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Elucidation of mechanism and etraction of key for hybrid catalytic systems based on the automated reaction path search method

Planned Research

Project AreaHybrid Catalysis for Enabling Molecular Synthesis on Demand
Project/Area Number 17H06445
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionKeio University (2020-2021)
Nara Institute of Science and Technology (2017-2019)

Principal Investigator

Hatanaka Miho  慶應義塾大学, 理工学部(矢上), 准教授 (80616011)

Co-Investigator(Kenkyū-buntansha) Sameera W.M.C.  北海道大学, 低温科学研究所, 特任助教 (90791278)
諸熊 奎治  京都大学, 福井謙一記念研究センター, 研究員 (40111083)
Project Period (FY) 2017-06-30 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥44,980,000 (Direct Cost: ¥34,600,000、Indirect Cost: ¥10,380,000)
Fiscal Year 2021: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2020: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2019: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2018: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2017: ¥13,780,000 (Direct Cost: ¥10,600,000、Indirect Cost: ¥3,180,000)
Keywords反応経路自動探索 / 人工力誘起反応法 / 理論化学 / 遷移状態 / 密度汎関数法 / 計算化学 / 化学物理 / 有機化学
Outline of Final Research Achievements

We aimed to deepen our understanding of catalytic reactions and establish the reaction design by clarifying the reaction mechanism of various hybrid catalytic systems developed within our research project on innovative areas. To analyze the reaction mechanism, we used the artificial force-induced reaction (AFIR) method, one of the automatic reaction path search methods. In the case of metal-metal hybrid catalytic systems, multiple metals had the advantage of broadening the area that interacts or activates reactants. The advantage of the metal-organic hybrid catalytic systems is that the metal could help organocatalysts control the orientation of reactants. For the organic-organic hybrid catalytic systems, the greater degree of freedom in the structure of the catalysts allows for complex steric control.

Academic Significance and Societal Importance of the Research Achievements

これまで、複数の触媒を用いる反応のメカニズムはほとんど明らかになっていなかったため、反応の合理的な設計は非常に困難であった。本研究では、様々なハイブリッド触媒系のメカニズムを明らかにすることで、各触媒の役割を明確にすることができた。本研究で解析した反応は、いずれも触媒同士の精密な制御が不可欠であるため、この情報を元により良い触媒系の設計指針の構築には至ってないが、今後同様の研究を続け、知見を蓄積していくことで、複雑な触媒系の合理的設計が可能になると期待できる。

Report

(6 results)
  • 2021 Annual Research Report   Final Research Report ( PDF )
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (123 results)

All 2022 2021 2020 2019 2018 2017

All Journal Article (29 results) (of which Int'l Joint Research: 4 results,  Peer Reviewed: 28 results,  Open Access: 6 results) Presentation (92 results) (of which Int'l Joint Research: 31 results,  Invited: 55 results) Book (2 results)

  • [Journal Article] Palladium‐Catalyzed Regioselective and Stereospecific Ring‐Opening Suzuki‐Miyaura Arylative Cross‐Coupling of 2‐Arylazetidines with Arylboronic Acids2021

    • Author(s)
      Takeda Youhei、Toyoda Kazuya、Sameera W. M. C.、Tohnai Norimitsu、Minakata Satoshi
    • Journal Title

      Advanced Synthesis & Catalysis

      Volume: 363 Issue: 11 Pages: 2796-2805

    • DOI

      10.1002/adsc.202100195

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Siloxy Esters as Traceless Activators of Carboxylic Acids: Boron‐Catalyzed Chemoselective Asymmetric Aldol Reaction**2021

    • Author(s)
      Fujita Taiki、Yamane Mina、Sameera W. M. C.、Mitsunuma Harunobu、Kanai Motomu
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 60 Issue: 46 Pages: 24598-24604

    • DOI

      10.1002/anie.202109788

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Synthetic Organic “Aquachemistry” that Relies on Neither Cosolvents nor Surfactants2021

    • Author(s)
      Kitanosono Taku, Kobayashi Shu
    • Journal Title

      ACS Cent. Sci.

      Volume: - Issue: 15 Pages: 5598-5605

    • DOI

      10.1021/jacs.0c13317

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Stereoselectivity of the Biginelli Reaction Catalyzed by Chiral Primary Amine: A Computational Study2021

    • Author(s)
      Takayoshi Yoshimura, Maneeporn Puripat, Vudhichai Parasuk, Miho Hatanaka
    • Journal Title

      Heterocycles

      Volume: 103

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Palladium-Catalyzed Regioselective and Stereospecific Ring-Opening Cross-Coupling of Aziridines: Experimental and Computational Studies2020

    • Author(s)
      Takeda Youhei、Sameera W. M. C.、Minakata Satoshi
    • Journal Title

      Accounts of Chemical Research

      Volume: 53 Issue: 8 Pages: 1686-1702

    • DOI

      10.1021/acs.accounts.0c00395

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] A dinuclear Mo2H8 complex supported by bulky C5H2 tBu3 ligands2020

    • Author(s)
      Yasuhiro Ohki, Kodai Ishihara, Moeko Yaoi, Mizuki Tada, W. M. C. Sameera, Roger E. Cramer
    • Journal Title

      Chem. Commun.

      Volume: 56 Issue: 58 Pages: 8035-8038

    • DOI

      10.1039/d0cc03274c

    • NAID

      120006941036

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Synthesis of Dinuclear Mo‐Fe Hydride Complexes and Catalytic-Silylation of N22020

    • Author(s)
      Ishihara Kodai、Araki Yuna、Tada Mizuki、Takayama Tsutomu、Sakai Yoichi、Sameera W. M. C.、Ohki Yasuhiro
    • Journal Title

      Chemistry: A European Journal

      Volume: - Issue: 43 Pages: 9537-9546

    • DOI

      10.1002/chem.202000104

    • Related Report
      2020 Annual Research Report 2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Catalytic Chemoselective O-Phosphorylation of Alcohols2020

    • Author(s)
      Domon K.、Puripat M.、Fujiyoshi K.、Hatanaka M.、Kawashima S. A.、Yamatsugu K.、Kanai M.
    • Journal Title

      ACS Central Science

      Volume: 6 Issue: 2 Pages: 283-292

    • DOI

      10.1021/acscentsci.9b01272

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Evaluation of Zn2+ Coordination Structures in Chiral Zn2+ Complexes Based on Shape Measurement Factors: Relationships between Catalytic Activity and the Coordination Structure2019

    • Author(s)
      Shin Aoki, Chiharu Kikuchi, Yuichi Kitagawa, Yasuchika Hasegawa, Syotaro Sonoike, Yutaka Saga, Miho Hatanaka
    • Journal Title

      Eur. J. Org. Chem.

      Volume: 44 Issue: 44 Pages: 4740-4751

    • DOI

      10.1002/ejic.201900934

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] The Origins of the Stereoselectivity and Enantioswitch in the Rare Earth Catalyzed Michael Addition: A Computational Study2019

    • Author(s)
      Aya Miyazaki、Miho Hatanaka
    • Journal Title

      ChemCatChem

      Volume: - Issue: 16 Pages: 4036-4042

    • DOI

      10.1002/cctc.201900555

    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A remarkably strained cyclopyrenylene trimer that undergoes metal-free direct oxygen insertion into the biaryl C-C σ-bond2019

    • Author(s)
      Kurosaki Ryo、Hayashi Hironobu、Suzuki Mitsuharu、Jiang Julong、Hatanaka Miho、Aratani Naoki、Yamada Hiroko
    • Journal Title

      Chemical Science

      Volume: 10 Issue: 28 Pages: 6785-6790

    • DOI

      10.1039/c9sc01777a

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Strong Luminescent Europium Complexes Induced by the Unprecedented Anti-chelate Effect of Acyl Groups on a N6-Hexadentate Ligand2019

    • Author(s)
      S. Ogata, H. Komiya, N. Goto, R. Tanabe, K. Sugimoto, S. Kawaguchi, K. Goto, M. Hatanaka, A. Ishii and M. Hasegawa
    • Journal Title

      Chemistry Letters

      Volume: 48 Issue: 6 Pages: 593-596

    • DOI

      10.1246/cl.190140

    • NAID

      130007659778

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] UV-Polarizing Linear Polyyne Molecules Aligned in PVA2019

    • Author(s)
      Ryosuke Sata、Haru Suzuki、Nami Ueno、Yusuke Morisawa、Miho Hatanaka、Tomonari Wakabayashi
    • Journal Title

      Chinese Journal of Chemical Physics

      Volume: - Issue: 2 Pages: 175-181

    • DOI

      10.1063/1674-0068/cjcp1812273

    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Bi2Ne: Weakly bound cluster of diatomic bismuth with neon2019

    • Author(s)
      Endo Asuka、Hatanaka Miho、Ueno Nami、Morisawa Yusuke、Wakabayashi Tomonari
    • Journal Title

      Low Temperature Physics

      Volume: 45 Issue: 7 Pages: 689-696

    • DOI

      10.1063/1.5111288

    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Exploring approximate geometries of minimum energy conical intersections by TDDFT calculations2019

    • Author(s)
      Harabuchi Yu、Hatanaka Miho、Maeda Satoshi
    • Journal Title

      Chemical Physics Letters: X

      Volume: 2 Pages: 100007-100007

    • DOI

      10.1016/j.cpletx.2019.100007

    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Asymmetric Synthesis of β 2‐Aryl Amino Acids through Pd‐Catalyzed Enantiospecific and Regioselective Ring‐Opening Suzuki-Miyaura Arylation of Aziridine‐2‐carboxylates2019

    • Author(s)
      Takeda Youhei、Matsuno Tetsuya、Sharma Akhilesh K.、Sameera W. M. C.、Minakata Satoshi
    • Journal Title

      Chemistry: A European Journal

      Volume: 25 Issue: 43 Pages: 10226-10231

    • DOI

      10.1002/chem.201902009

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Catalytic Regio- and Enantioselective Proton Migration from Skipped Enynes to Allenes2019

    • Author(s)
      Wei Xiao-Feng、Wakaki Takayuki、Itoh Taisuke、Li Hong-Liang、Yoshimura Takayoshi、Miyazaki Aya、Oisaki Kounosuke、Hatanaka Miho、Shimizu Yohei、Kanai Motomu
    • Journal Title

      Chem

      Volume: 5 Issue: 3 Pages: 585-599

    • DOI

      10.1016/j.chempr.2018.11.022

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Double aromaticity arising from σ- and π-rings2018

    • Author(s)
      Furukawa Shunsuke、Fujita Masahiro、Kanatomi Yoshihiko、Minoura Mao、Hatanaka Miho、Morokuma Keiji、Ishimura Kazuya、Saito Masaichi
    • Journal Title

      Communications Chemistry

      Volume: 1 Issue: 1 Pages: 60-60

    • DOI

      10.1038/s42004-018-0057-4

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Alkyl chain elongation and acyl group effects in a series of Eu/Tb complexes with hexadentate π-electronic skeletons and their enhanced luminescence in solutions2018

    • Author(s)
      Ogata Shuhei、Goto Naoto、Sakurai Shoya、Ishii Ayumi、Hatanaka Miho、Yoshihara Koushi、Tanabe Ryota、Kayano Kyosuke、Magaribuchi Ryo、Goto Kenta、Hasegawa Miki
    • Journal Title

      Dalton Transactions

      Volume: 47 Issue: 21 Pages: 7135-7143

    • DOI

      10.1039/c7dt04899h

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] データ数が少ない系における マテリアルズ・インフォマティクス技術の効率的活用を目指して2018

    • Author(s)
      畑中 美穂
    • Journal Title

      CICSJ Bulletin

      Volume: 36 Issue: 1 Pages: 2

    • DOI

      10.11546/cicsj.36.2

    • NAID

      130007420370

    • ISSN
      0913-3747, 1347-2283
    • Related Report
      2018 Annual Research Report
  • [Journal Article] Theoretical study of lanthanide‐based in vivo luminescent probes for detecting hydrogen peroxide2018

    • Author(s)
      Hatanaka Miho、Wakabayashi Tomonari
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 2 Pages: 500-506

    • DOI

      10.1002/jcc.25737

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Design of Efficient Chiral Bifunctional Phase-Transfer Catalysts Possessing an Amino Functionality for Asymmetric Aminations2018

    • Author(s)
      Paria Suva、Kang Qi-Kai、Hatanaka Miho、Maruoka Keiji
    • Journal Title

      ACS Catalysis

      Volume: 9 Issue: 1 Pages: 78-82

    • DOI

      10.1021/acscatal.8b03292

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computational study on the luminescence quantum yields of terbium complexes with 2,2′-bipyridine derivative ligands2018

    • Author(s)
      Hatanaka Miho、Osawa Ayato、Wakabayashi Tomonari、Morokuma Keiji、Hasegawa Miki
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 5 Pages: 3328-3333

    • DOI

      10.1039/c7cp06361j

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Promotional effect of CH 3 I on hydroxycarbonylation of cycloalkene using homogeneous rhodium catalysts with PPh 3 ligand2018

    • Author(s)
      Oku Tomoharu、Okada Masaki、Puripat Maneeporn、Hatanaka Miho、Morokuma Keiji、Choi Jun-Chul
    • Journal Title

      Journal of CO2 Utilization

      Volume: 25 Pages: 1-5

    • DOI

      10.1016/j.jcou.2018.02.015

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Alkyl chain elongation and acyl group effects in a series of Eu/Tb complexes with hexadentate π-electronic skeletons and their enhanced luminescence in solutions2018

    • Author(s)
      S. Ogata, N. Goto, S. Sakurai, A. Ishii, M. Hatanaka, K. Yoshihara, R. Tanabe, K. Kayano, R. Magaribuchi, K. Goto, M. Hasegawa
    • Journal Title

      Dalton Transactions

      Volume: 印刷中

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Antimicrobial silver (I) complexes derived from aryl-benzothiazoles as turn-on sensors: Syntheses, properties and density functional studies2018

    • Author(s)
      Stenger-Smith Jenny、Chakraborty Indranil、Sameera W.M.C.、Mascharak Pradip K.
    • Journal Title

      Inorganica Chimica Acta

      Volume: 471 Pages: 326-335

    • DOI

      10.1016/j.ica.2017.11.022

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Luminescent ionic liquids based on cyclometalated platinum(II) complexes exhibiting thermochromic behaviour in different colour regions2018

    • Author(s)
      Ogawa Tomohiro、Sameera W. M. C.、Yoshida Masaki、Kobayashi Atsushi、Kato Masako
    • Journal Title

      Dalton Transactions

      Volume: 47 Issue: 16 Pages: 5589-5594

    • DOI

      10.1039/c8dt00651b

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Automated Reaction Path Search for Asymmetric Catalytic Reaction: Elucidation of Mechanism and Efficient Analysis by Machine Learning2017

    • Author(s)
      畑中 美穂
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 16 Issue: 5 Pages: 163-164

    • DOI

      10.2477/jccj.2017-0065

    • NAID

      130006647015

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions2017

    • Author(s)
      Sharma Akhilesh K.、Sameera W. M. C.、Jin Masayoshi、Adak Laksmikanta、Okuzono Chiemi、Iwamoto Takahiro、Kato Masako、Nakamura Masaharu、Morokuma Keiji
    • Journal Title

      Journal of the American Chemical Society

      Volume: 139 Issue: 45 Pages: 16117-16125

    • DOI

      10.1021/jacs.7b05917

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Presentation] Activation energy database for catalyst screening2022

    • Author(s)
      Miho Hatanaka
    • Organizer
      5th China-Japan-Korea Workshop on Theoretical & Computational Chemistry (CJK-WTCC-V)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 変分的量子最適化による電子状態計算2022

    • Author(s)
      後町慈生,稲垣泰一,畑中美穂
    • Organizer
      凝縮系の理論化学2022
    • Related Report
      2021 Annual Research Report
  • [Presentation] 機械学習を用いる遷移金属錯体の価数の予測2022

    • Author(s)
      山田太朗,稲垣泰一,畑中美穂
    • Organizer
      凝縮系の理論化学2022
    • Related Report
      2021 Annual Research Report
  • [Presentation] 白金クラスター触媒の構造と電子状態の理論解析2022

    • Author(s)
      梅田遼人,稲垣泰一,畑中美穂
    • Organizer
      凝縮系の理論化学2022
    • Related Report
      2021 Annual Research Report
  • [Presentation] 光機能性材料のin silicoスクリーニングに向けた近似計算法の提案2021

    • Author(s)
      畑中美穂
    • Organizer
      レア・イベントの計算科学 第4回ワークショップ「レア・イベント解析とデータ科学」
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 反応経路自動探索による計算化学の自動化2021

    • Author(s)
      畑中美穂
    • Organizer
      2021年日本バイオインフォマティクス学会年会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 希土類発光材料の理論的分子設計2021

    • Author(s)
      畑中美穂
    • Organizer
      化学反応経路探索のニューフロンティア2021
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 理論的材料設計に向けたランタノイド励起状態の近似的記述法の開発2021

    • Author(s)
      畑中美穂
    • Organizer
      第15回分子科学討論会2021 札幌
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Dinuclear Mo-Fe complexes for catalytic N2 reduction: A combined experimental and computational study2021

    • Author(s)
      W. M. C. Sameera, Y. Ohki
    • Organizer
      CECAM Virtual Winter School for Computational Chemistry
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] PyQM/MM for subtractive QM/MM calculations with the AMOEBA09 polarisable force field2021

    • Author(s)
      P. V. G. M. Rathnayake, W. M. C. Sameera, N. Watanabe
    • Organizer
      CECAM Virtual Winter School for Computational Chemistry.
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Dinuclear Mo-Fe complexes for catalytic N2 reduction: Mechanistic insights from computational studies2021

    • Author(s)
      W. M. C. Sameera, Y. Ohki
    • Organizer
      Catalysis Science & Technology 10th Anniversary symposium 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Quantum chemical modelling of chemical reactions2021

    • Author(s)
      W. M. C. Sameera
    • Organizer
      The 10th annual science research sessions, The South Eastern University of Sri Lanka
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] スピン軌道相互作用の制御による光増感剤の分子設計指針の構築2021

    • Author(s)
      後町慈生、稲垣泰一、畑中美穂
    • Organizer
      第15回分子科学討論会2021 札幌
    • Related Report
      2021 Annual Research Report
  • [Presentation] 不斉相間移動触媒を用いるイサチン誘導体のアルキニル化に関する理論的研究2021

    • Author(s)
      大久保俊、稲垣泰一、畑中美穂
    • Organizer
      第15回分子科学討論会2021 札幌
    • Related Report
      2021 Annual Research Report
  • [Presentation] パラジウム(0)触媒を用いた分子内環化反応の反応経路自動探索と速度論解析2021

    • Author(s)
      吉村誠慶、荻原陽平、坂井教郎、畑中美穂
    • Organizer
      第15回分子科学討論会2021 札幌
    • Related Report
      2021 Annual Research Report
  • [Presentation] 反応経路のデータベースと機械学習を用いた触媒推薦システムの構築2021

    • Author(s)
      畑中美穂
    • Organizer
      日本化学会第 101 春季年会(2021)
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 反応経路自動探索を用いる触媒反応の理論的研究-機構解明・触媒設計を目指して-2021

    • Author(s)
      畑中美穂
    • Organizer
      日本化学会第 101 春季年会(2021)
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 理論・計算化学による機能性材料の機構解明と分子設計2021

    • Author(s)
      畑中美穂
    • Organizer
      日本化学会第 101 春季年会(2021)
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 自動反応経路探索を用いるハイブリッド触媒系の機構解明と反応性決定因子の抽出2021

    • Author(s)
      畑中美穂
    • Organizer
      ハイブリッド触媒第4回公開シンポジウム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 反応経路のデータベースと機械学習を用いる触媒・発光材料の理解・分子設計2021

    • Author(s)
      畑中美穂
    • Organizer
      分子研計算科学研究センターwork shop
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Theoretical study on Lanthanide Luminescence Materials2020

    • Author(s)
      畑中美穂
    • Organizer
      ナノ学会合同部会シンポジウム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 反応経路自動探索を用いる触媒反応の理論的研究ー機構解明・触媒設計を目指してー2020

    • Author(s)
      畑中美穂
    • Organizer
      日本コンピュータ化学会2020年秋季年会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 反応経路のデータベースと機械学習を用いる触媒・発光材料の理解・分子設計2020

    • Author(s)
      畑中美穂
    • Organizer
      近畿化学協会 機能性色素部会・エレクトロニクス部会合同 公開講演会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 理論・計算化学を用いるランノイド発光材料の理解・分子設計2020

    • Author(s)
      畑中美穂
    • Organizer
      錯体化学会オンライン研究会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Radical species on interstellar ices: a quantum mechanics/molecular mechanics study2020

    • Author(s)
      W. M. C. Sameera
    • Organizer
      CICO-VICO Fall 2020 Workshop
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Advances and challenges in modelling reaction mechanisms2020

    • Author(s)
      W. M. C. Sameera
    • Organizer
      Department of Chemistry School of Life Sciences, University of Sussex, UK
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] On the mechanistic puzzles of homogeneous catalysis.2020

    • Author(s)
      W. M. C. Sameera
    • Organizer
      Institute for Materials Chemistry and Engineering, Kyushu University, Japan.
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Database and Machine-Learning Enabled New Insights into the Lanthanide Luminescence Materials2019

    • Author(s)
      M. Hatanaka
    • Organizer
      The 9th Asia-Pacific Association of Theoretical and Computational Chemists
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Application of automated reaction path search method to a systematic search of transition states2019

    • Author(s)
      M. Hatanaka
    • Organizer
      The 1st International Symposium on Hybrid Catalysis for Enabling Molecular Synthesis on Demand
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical prediction of luminescent intensities lanthanide complexes2019

    • Author(s)
      M. Hatanaka
    • Organizer
      International Symposium on Circularly polarized luminescence and Related Phenomena
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Computational Chemistry Meets Machine Learning: A Case Study of Lanthanide Luminescence Material2019

    • Author(s)
      M. Hatanaka
    • Organizer
      The 19th Tateshina Conference
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 量子化学計算と機械学習の融合による化学現象の理解の深化と新規材料の設計2019

    • Author(s)
      畑中美穂
    • Organizer
      大阪府立大RIMED第21回研究会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 量子化学と機械学習の効率的活用2019

    • Author(s)
      畑中美穂
    • Organizer
      新化学技術推進協会 先端化学・材料技術部会 コンピュータケミストリ分科会講演会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Database and Machine-Learning Enabled New Insights into the Lanthanide Luminescence Materials2019

    • Author(s)
      畑中美穂
    • Organizer
      大阪府立大学マテリアル工学コロキウム
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] マテリアルズ・インフォマティクスの概念と要素技術~今日から始める機械学習・化学屋編~2019

    • Author(s)
      畑中美穂
    • Organizer
      分析化学近畿支部若手の会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 反応経路自動探索を用いる機構解析と機械学習による効率的材料探索2019

    • Author(s)
      畑中美穂
    • Organizer
      有機合成化学協会「AIと有機合成化学」第3回勉強会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 量子化学計算によるマイクロ波効果の解明22019

    • Author(s)
      畑中美穂
    • Organizer
      電磁波励起反応場第188委員会 2019年度第2回ワークショップ
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 消光経路のデータベースと機械学習を用いるランタノイド発光材料の理解・分子設計2019

    • Author(s)
      畑中美穂
    • Organizer
      光機能材料研究会第73回講演会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] ハーフペアレント型ジアゾメタンの光反応に関する理論的研究2019

    • Author(s)
      吉村誠慶, 松尾司, 畑中美穂
    • Organizer
      第42回ケモインフォマティクス討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 14族元素化合物の安定性と結合性に関する理論的研究2019

    • Author(s)
      奥野博貴, 畑中美穂
    • Organizer
      第42回ケモインフォマティクス討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 金属錯体を触媒とするアルキド樹脂重合機構の理論的解明2019

    • Author(s)
      永野駿介, 中野宏明, 高橋亮則, 畑中美穂
    • Organizer
      第42回ケモインフォマティクス討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 人工力誘起反応法を用いたパラジウム触媒による分子内環化反応経路の探索2019

    • Author(s)
      吉村誠慶, 荻原陽平, 坂井教郎, 畑中美穂
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 金属錯体を触媒とするアルキド樹脂重合機構の理論的解明2019

    • Author(s)
      永野駿介, 中野宏明, 高橋亮則, 畑中美穂
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] xploring mechanistic puzzles in Pd-catalyzed aziridine ring-opening reactions2019

    • Author(s)
      W. M. C. Sameera
    • Organizer
      The Asia-Pacific Association of Theoretical and Computational Chemists
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Combining modern force fields with ONIOM(QM:MM): the SICTWO interface.2019

    • Author(s)
      W. M. C. Sameera, F. Maseras
    • Organizer
      The Asia-Pacific Association of Theoretical and Computational Chemists
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] n the reaction mechanisms: quantum mechanics/molecular mechanics (QM/MM) studies.2019

    • Author(s)
      W. M. C. Sameera
    • Organizer
      The 1st Symposium International on Hybrid Catalysis for Enabling Molecular Synthesis on Demand
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical prediction of luminescent intensities lanthanide complexes2019

    • Author(s)
      Miho Hatanaka
    • Organizer
      International Symposium on Circularly polarized luminescence and Related Phenomena
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] データ駆動型材料設計-少ないデータからどう予測モデルを作るか?2019

    • Author(s)
      畑中美穂
    • Organizer
      日本化学会第99春季年会(2019)
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 発光・消光経路のデータベース化によるランタノイド発光材料の分子設計指針の構築2019

    • Author(s)
      畑中美穂
    • Organizer
      凝縮系の理論化学
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 反応経路自動探索による触媒反応の機構解明と機械学習による効率的解析2019

    • Author(s)
      畑中美穂
    • Organizer
      第5回放射光連携研究ワークショップ
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] マテリアルズ・インフォマティクスの概念と要素技術2019

    • Author(s)
      畑中美穂
    • Organizer
      山口大学理学部 第2回機能分子創成研究会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] Database and machine-learning enabled new insights into the lanthanide luminescent materials2019

    • Author(s)
      Miho Hatanaka
    • Organizer
      PRESTO International Symposium on Materials Informatics
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Application of Automated Reaction Path Search: Beyond the Mechanistic Study2018

    • Author(s)
      Miho Hatanaka
    • Organizer
      Fukui 2018 Satellite Symposium
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Computational study on the lanthanide luminescent materials2018

    • Author(s)
      Miho Hatanaka
    • Organizer
      43rd International Conference on Coordination Chemistry
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Application of Automated Reaction Path Search Method to a Systematic Search of Transition States: A Case Study on Asymmetric Catalytic Reaction2018

    • Author(s)
      Miho Hatanaka
    • Organizer
      Computational Catalysis for Sustainable Chemistry
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] データ数の少ない機能性材料の設計にインフォマティクスの技術をどう活かすか?2018

    • Author(s)
      畑中美穂
    • Organizer
      第8回CSJ化学フェスタ2018
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 蛍光分子材料設計とマテリアルズインフォマティクス2018

    • Author(s)
      畑中美穂
    • Organizer
      第79回応用物理学会秋季学術講演会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 自動反応経路探索を用いる機構解析と機械学習による効率的材料探索2018

    • Author(s)
      畑中美穂
    • Organizer
      次世代接着材料研究会PartII 第2回例会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 反応経路自動探索による触媒反応の機構解明と機械学習による効率的解析2018

    • Author(s)
      畑中美穂
    • Organizer
      近畿化学協会コンピュータ化学部会公開講演会(第102回例会)
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 反応経路自動探索による機構解析と理論的材料設計に向けた試み2018

    • Author(s)
      畑中美穂
    • Organizer
      第31期CAMMフォーラム 本例会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] Theoretical study on the emission intensities from lanthanide materials2018

    • Author(s)
      Miho Hatanaka
    • Organizer
      34th Symposium on Chemical Kinetics and Dynamics
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computational study on the stereoselective ring-opening alkylation catalyzed by chiral triazolium salt2018

    • Author(s)
      Anna Kamada, Miho Hatanaka
    • Organizer
      34th Symposium on Chemical Kinetics and Dynamics
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical investigation of catalytic hydrocarboxylation of olefins with CO22018

    • Author(s)
      Maneeporn Puripat, Miho Hatanaka, Masaki Okada, Tomoharu Oku, Jun-Chul Choi
    • Organizer
      34th Symposium on Chemical Kinetics and Dynamics
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical study on enantioselective Michael addition catalyzed by chiral rare earth metal/N,N’-Dioxide Complexes2018

    • Author(s)
      Aya Miyazaki, Miho Hatanaka
    • Organizer
      34th Symposium on Chemical Kinetics and Dynamics
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical Study on Palladium-Catalyzed Intramolecular Cyclization2018

    • Author(s)
      T. Yoshimura, Y. Ogiwara, N. Sakai, M. Hatanaka
    • Organizer
      7th JCS Symposium
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 不斉希土類 N,N'-ジオキシド誘導体を触媒とするマイケル付加反応の立体選択性発現機構の解明2018

    • Author(s)
      宮﨑文、畑中美穂
    • Organizer
      第34回希土類討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 希土類錯体の発光・消光過程に関する理論的研究2018

    • Author(s)
      畑中美穂
    • Organizer
      第34回希土類討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] パラジウム(0)触媒を用いた分子内環化反応に関する理論的研究2018

    • Author(s)
      吉村誠慶、荻原陽平、坂井教郎、畑中美穂
    • Organizer
      第12回分子科学討論会2018福岡
    • Related Report
      2018 Annual Research Report
  • [Presentation] 不斉希土類N,N’-ジオキシド誘導体を触媒とするマイケル付加反応の 立体選択制発現機構の解明2018

    • Author(s)
      宮﨑文、畑中美穂
    • Organizer
      第12回分子科学討論会2018福岡
    • Related Report
      2018 Annual Research Report
  • [Presentation] 不斉トリアゾリウム塩を触媒とする開環アルキル化における立体選択性発現機構の解明2018

    • Author(s)
      鎌田安奈、畑中美穂
    • Organizer
      第12回分子科学討論会2018福岡
    • Related Report
      2018 Annual Research Report
  • [Presentation] Theoretical Investigation of Catalytic Hydrocarboxylation of Olefines with CO22018

    • Author(s)
      Maneeporn Puripat, Masaki Okada, Tomoharu Oku, Jun-Chul Choi, Miho Hatanaka
    • Organizer
      Catalysis and Fine Chemicals 2018 (C&FC 2018)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 反応経路自動探索による機構解析と理論的材料設計に向けた試み2018

    • Author(s)
      畑中美穂
    • Organizer
      第31期CAMMフォーラム 本例会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 自動反応経路探索による光機能性材料の機能予測2018

    • Author(s)
      畑中美穂
    • Organizer
      日本化学会 第98春季年会 (2018)
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 自動反応経路探索を用いる触媒反応の機構解析と機械学習を用いた効率化への試み2018

    • Author(s)
      畑中美穂
    • Organizer
      さきがけマテリアルズインフォマティクス 第1回公開シンポジウム
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 自動反応経路探索を用いる機構解明と機械学習を用いる計算の効率化2018

    • Author(s)
      畑中美穂
    • Organizer
      大阪大学産業科学研究所 ナノテクセンター若手セミナー
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 自動反応経路探索を用いる不斉アルドール反応の機構解明と機械学習を用いた効率的解析2018

    • Author(s)
      畑中美穂
    • Organizer
      分子合成オンデマンドを実現するハイブリッド触媒系の創製 第一回公開シンポジウム
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 自動反応経路探索を用いる触媒反応の機構解析と機械学習を用いた効率化への試み2018

    • Author(s)
      畑中美穂
    • Organizer
      分子系の複合電子機能第181委員会 第28回研究会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Theoretical study on palladium(0)-catalyzed intramolecular cyclization: formation of δ-lactam2018

    • Author(s)
      Takayoshi Yoshimura, Yohei Ogiwara, Norio Sakai, Miho Hatanaka
    • Organizer
      第15回京都大学福井謙一記念研究センターシンポジウム
    • Related Report
      2017 Annual Research Report
  • [Presentation] 不斉トリアゾリウム塩を触媒とする開環アルキル化における立体選択性発現機構の解明2018

    • Author(s)
      鎌田安奈, 畑中美穂
    • Organizer
      第15回京都大学福井謙一記念研究センターシンポジウム
    • Related Report
      2017 Annual Research Report
  • [Presentation] 不斉希土類 N,N’-ジオキシド誘導体を触媒とするマイケル付加反応の立体選択性発現機構の解明2018

    • Author(s)
      宮﨑文, 畑中美穂
    • Organizer
      第15回京都大学福井謙一記念研究センターシンポジウム
    • Related Report
      2017 Annual Research Report
  • [Presentation] A hybrid QM/MM approach to calculate binding energies of radical species on crystalline water ice.2018

    • Author(s)
      W. M. C. Sameera
    • Organizer
      255th ACS National Meeting
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Lanthanide Chemistry: Catalytic Reaction and Luminescence2017

    • Author(s)
      Miho Hatanaka
    • Organizer
      The 21th East Asian Workshop on Chemical Dynamics
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 柔らかな不斉触媒系における立体選択性発現機構の解明2017

    • Author(s)
      畑中美穂
    • Organizer
      新学術領域「柔らかな分子系」第24回ワークショップ 若手研究者が描く分子理論の未来」
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Computational study on the thermosensitivity of the emission intensities from lanthanide materials2017

    • Author(s)
      Miho Hatanaka
    • Organizer
      9th Asian Consortium on Computational Materials Science
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Global Reaction Route Mapping Study on Asymmetric C-C Bond Formation2017

    • Author(s)
      Miho Hatanaka
    • Organizer
      4th Challenges in Computational Homogeneous Catalysis
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 自動反応経路探索を用いる不斉触媒反応の機構解明と機械学習による効率的解析2017

    • Author(s)
      畑中美穂
    • Organizer
      日本コンピュータ化学会2017秋季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Theoretical Study on the Origin of the Enantioselectivity of Flexible Catalytic Systems2017

    • Author(s)
      Miho Hatanaka
    • Organizer
      11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical Investigation of Catalytic Hydrocarboxylation of Olefins with CO22017

    • Author(s)
      Maneeporn Puripat, Miho Hatanaka, Keiji Morokuma
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] イリジウム二核錯体を用いる第一級アルコールの酸化反応に関する理論的研究2017

    • Author(s)
      瀬川実礼,中井英隆,若林知成,畑中美穂
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] On the mechanism and selectivity of transition metal-catalyzed N-N and C-C bond formation reactions2017

    • Author(s)
      W. M. C. Sameera
    • Organizer
      8th Asia pacific conference in theoretical and computational chemistry (APCTCC8)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] On the selectivity of transition metal catalysis: DFT and MC-AFIR studies2017

    • Author(s)
      W. M. C. Sameera
    • Organizer
      International conference on theoretical and high performance computational chemistry 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computational catalysis using quantum mechanics/molecular mechanics (QM/MM) and artificial forceinduced reaction (AFIR) methods2017

    • Author(s)
      W. M. C. Sameera
    • Organizer
      BIT's 8th Annual Global Congress of Catalysis 2017 (GCC-2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Book] "マテリアルズ・インフォマティクスにおけるデータの取り扱い", マテリアルズ・インフォマティクス ~データ科学と計算・実験の融合による材料開発~2018

    • Author(s)
      畑中美穂
    • Total Pages
      237
    • Publisher
      情報機構
    • ISBN
      9784865021479
    • Related Report
      2017 Annual Research Report
  • [Book] "Predicting reaction pathways from reactants", Applied Theoretical Chemistry2018

    • Author(s)
      Romain Ramozzi, W. M. C. Sameera, Keiji Morokuma
    • Total Pages
      624
    • Publisher
      World scientific publishing
    • ISBN
      9781786344083
    • Related Report
      2017 Annual Research Report

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Published: 2017-07-04   Modified: 2023-01-30  

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