: 16279-16285
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26102007
[Journal Article] Theoretical study on hydration structure of divalent radium ion using fragment molecular orbital-molecular dynamics (FMO-MD) simulation2014
- Author(s)
  Matsuda A., Mori H
- Journal Title
  
  Journal of Solution Chemistry
  
  Volume: 43 Issue: 9-10 Pages: 1669-1675
- DOI
  10.1007/s10953-014-0235-7
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-13J10731, KAKENHI-PROJECT-25810002
[Journal Article] Importance of spin-orbit coupling effect and solvent effect in electronic 3 transition assignments of Pt^{II} complexes: In the case of cis/trans-[Pt^{II}Cl_2(NH_3)_2]2013
- Author(s)
  H. Mori
- Journal Title
  
  Journal of Molecular Structucture
  
  Volume: 1035 Pages: 218-223
- DOI
  10.1016/j.molstruc.2012.11.027
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023, KAKENHI-PROJECT-22750011
[Journal Article] Differences inhydration between cis- and trans-platin: Quantum insights by ab initio fragment molecular orbital-based molecular dynamics (FMO-MD)2012
- Author(s)
  Mori H., Hirayama N., Komeiji Y.,Mochizuki Y
- Journal Title
  
  Comp. Theor. Chem
  
  Volume: 986 Pages: 30-34
- DOI
  10.1016/j.comptc.2012.02.008
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750011
[Journal Article] Assessment of chemical corepotentials for the computation on enthalpies of formation of transition-metal complexes2012
- Author(s)
  Mori H., Zeng T., Klobukowski M
- Journal Title
  
  Chem.Phys. Lett
  
  Volume: 521 Pages: 150-156
- DOI
  10.1016/j.cplett.2011.11.044
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750011
[Journal Article] 4f-In-Core Model Core Potentials for Trivalent Lanthanides2011
- Author(s)
  T.Fujiwara, H.Mori, Y.Mochizuki, Y.Osanai, E.Miyoshi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 510 Issue: 4-6 Pages: 261-266
- DOI
  10.1016/j.cplett.2011.05.028
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023, KAKENHI-PROJECT-22750011
[Journal Article] Theoretical study of lanthanide mono cation-mediated C-F bond activation2011
- Author(s)
  Matsuda A., Mori H.
- Journal Title
  
  Chemical Physics
  
  Volume: 380 Pages: 48-53
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750011
[Journal Article] Fragment-Molecular Orbital based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion2010
- Author(s)
  Fujiwara T., Mochizuki Y., Komeiji Y., Okiyama Y., Mori H., Miyoshi E.
- Journal Title
  
  Chem.Phys.Lett. 490
  
  Pages: 41-45
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20850016
[Journal Article] Theoretical study of hydration models of trivalent rare-earth ions using model core potentials2010
- Author(s)
  Fujiwara T., Mori H., Mochizuki Y., Tatewaki H., Miyoshi E.
- Journal Title
  
  THEOCHEM 949
  
  Pages: 28-35
- NAID
  130007038369
- Data Source
  KAKENHI-PROJECT-20850016
[Journal Article] CASSCF and CASPT2 Calculations for Lanthanide Trihalides LnX3 using Model Core Potentials2009
- Author(s)
  Tsukamoto S, Mori H.,, Tatewaki H., Miyoshi E.
- Journal Title
  
  Chem. Phys. Lett. 474
  
  Pages: 28-32
- Data Source
  KAKENHI-PROJECT-20850016
[Journal Article] Revised Model Core Potentials for Third Row Transition Metal Atoms from Hf to Hg2009
- Author(s)
  Mori H., Ueno-Noto K., Osanai Y., Noro T., Fujiwara T., Klobukowski M, Miyoshi E.
- Journal Title
  
  Chem.Phys.Lett. 476
  
  Pages: 317-322
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20850016
[Journal Article] evised Model Core Potentials for Third Row Transition Metal Atoms from Hf to Hg2009
- Author(s)
  Mori H., Ueno-Noto K., Osanai Y., Noro T., Fujiwara T., Klobukowski M, Miyoshi E.
- Journal Title
  
  Chem. Phys. Lett. 476
  
  Pages: 317-322
- Data Source
  KAKENHI-PROJECT-20850016
[Journal Article] Photo-induced State-Conversion Mechanism of an Optical Durable Molecular Memory with Controlled Hydrogen Bond: A Spin-Orbit CI Study of [Co(2,2^′-biimidazole)(C_6H_4O_2)(NH_3)_2]_22008
- Author(s)
  Hirotoshi Mori and Eisaku Miyoshi
- Journal Title
  
  Bull.Chem.Soc.Jpn 81
  
  Pages: 235-240
- NAID
  10021073410
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350074
[Journal Article] Experimental and Theoretical Approaches Toward Anion-responsive Tripode-Lanthanide Complexes: Mixed Donor Ligand Effects on Highly Coordinated Complexation and Luminescence Sensing Profiles2008
- Author(s)
  Kataoka Y, Paul D., Miyake H., Yaita T., Miyoshi E., Mori H.,, Tsukamoto S., Tatewaki H., Shinoda S., Tsukube H.
- Journal Title
  
  Chem. Eur. J. 14
  
  Pages: 5258-5266
- Data Source
  KAKENHI-PROJECT-20850016
[Journal Article] Experimental and Theoretical Approaches Experimental and Theoretical Approaches Complexes : Mixed Donor Ligand Effects on Highly Coordinated Complexation and Luminescence Sensing Profiles2008
- Author(s)
  Y. Kataoka, D. Paul, H. Miyake, T. Yaita, E. Miyoshi, H. Mori, S. Tsukamoto, H. Tatewaki, S. Shinoda, and H. Tsukube
- Journal Title
  
  Chem. Eur. J. 14
  
  Pages: 5258-5266
- Data Source
  KAKENHI-PROJECT-18350074
[Journal Article] Revised Model Core Potentials for First Row TransitionMetal Atoms from Sc to Zn2008
- Author(s)
  Osanai Y., Ma San Mon, Noro T, Mori H., Nakashima H, Klobukowski M, Miyoshi E.
- Journal Title
  
  Chem. Phys. Lett. 452
  
  Pages: 210-214
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20850016
[Journal Article] Revised Model Core Potentials for First Row Transition Metal Atoms from Sc to Zn2008
- Author(s)
  Osanai Y., Ma San Mon, Noro T, Mori H., Nakashima H, Klobukowski M, Miyoshi E.
- Journal Title
  
  Chem. Phys. Lett. 452
  
  Pages: 210-214
- Data Source
  KAKENHI-PROJECT-20850016
[Journal Article] Revised Model Core Potentials for Second Row Transition Metal Atoms from Y to Cd2008
- Author(s)
  Osanai Y., Soejima E., Noro T, Mori H.,, Mon M S, Klobukowski M, Miyoshi E.
- Journal Title
  
  Chem. Phys. Lett. 463
  
  Pages: 230-234
- Data Source
  KAKENHI-PROJECT-20850016
[Journal Article] Possibility of Molecular Switch with Controlled Hydrogen Bond : Electronic and Vibrational Spectra of [Co(2, 2'-biimidazole)(C_6H_4O_2)(NH_3)_2]_22008
- Author(s)
  Hirotoshi Mori and Eisaku Miyoshi
- Journal Title
  
  Bull.Chem.Soc.Jpn. 81
  
  Pages: 235-240
- Data Source
  KAKENHI-PROJECT-18350074
[Journal Article] Revised Model Core Potentials for Second Row Transition Metal Atoms from Y to Cd2008
- Author(s)
  Osanai Y., Soejima E., Noro T, Mori H., Mon M S, Klobukowski M, Miyoshi E.
- Journal Title
  
  Chem. Phys. Lett. 463
  
  Pages: 230-234
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20850016
[Journal Article] Photo-induced State-Conversion Mechanism of an Optical Durable Molecular Me mory with Controlled Hydrogen Bond : A Spin-Orbit CI Study of [Co(2, 2'-biimidazole)(C_6H_4O_2)(NH_3)_2]22008
- Author(s)
  H. Mori, E. Miyoshi
- Journal Title
  
  Bull. Chem. Soc. Jpn. 81
  
  Pages: 235-240
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350074
[Journal Article] Experimental and Theoretical Approaches Toward Anion-responsive Tripode-Lanthanide Complexes : Mixed Donor Ligand Effects on Highly Coordinated Complexation and Luminescence Sensing Profiles2008
- Author(s)
  Y. Kataoka, D. Paul, H. Miyake, T. Yaita, E. Miyoshi, H. Mori, S. Tsuk amoto, H. Tatewaki, S. Shinoda, H. Tsukube
- Journal Title
  
  Chem. Eur. J. 14
  
  Pages: 5258-5266
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350074
[Journal Article] Possibility of Molecular Switch with Controlled Hydrogen Bond: Electronic and Vibrational Spectra of [Co(2,2^'-biimidazole)(C_6H_4O_2)(NH_3)_2]_22007
- Author(s)
  Hirotoshi Mori and Eisaku Miyoshi
- Journal Title
  
  Bull.Chem.Soc.Jpn 80
  
  Pages: 1335-1340
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350074
[Journal Article] Possibility of Molecular Switch with Controlled Hydrogen Bond : Electronic and Vibrational Spectra of [Co(2, 2'-biimidazole)(C_6H_4O_2)(NH_3)_2]_22007
- Author(s)
  Hirotoshi Mori and Eisaku Miyoshi
- Journal Title
  
  Bull. Chem. Soc. Jpn. 80
  
  Pages: 133-1340
- Data Source
  KAKENHI-PROJECT-18350074
[Journal Article] Possibility of Molecular Switch with Controlled Hydrogen Bond : Electronic and Vibrational Spectra of [Co(2,2'-biimidazole)(C_6H_40_2)(NH_3)_2]_22007
- Author(s)
  Hirotoshi Mori, Eisaku Miyoshi
- Journal Title
  
  Bull. Chem. Soc. Jpn 80(in press)
- Data Source
  KAKENHI-PROJECT-18350074
[Journal Article] Electronic Structure and Photo Chemistry of Inorganic Photochromic Complex [Cu(N, N'-diethylethylenediamine)_2]^<2+> : Planar-Tetrahedral Geometry Change Accompanied with d^9-d^<10> Electronic Transition2006
- Author(s)
  H. Mori, K. Ishii, E. Miyoshi
- Journal Title
  
  J. Theor. Comput. Chem. 5
  
  Pages: 887-894
- Data Source
  KAKENHI-PROJECT-18350074
[Journal Article] Electronic Structure and Photo Chemistry of Inorganic Photochromic Complex [Cu(N,N'-diethylethylenediamine)_2]^2~+ :2006
- Author(s)
  H.Mori, K.Ishii, E.Miyoshi
- Journal Title
  
  J.Theor. Comput. Chem. 5・4
  
  Pages: 887-894
- Data Source
  KAKENHI-PROJECT-18350074
[Journal Article] CASSCF and CASPT2 Calculations for Lanthanide Trihalides LnX_3 using Model Core Potentials
- Author(s)
  Tsukamoto S, Mori H., Tatewaki H., Miyoshi E.
- Journal Title
  
  Chem. Phys. Lett. (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] Comprehensive COSMO-RS Exploration of Highly CO2 Selective Hydrogen-bonding Binary Absorbents even under Humid Conditions2023
- Author(s)
  Watabe S., Kuroki N, Mori H
- Organizer
  日本化学会春季年会 2023
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] 機能性分子設計のための電子状態インフォマティクス2022
- Author(s)
  黒木菜保子・森寛敏
- Organizer
  人工知能学会第122回人工知能基本問題研究会（SIG-FPAI）
- Invited
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] 第一原理統計熱力学計算による水素結合性混合有機溶媒のガス分離性の検討2022
- Author(s)
  渡部栞・黒木菜保子・森寛敏
- Organizer
  化学工学会第53回秋季大会
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] Machine-learning assisted design principle search for singlet fission: an example study of cibalackrot2022
- Author(s)
  Weber F., Mori H.
- Organizer
  信州大学先鋭材料研究所セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-20F20703
[Presentation] フラグメント分子シミュレーションと機械学習による機能性液体の物性スクリーニング2022
- Author(s)
  黒木菜保子・森寛敏
- Organizer
  コンピューター化学会 20周年記念シンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] 電子状態計算と機械学習の連携による理論材料科学・化学工学の展開2022
- Author(s)
  森寛敏，黒木菜保子，Fabian WEBER，後藤大輔，鈴木里麻，高橋唯華，渡部栞，渡部尚汰郎
- Organizer
  理論化学討論会 2022
- Data Source
  KAKENHI-PROJECT-20F20703
[Presentation] Electronic structure informatics of indigoids for singlet-fission2022
- Author(s)
  Fabian WEBER, Hirotoshi MORI
- Organizer
  日本化学会春季年会 2022
- Data Source
  KAKENHI-PROJECT-20F20703
[Presentation] 電子状態インフォマティクスによるガス吸収性イオン液体の最適化2022
- Author(s)
  森寛敏
- Organizer
  第12回 CSJ 化学フェスタ（Session: マテリアルデータの共有化の試みはどこまで進んでいるのか～環境問題解決に向けた新素材開発を展望して～）
- Invited
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] Materials informatics for designing CO2 capturing liquids with selectivity2021
- Author(s)
  Kuroki N., Mori H.
- Organizer
  The 1st Symposium on Carbon Ultimate Utilization Technologies for the Global Environment (CUUTE-1)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] Electronic structure informatics of indigoids for singlet-fission2021
- Author(s)
  Fabian WEBER, Hirotoshi MORI
- Organizer
  分子科学討論会 2021
- Data Source
  KAKENHI-PROJECT-20F20703
[Presentation] ホスホニウム系イオン液体の二酸化炭素/炭化水素選択性2021
- Author(s)
  鈴木祐輝，児玉大輔，森寛敏，黒木菜保子，山田秀尚
- Organizer
  化学工学会第52回秋季大会
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] Materials informatics for designing functional liquid materials: Perspective from fragment-based molecular theory2021
- Author(s)
  Mori H.
- Organizer
  PACIFICHEM 2020
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] 物性を直裁に記述する電子的特徴量を用いた MI によるものづくりの加速2021
- Author(s)
  森寛敏
- Organizer
  近畿化学協会コンピューター化学部会（第 110 回例会）
- Invited
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] イオン液体非水溶液の第一原理熱力学物性モデリング2021
- Author(s)
  黒木菜保子、渡部尚汰郎、森寛敏
- Organizer
  化学工学会第52回秋季大会
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] 電子状態インフォマティクスで拓く高精度機能材料設計：ガス吸収液・電子材料を例として2021
- Author(s)
  森寛敏
- Organizer
  JST-CREST「革新的触媒領域」触媒インフォマティクス研究会 2021
- Invited
- Data Source
  KAKENHI-PROJECT-21H01894
[Presentation] Materials Informatics for Designing Functional Liquids2018
- Author(s)
  Mori H.
- Organizer
  8th International Symposium on Molecular Thermodynamics and Molecular Simulation
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] 電子状態の揺らぎを考慮した機能分子の設計2018
- Author(s)
  森寛敏
- Organizer
  スーパーコンピューターワークショップ 2017
- Invited
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] 計算科学によるCO2物理吸収に最適なイオン液体の探索2018
- Author(s)
  森寛敏
- Organizer
  第３回日本ガス協会低炭素技術研究会
- Invited
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] プロトン化したヘキサメチレンテトラミンからなるイオン結晶の構造2018
- Author(s)
  森田萩乃、星野哲久、芥川智行、綱島亮
- Organizer
  第12回分子科学討論会2018
- Data Source
  KAKENHI-PLANNED-26102007
[Presentation] Theoretical evaluation of diffusion constants of supercritical/liquid ammonia by means of ab initio Effective Fragment Potential ver.2-MD simulation2018
- Author(s)
  Kuroki N., Mori H.
- Organizer
  255th ACS National Meeting
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] Design of Functional Liquids based on ab initio Materials Informatics2018
- Author(s)
  Mori H.
- Organizer
  International Congress on Pure & Applied Chemistry (ICPAC) 2018
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] 磁性薄膜エッジを利用したNi78Fe22/Alq3/Ni78Fe22ナノ接合素子の電気磁気特性2018
- Author(s)
  佐々木悠馬, ムシスカロビン, 三澤貴浩, 森澄人, 小峰啓史,星野哲久, 芥川智行, 藤岡正弥, 西井準治, 海住英生
- Organizer
  第79回応用物理学会
- Data Source
  KAKENHI-PLANNED-26102007
[Presentation] Applicability of effective fragment potential version 2 - molecular dynamics (EFP2-MD) simulations for predicting excess properties of mixed solvents2018
- Author(s)
  Kuroki N., Mori H.
- Organizer
  255th ACS National Meeting
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] 超臨界 CO2 に溶解した p-nitroaniline のソルバトクロミズムに関する理論的研究：フラグメント化の手法を基とした分子理論によるアプローチ2017
- Author(s)
  寺島千絵子、黒木菜保子、森寛敏
- Organizer
  第40回ケモインフォマティクス討論会
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] 第一原理有効フラグメントポテンシャル-分子動力学計算によるハロベンゼンの水和構造に関する理論的研究2017
- Author(s)
  黒木菜保子、森寛敏
- Organizer
  第40回溶液化学シンポジウム
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] 有効フラグメントポテンシャル-分子動力学計算による混合溶液物性の検討2017
- Author(s)
  黒木菜保子，森寛敏
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] 有効フラグメントポテンシャル-分子動力学法によるイオン液体の手軽な第一原理分子シミュレーション2017
- Author(s)
  森　寛敏
- Organizer
  東京工業大学先導原子力研究所コロキウム
- Place of Presentation
  東京工業大学
- Invited
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] 有効フラグメントポテンシャル法を用いた分子動力学計算による超臨界CO2のゆらぎの検討2016
- Author(s)
  黒木菜保子，森寛敏
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] A theoretical and experimental study on structures and properties of novel transition metal complexes of which coordination numbers are controlled without steric hindrance2016
- Author(s)
  Nahoko KUROKI, Koichiro TAKAO, Hirotoshi MORI
- Organizer
  Theory & Applications of Compuational Chemistry
- Place of Presentation
  Univ. of Washington
- Year and Date
  2016-08-28
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] 有効フラグメントポテンシャル法による分子シミュレーション：イミダゾリウム系イオン液体の物性評価2016
- Author(s)
  黒木菜保子，森寛敏
- Organizer
  理論化学討論会 2016
- Place of Presentation
  早稲田大学
- Year and Date
  2016-05-23
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] [C2mim]BF4 イオン液体中で生成する [Co(II)(OH2)4] 錯体周辺の溶媒和構造とソルバトクロミズムに関する理論的研究2016
- Author(s)
  黒木菜保子，鷹尾康一朗，森寛敏
- Organizer
  分子シミュレーション討論会 2016
- Place of Presentation
  大阪大学
- Year and Date
  2016-11-30
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] イオン液体環境場に置かれた錯体 [Co(H2O)4]2+ の電子構造に関する理論的研究2016
- Author(s)
  黒木菜保子，鷹尾康一朗，森寛敏
- Organizer
  錯体化学討論会
- Place of Presentation
  福岡大学
- Year and Date
  2016-09-10
- Data Source
  KAKENHI-PROJECT-16K13928
[Presentation] 相対論的モデルポテンシャル法とフラグメン卜分子軌道一分子動力学法による元素戦略へのアプローチ2015
- Author(s)
  森　寛敏
- Organizer
  早稲田大学量子化学セミナー
- Place of Presentation
  早稲田大学
- Year and Date
  2015-01-17
- Invited
- Data Source
  KAKENHI-PROJECT-25810002
[Presentation] Recent development of relativistic model core potential: their application to thermochemistry and solution chemistry containing heavy elements2014
- Author(s)
  Mori H.
- Organizer
  247th Americal Chemical Society National Meeting, Session "Thermodynamics, Reactivity, and Spectroscopy of the Heavy Elements"
- Place of Presentation
  Dallas, USA（Dallas convention center）
- Invited
- Data Source
  KAKENHI-PROJECT-25810002
[Presentation] 選択的レアメタル回収剤の理論設計：第一原理分子動力学法に基づく微視的溶媒和理論とその工学への応用2014
- Author(s)
  森寛敏
- Organizer
  山田財団研究交歓会
- Place of Presentation
  東京コンファレンスセンター有明（東京都江東区）
- Data Source
  KAKENHI-PROJECT-25810002
[Presentation] Fragment molecular orbital-based molecular dynamics study on hydrated Ln(III) ions2014
- Author(s)
  Fujiwara T., Mori H., Komeiji Y., Mochizuki Y.
- Organizer
  Computational Science Workshop (CSW 2014)
- Place of Presentation
  Tsukuba (Epocal Tsukuba)
- Year and Date
  2014-08-04
- Data Source
  KAKENHI-PROJECT-25810002
[Presentation] A quantum chemical study on hydration structure of Ra(II)2013
- Author(s)
  Matsuda A., Mori H.
- Organizer
  33rd International Conference on Solution Chemistry
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] Electric band structure calculations on thin films of the L21 full Heusler alloys X2YSi (X, Y = Mn, Fe, and Co): toward spintronic materials2013
- Author(s)
  Mori H., Odahara Y., Shigyo D., Yoshitake T.
- Organizer
  8th International Society for Theoretical Chemical Physics (ISTCP IIIV)
- Place of Presentation
  Budapest, Hungary（Budapest Congress Center）
- Data Source
  KAKENHI-PROJECT-25810002
[Presentation] 相対論的モデルポテンシャル法とフラグメント分子軌道法による理論錯体化学：精密な大規模分子理論による溶液錯体化学および錯体の光化学への展開2013
- Author(s)
  森寛敏
- Organizer
  錯体化学若手の会
- Place of Presentation
  東京理科大学
- Invited
- Data Source
  KAKENHI-PROJECT-25810002
[Presentation] A quantum chemical study on hydration structure of Ra(II)2013
- Author(s)
  Matsuda A., Mori. H.
- Organizer
  33rd International Conference on Solution Chemistry
- Place of Presentation
  京都テルサ
- Data Source
  KAKENHI-PROJECT-25810002
[Presentation] An ab intio molecular orbital/molecular dynamics study on the palladium binding of crown ether and its heterocyclic analogs2012
- Author(s)
  Mori H., Hirayama N.
- Organizer
  IUMRS-International Conference on Electronic Materials (IUMRS-ICEM 2012)
- Place of Presentation
  Yokohama
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 遷移金属錯体の生成エンタルピー計算における内殻省略近似の精度2012
- Author(s)
  森寛敏,Toby Zeng,Mariusz Klobukowski
- Organizer
  日本化学会春期年会2012
- Place of Presentation
  三田
- Year and Date
  2012-03-25
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] An ab intio molecular orbital/molecular dynamics study on the palladium binding of crown ether and its heterocyclic analogs2012
- Author(s)
  Mori H., Hirayama N
- Organizer
  IUMRS-International Conference onElectronic Materials (IUMRS-ICEM2012)
- Place of Presentation
  Yokohama, Japan
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 白金錯体の励起状態-スピン軌道相互作用の重要性2012
- Author(s)
  小嶋亮平,森寛敏,望月祐志,上野原和佳,梅沢いづみ,松下信之
- Organizer
  日本化学会春期年会2012
- Place of Presentation
  三田
- Year and Date
  2012-03-28
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] ABINIT-MP(X)によるFMO計算の最近の展開2012
- Author(s)
  望月祐志,福澤薫,沖山佳生,古明地勇人,渡邉千鶴,塚本貴志,中野達也,森寛敏,松田彩,田中成典
- Organizer
  分子科学討論会2012
- Place of Presentation
  本郷
- Year and Date
  2012-09-18
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 水和Cu(II)のFMO3-UHF-MDシミュレーション2012
- Author(s)
  加藤雄司,藤原崇幸,古明地勇人,中野達也,森寛敏,沖山佳生,望月祐志
- Organizer
  日本化学会春期年会2012
- Place of Presentation
  三田
- Year and Date
  2012-03-27
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 量子化学計算を用いたラジウムの水和構造探索2012
- Author(s)
  松田彩,古明地勇人,望月祐志,森寛敏
- Organizer
  分子科学討論会2012
- Place of Presentation
  本郷
- Year and Date
  2012-09-18
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] FMO-MD simulation for hydrated trivalent lanthanide ions2011
- Author(s)
  Fujiwara T., Mochizuki Y., Mori H., Komeiji Y., Nakano T., Okiyama Y., Miyoshi E.
- Organizer
  WATOC 2011
- Place of Presentation
  Santiago de compostela, Spain
- Year and Date
  2011-07-17
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] TPEN型6座配位子と硝酸ランタン(III)との錯体形成:実験化学と計算化学の融合2011
- Author(s)
  篠田哲史,御前仁美,矢野径子,築部浩,松田彩,森寛敏
- Organizer
  第28回希土類討論会
- Place of Presentation
  東京
- Year and Date
  2011-05-12
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] ウラニル水和物の相対論的量子化学計算2011
- Author(s)
  松田彩,森寛敏
- Organizer
  原子力学会春の年会2011
- Place of Presentation
  福井
- Year and Date
  2011-03-30
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 三価ランタニドイオンに対する4f-in-coreモデル内殻ポテンシャル法の開発2011
- Author(s)
  森寛敏,藤原崇幸,望月祐志,長内有,三好永作
- Organizer
  日本化学会第5回関東支部大会2011
- Place of Presentation
  小金井
- Year and Date
  2011-08-30
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] FMO-MD simulations forhydrated trivalent lanthanide ionsusing 4f-in-core model corepotentials2011
- Author(s)
  Fujiwara T., Mochizuki Y., Mori H.,Komeiji Y., Nakano T., Okiyama Y.,Miyoshi E
- Organizer
  7th International Society forTheoretical Chemical Physics (ISTCPIIV)
- Place of Presentation
  Tokyo, Japan
- Year and Date
  2011-09-04
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] FMO-MD:最近の方法と応用2011
- Author(s)
  古明地勇人,望月祐志,中野達也,森寛敏
- Organizer
  分子科学討論会2011
- Place of Presentation
  札幌
- Year and Date
  2011-09-20
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 3価のランタノイド水和物に関するFMO-MDシミュレーション2011
- Author(s)
  藤原崇幸,望月祐志,森寛敏,古明地勇人,沖山佳生,中野達也,三好永作
- Organizer
  原子力学会春の年会2011
- Place of Presentation
  福井
- Year and Date
  2011-03-30
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 4f-in-core model core potentials for trivalent lanthanides : potential developments and their applications to ion hydration dynamics2011
- Author(s)
  Fujiwara T., Mochizuki Y., Mori H., Komeiji Y., Nakano T., Okiyama Y., Miyoshi E.
- Organizer
  WATOC 2011 Satellite Meeting : Theoretical Modeling of Materials
- Place of Presentation
  Barcelona, Spain
- Year and Date
  2011-07-13
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] ウラニル水和物の相対論的量子化学計算2011
- Author(s)
  松田彩, 森寛敏
- Organizer
  原子力学会春の年会2011
- Place of Presentation
  福井(震災にて学会は中止)
- Year and Date
  2011-03-30
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 開殻系FMO計算法の整備と応用2011
- Author(s)
  加藤雄司,中野達也,望月祐志,沖山佳生,藤原崇幸,森寛敏,古明地勇人,山下勝美
- Organizer
  分子科学討論会2011
- Place of Presentation
  札幌
- Year and Date
  2011-09-22
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 4f-in-core model core potentials for trivalent lanthanides: potential developments and their applications to ion hydration dynamics2011
- Author(s)
  Fujiwara T., Mochizuki Y., Mori H., Komeiji Y., Nakano T., Okiyama Y., Miyoshi E
- Organizer
  WATOC 2011 Satellite Meeting: Theoretical Modeling of Materials
- Place of Presentation
  Barcelona, Spain
- Year and Date
  2011-07-13
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] FMO-MD法による白金錯体cis/trans-platinの抗がん特性活性化過程に関する理論的研究2011
- Author(s)
  森寛敏,平山奈津実,古明地勇人,望月祐志
- Organizer
  分子科学討論会2011
- Place of Presentation
  札幌
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] FMO-MD simulations for hydrated trivalent lanthanide ions using 4f-in-core model core potentials2011
- Author(s)
  Fujiwara T., Mochizuki Y., Mori H., Komeiji Y., Nakano T., Okiyama Y., Miyoshi E.
- Organizer
  7th International Society for Theoretical Chemical Physics (ISTCP IIV)
- Place of Presentation
  Tokyo, Japan
- Year and Date
  2011-09-04
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] FMO-MD simulation forhydrated trivalent lanthanide ions2011
- Author(s)
  Fujiwara T., Mochizuki Y., Mori H.,Komeiji Y., Nakano T., Okiyama Y.,Miyoshi E
- Organizer
  WATOC 2011
- Place of Presentation
  Santiago decompostela, Spain
- Year and Date
  2011-07-17
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] Relativistic density functional studies on the reactivity in the C-F bond activation of fluoromethane by lanthanide mono cations2010
- Author(s)
  Matsuda A., Mori H.
- Organizer
  化学反応討論会2010
- Place of Presentation
  広島
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] 三好永作三体補正を導入した亜鉛(II)水和物のFMO-MDシミュレーション2010
- Author(s)
  藤原崇幸,森寛敏,古明地勇人,中野達也,望月祐志
- Organizer
  理論化学討論会2010
- Place of Presentation
  札幌
- Year and Date
  2010-05-23
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] C-F結合を選択的に切断できるか? : 相対論的分子軌道計算によるランタニド触媒反応機構解明2010
- Author(s)
  森寛敏, 松田彩
- Organizer
  日本化学会春期年会2010
- Place of Presentation
  近畿大学
- Year and Date
  2010-03-27
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] 『計算化学によるレアメタル抽出錯体設計の課題』エコマテリアル・フォーラム都市鉱山型新レアメタル抽出技術研究会2010
- Author(s)
  森寛敏
- Organizer
  第1回公開シンポジウム東京
- Place of Presentation
  (依頼講演)
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] ランタニド一価カチオンによるフッ化メチルC-F結合触媒的切断:相対論的量子化学計算による反応経路解析2010
- Author(s)
  松田彩, 森寛敏
- Organizer
  日本化学会春期年会2010
- Place of Presentation
  大阪
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] Theoretical study of the C-F bond activation mediated by the lanthanide mono cations2010
- Author(s)
  Mori H., Matsuda A.
- Organizer
  化学反応討論会2010
- Place of Presentation
  広島
- Year and Date
  2010-06-03
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] Relativistic model core potential for actinide elements2010
- Author(s)
  Mori H.
- Organizer
  PACIFICHEM 2010
- Place of Presentation
  Honolulu (USA)
- Year and Date
  2010-12-17
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] C-F結合を選択的に切断できるか?:相対論的分子軌道計算によるランタニド触媒反応機構解明2010
- Author(s)
  森寛敏, 松田彩
- Organizer
  日本化学会春期年会2010
- Place of Presentation
  大阪
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] 相対論的モデル内殻ポテンシャル法によるウラニル水和物の電子構造に関する研究2010
- Author(s)
  松田彩,森寛敏,藤原崇幸,沖山佳生,望月祐志,三好永作
- Organizer
  分子科学討論会2010
- Place of Presentation
  大阪
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] Heavy elements' chemistry with relativistic model core potential and recent large-scale molecular theory2010
- Author(s)
  Mori H.
- Organizer
  17th Canadian Symposium on Theoretical Chemistry
- Place of Presentation
  Edmonton (Canada)
- Year and Date
  2010-07-30
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 計算化学によるレアメタル抽出錯体設計の課題,エコマテリアル・フォーラム都市鉱山型新レアメタル抽出技術研究会2010
- Author(s)
  森寛敏
- Organizer
  第1回公開シンポジウム
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] アクチニド元素に関する相対論的モデル内殻ポテンシャル法の開発2010
- Author(s)
  森寛敏,松田彩,三好永作
- Organizer
  分子科学討論会2010
- Place of Presentation
  大阪
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] Theoretical study of the C-F bond activation mediated by the lanthanide mono cations2010
- Author(s)
  Mori H., Matsuda A.
- Organizer
  化学反応討論会2010
- Place of Presentation
  広島
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] La(III)水和物,La含有小分子に関する理論的研究2010
- Author(s)
  藤原崇幸, 森寛敏, 古明地勇人, 三好永作, 望月祐志
- Organizer
  原子力学会秋の年会2010
- Place of Presentation
  札幌
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] Relativistic density functional studies on the reactivity in the C-F bond activation of fluoromethane by lanthanide mono cations2010
- Author(s)
  Matsuda A., Mori H.
- Organizer
  化学反応討論会2010
- Place of Presentation
  広島
- Year and Date
  2010-06-03
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] モデル内殻ポテンシャル法による3価の希土類水和物に関する理論研究2010
- Author(s)
  藤原崇幸, 森寛敏, 三好永作, 望月祐志
- Organizer
  原子力学会春の年会2010
- Place of Presentation
  水戸
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] La(III)水和物,La含有小分子に関する理論的研究2010
- Author(s)
  藤原崇幸,森寛敏,古明地勇人,三好永作,望月祐志
- Organizer
  原子力学会秋の年会2010
- Place of Presentation
  札幌
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-22750011
[Presentation] 第三遷移金属原子に対するモデル内殻ポテンシャルの改良(21藤原崇幸, 三好永作, 森寛敏, Mariusz Klobukowski, 望月祐志『Model Core Potentialによる三価のランタニドイオンの水和構造についての理論研究』)2009
- Author(s)
  能登香, 森寛敏, 長内有, 野呂武司, 藤原崇幸, Mariusz Klobukowski, 三好永作
- Organizer
  理論化学討論会2009
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] Ab initio Study of Lanthanide Fluorides Molecules by Means of Relativistic Model Core Potential2009
- Author(s)
  Tsukamoto S., Mori H., Tatewaki H., Miyoshi E.
- Organizer
  4th Asia-Pacific Conference on Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson, Malaysia
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] Recent developments and applications of Relativistic Model Core Potentials for Heavy elements2009
- Author(s)
  Mori H., Ueno-Noto K., Mon M.S., Tsukamoto S., Zeng T., Fujiwara T., Soejima E. Osanai Y., Noro T., Mariusz Klobukowski, Miyoshi E.
- Organizer
  XIII th International Congress of Quantum Chemistry Satellite Meeting: Molecular Properties (MP 2009)
- Place of Presentation
  Oslo, Norway
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] 『MCPによる高精度な重元素量子化学計算:エネルギー微分法の開発・応用例と大規模動力学計算を志向した最近の取り組み』エコマテリアル・フォーラム「最先端ナノ物性を最大限に活用した代替材料開発可能性の探求」2009
- Author(s)
  森寛敏
- Organizer
  第5回シンポジウム「計算科学を駆使した材料開発」2, つくば
- Place of Presentation
  (依頼講演国内会議)
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] 遷移金属錯体の化学熱力学に関する理論的研究:各種密度汎関数法と擬ポテンシャルの組み合わせに関するアセスメント2009
- Author(s)
  森寛敏, Tao Zeng, 能登香, Mariusz Klobukowski
- Organizer
  理論化学討論会2009
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] Theoretical study on hydrated structures of trivalent lanthanide ions using the model core potentials (MCPs)2009
- Author(s)
  Fujiwara T., Miyoshi E., Mori H., Tatewaki H, Mochizuki Y.
- Organizer
  XIII th International Congress of Quantum Chemistry (ICQC 2009)
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] 相対論的モデル内殻ポテンシャルに基づく解析的エネルギー二次微分コードの開発とその応用2009
- Author(s)
  森寛敏
- Organizer
  分子科学討論会2009
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] Calculation of Enthalpies of Formation for Transition Metal Complexes: DFT/Core Potential Assessment Study2009
- Author(s)
  Mori H., Zeng T., Klobukowski M.
- Organizer
  The International Conference on Simulation and Dynamics for Nanoscale and Biological Systems, (Horiba International Conference)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] Theoretical Thermo Chemistry of Transition Metal Complexes with Relativistic Model Core Potential2009
- Author(s)
  Mori H., Zeng T., Klobukowski M
- Organizer
  XIII th International Congress of Quantum Chemistry (ICQC 2009)
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] 三体補正を導入した三価ランタンイオン水和系のFMO-MDシミュレーション2009
- Author(s)
  藤原崇幸, 森寛敏, 古明地勇人, 中野達也, 望月祐志, 三好永作
- Organizer
  分子科学討論会2009
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] CASSCF and CASPT2 calculations for lanthanide trihalides LnX3 using model core potentials2009
- Author(s)
  Tsukamoto S., Mori H., Tatewaki H, Miyoshi E.
- Organizer
  XIII th International Congress of Quantum Chemistry (ICQC 2009)
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] 相対論的モデル内殻ポテンシャルに基づく解析的エネルギー二次微分コードの開発とその応用2009
- Author(s)
  森寛敏
- Organizer
  分子科学討論会2009
- Place of Presentation
  名古屋大学
- Year and Date
  2009-09-22
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] オルトキノイド型配位子をもつ水素結合型Ru錯体の構造と性質2008
- Author(s)
  飯塚真令, 森寛敏, 榎本真哉, 宮里裕二, 田所誠, 三好永作, 小島憲道
- Organizer
  第58回錯体化学討論会
- Place of Presentation
  金沢大学
- Data Source
  KAKENHI-PROJECT-18350074
[Presentation] Ab initio study for lanthanide trihalide by means of relativistic model core potential2008
- Author(s)
  Tsukamoto S., Mori H., Tatewaki H., Miyoshi E.
- Organizer
  World Association of Theoretical and Computational Chemistry (WATOC08)
- Place of Presentation
  Sydney, Australia
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] オルトキノイド型配位子をもつ水素結合型ルテニウム錯体の構造と性質2008
- Author(s)
  飯塚真令, 宮里裕二, 榎本真哉, 小島憲道, 森寛敏, 三好永作, 田所誠
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡国際会議場
- Data Source
  KAKENHI-PROJECT-18350074
[Presentation] Theoretical Study of first-row transition metal dimers using newly developed spdsMCP2008
- Author(s)
  Mori H., Nakashima H., Miyoshi E.
- Organizer
  World Association of Theoretical and Computational Chemistry (WATOC08)
- Place of Presentation
  Sydney, Australia
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] Theoretical study on the hydrated structures of Y3+ and La3+ using model core potential2008
- Author(s)
  Fujiwara T., Mori H., Tatewaki H, Miyoshi E.
- Organizer
  World Association of Theoretical and Computational Chemistry (WATOC08)
- Place of Presentation
  Sydney, Australia(国内会議(口頭発表))
- Data Source
  KAKENHI-PROJECT-20850016
[Presentation] オルトキノイド構造を持つRu 錯体の電子状態についての理論研究 : プロトン? 電子連動系の構築を目指して2007
- Author(s)
  副島英子, 塚本晋也, 森寛敏, 田所誠, 三好永作
- Organizer
  分子科学総合討論会
- Place of Presentation
  東北大学
- Data Source
  KAKENHI-PROJECT-18350074
[Presentation] Structures, electronic states, and substituent and solvent effects of organic electroluminescent Zinc(II) complex : a density functional study2006
- Author(s)
  M. Kondo, H. Mori, and E. Miyoshi
- Organizer
  XII-th International Congress of Quantum Chemistry (ICQC)
- Place of Presentation
  Kyoto, Japan
- Data Source
  KAKENHI-PROJECT-18350074
[Presentation] 水素結合型金属錯体と混合原子価状態を組み合わせたプロトン-電子連動系の理論設計2006
- Author(s)
  森寛敏, 三好永作
- Organizer
  錯体化学討論会
- Place of Presentation
  広島大学
- Data Source
  KAKENHI-PROJECT-18350074
[Presentation] Theoretical design of proton-electron coupled system for optical molecular memory2006
- Author(s)
  Hirotoshi Mori and Eisaku Miyoshi
- Organizer
  XII-th International Congress of Quantum Chemistry(ICQC)
- Place of Presentation
  Kyoto, Japan
- Data Source
  KAKENHI-PROJECT-18350074
[Presentation] プロトンー電子連動型スイッチの開発2006
- Author(s)
  前川曜子, 佐野みなみ, 森寛敏, 三好永作, 小島憲道, 中筋一弘, 田所誠
- Organizer
  基礎有機化学連合討論会
- Place of Presentation
  九州産業大学
- Data Source
  KAKENHI-PROJECT-18350074

1. MIYOSHI Eisaku (70148914)

# of Collaborated Projects: 1 results

# of Collaborated Products: 17 results
2. TADOKORO Makoto (60249951)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
3. Akutagawa Tomoyuki (60271631)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
4. 帯刀陽子 (30435763)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. 松田真生 (80376649)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
6. Hoshino Norihisa

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
7. Takeda Takashi

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
8. Kikuchi Takemitsu

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
9. WEBER FABIAN

# of Collaborated Projects: 1 results

# of Collaborated Products: 12 results
10. 望月祐志

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
11. 山田秀尚

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

MORI Hirotoshi 森 寛敏

Research Projects

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First-Principles Statistical Thermodynamics and Materials Informatics Considering Weak Interactions: Exploring Gas Separability of Deep Eutectic SolventsPrincipal Investigator

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Theoretical design of cascade luminescent molecules using thermally activated delayed fluorescencePrincipal Investigator

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イオン液体中立体選択的化学反応の遷移状態制御：フラグメント分子軌道法による解析Principal Investigator

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Development of ab initio effective fragment potential for predicting thermodynamic properties of ionic liquidsPrincipal Investigator

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Soft pi-figuration system toward ferroelectric and ferroelastic functions

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Theoretical exploration of rare metal extractant taking into account molecular fluctuation effectPrincipal Investigator

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Theoretical design of actinide chelating compounds by means of relativistic model potential methodsPrincipal Investigator

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Development of relativistic model core potentials for lanthanide elements and their applications to lanthanide complex chemistryPrincipal Investigator

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New Development of an Optically -Durable Molecular Memory by the Use of Theoretical Design for Proton-Electron Coupled Sy stem

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[Book] Chapter X : Recent advances in fragment molecular orbital-based molecular dynamics (FMO-MD) simulation in Molecular Dynamics/Book 12012

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[Book] Chapter X: Recent advances in fragment molecular orbital-based molecular dynamics (FMO-MD) simulation,in Molecular Dynamics / Book2012

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[Journal Article] Machine Learning-Boosted Design of Ionic Liquids for CO2 Absorption and Experimental Verification2023

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[Journal Article] On donor-acceptor-bridging intramolecular hydrogen bonds in NIR-TADF molecules2023

MORI Hirotoshi 森寛敏