• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Development and Applications of Theoretical Molecular Design and Analytical Methods for Science of Pi-Figuration

Planned Research

Project Areapi-System Figuration: Control of Electron and Structural Dynamism for Innovative Functions
Project/Area Number 26102015
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 InstitutionKumamoto University

Principal Investigator

SUGIMOTO MANABU  熊本大学, 大学院先端科学研究部(工), 准教授 (80284735)

Project Period (FY) 2014-07-10 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥39,260,000 (Direct Cost: ¥30,200,000、Indirect Cost: ¥9,060,000)
Fiscal Year 2018: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2017: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
Fiscal Year 2016: ¥11,180,000 (Direct Cost: ¥8,600,000、Indirect Cost: ¥2,580,000)
Fiscal Year 2015: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
Fiscal Year 2014: ¥11,440,000 (Direct Cost: ¥8,800,000、Indirect Cost: ¥2,640,000)
Keywords理論計算化学 / ケモインフォマティクス / 電子状態インフォマティクス / π造形科学 / 電子状態 / マテリアルズインフォマティクス / 量子化学 / 計算化学 / 理論化学 / π電子系分子 / 情報化学 / 計算シミュレーション / π造形 / 分子設計 / 構造物性相関
Outline of Final Research Achievements

We developed various computational methods and performed their applications in order to reveal structure-function relationships of pi-electron molecules and their aggregates. In the methodology development, we proposed numerical methods to evaluate softness and hardness of molecules, to visualize three-dimensional interaction patterns in host-guest chemistry, and to predict structure-function relationships using computational data using electronic-structure calculations ("Electronic-Structure Informatics"). In applications of electronic-structure calculations, we carried out collaborative researches with experimentalists on curved pi-electron systems, a new synthetic method of macrocyclic compounds, phosphorescence from pi-conjugated polymers, and so on.

Academic Significance and Societal Importance of the Research Achievements

π電子系分子に関わる様々な実験研究を支援する計算科学研究を実施した。これによって、曲面π電子系、大環状化合物、高分子材料などの各分野での学術面の進展に貢献した。手法の開発については、計算科学手法を「分子の数値表現を得るための手法」と捉えることで、実験的にも定量化が困難な物性値の算出や新たな可視化手法を開発した。加えて、分子の電子状態的特徴の数値データを活用することによって、実験値を予測し、重要因子を解明する統計手法や、それに基づく機能分子探索手法を新たに開発することができた。これらの手法は物質開発の効率化に貢献できるため、今後様々な研究分野での活用が期待される。

Report

(6 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Annual Research Report
  • 2016 Annual Research Report
  • 2015 Annual Research Report
  • 2014 Annual Research Report

Research Products

(86 results)

All 2019 2018 2017 2016 2015 2014 Other

All Int'l Joint Research (5 results) Journal Article (17 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 17 results,  Open Access: 6 results,  Acknowledgement Compliant: 8 results) Presentation (62 results) (of which Int'l Joint Research: 17 results,  Invited: 25 results) Book (1 results) Remarks (1 results)

  • [Int'l Joint Research] 南方科技大学(中国)

    • Related Report
      2016 Annual Research Report
  • [Int'l Joint Research] The University of Sydney(オーストラリア)

    • Related Report
      2015 Annual Research Report
  • [Int'l Joint Research] University of Basel(スイス)

    • Related Report
      2015 Annual Research Report
  • [Int'l Joint Research] 南方科技大学(中国)

    • Related Report
      2015 Annual Research Report
  • [Int'l Joint Research] Intern. Inst. Info. Technol. Hyderabad(インド)

    • Related Report
      2015 Annual Research Report
  • [Journal Article] Ultralong Room-Temperature Phosphorescence from Amorphous Polymer Poly(Styrene Sulfonic Acid) in Air in the Dry Solid State2018

    • Author(s)
      Ogoshi, Tomoki Tsuchida, Hiromu Kakuta, Takahiro Yamagishi, Tada-aki Taema, Ai Ono, Toshikazu Sugimoto, Manabu Mizuno, Motohiro
    • Journal Title

      Advanced Functional Materials

      Volume: 28 Issue: 16 Pages: 1707369-1707369

    • DOI

      10.1002/adfm.201707369

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] A Helically-Twisted Ladder Based on 9,90-Bifluorenylidene: Synthesis, Characterization, and Charge Transport Properties2018

    • Author(s)
      Jinjia Xu, Atsuro Takai, Alisa Bannaron, Takafumi Nakagawa, Yutaka Matsuo, Manabu Sugimoto, Yoshitaka Matsushita, Masayuki Takeuchi
    • Journal Title

      Mater. Chem. Front.

      Volume: 2 Issue: 4 Pages: 780-784

    • DOI

      10.1039/c7qm00583k

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Gram-scale synthesis of porphycenes through acid-catalyzed oxidative macrocyclizations of E/Z-mixed 5,6-diaryldipyrroethenes2018

    • Author(s)
      Toshikazu Ono, Ning Xu, Daiki Koga, Toshihiro Ideo, Manabu Sugimoto, Yoshio Hisaeda
    • Journal Title

      RSC Adv.

      Volume: 8 Issue: 69 Pages: 39269-39273

    • DOI

      10.1039/c8ra09040h

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] A first-principles prediction on the “healing effect” of graphene preventing carrier trapping near the surface of metal halide perovskites2018

    • Author(s)
      W.-W. Wang, J.-S. Dang, R. Jono, H. Segawa and M. Sugimoto
    • Journal Title

      Chemical Science

      Volume: 9 Issue: 13 Pages: 3341-3353

    • DOI

      10.1039/c7sc04837h

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] ffect of aromatic nitrogen heterocycle treatment on the performance of perovskite solar cells2018

    • Author(s)
      Nobuko Onozawa-Komatsuzaki, Takurou N. Murakami, Takashi Funaki, Said Kazaoui, Masayuki Chikamatsu, Hitoshi Tampo, Wei-Wei Wang and Manabu Sugimoto
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 57 Issue: 8S3 Pages: 08RE08-08RE08

    • DOI

      10.7567/jjap.57.08re08

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic-Structure Informatics Study on Classification of Scents of Plant-Derived Molecules2017

    • Author(s)
      杉本 学, 空閑 瞳
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 16 Issue: 5 Pages: 155-156

    • DOI

      10.2477/jccj.2017-0066

    • NAID

      130006449190

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Development of a Data-Clustering Method Focusing on Simplicity of Cluster Structures and Its Application to Chemoinformatics2017

    • Author(s)
      天野 晃, 山之内 昭博, 杉本 学, 和田 匡路
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 16 Issue: 5 Pages: 167-169

    • DOI

      10.2477/jccj.2017-0062

    • NAID

      130006708549

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Formation of an Isolable Divinylborinium Ion and Diphenylacetylene2017

    • Author(s)
      Naoki Tanaka, Yoshiaki Shoji, Daisuke Hashizume, Manabu Sugimoto, Takanori Fukushima
    • Journal Title

      Angewandte Chemie, International Edition

      Volume: 56 Issue: 19 Pages: 5312-5316

    • DOI

      10.1002/anie.201701730

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] The effect of a highly twisted C=C double bond on the electronic structures of 9,9'-bifluorenylidene derivatives in the ground and excited states2017

    • Author(s)
      A. Takai, D. J. Freas, T. Suzuki, M. Sugimoto, J. Labuta, R. Haruki, R. Kumai, S.-i. Adachi, H. Sakai, T. Hasobe, Y. Matsushita, M. Takeuchi
    • Journal Title

      Organic Chemistry Frontier

      Volume: 4 Issue: 5 Pages: 650-657

    • DOI

      10.1039/c7qo00125h

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Stabilization of Charge Carriers in Picket-Fence Polythiophenes Using Dielectric Side Chains2016

    • Author(s)
      C. Zhao, T. Sakurai, S. Yoneda, S. Seki, M. Sugimoto, C. Oki, M. Takeuchi, K. Sugiyasu
    • Journal Title

      Chem. Asian J.

      Volume: 11 Issue: 16 Pages: 2284-2290

    • DOI

      10.1002/asia.201600738

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] 電子状態インフォマティクスに基づく物質探索2016

    • Author(s)
      杉本 学
    • Journal Title

      CICSJ Bulletin

      Volume: 34 Issue: 4 Pages: 112

    • DOI

      10.11546/cicsj.34.112

    • NAID

      130005434948

    • ISSN
      0913-3747, 1347-2283
    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Electronic Similarity among Protein-Ligand Complexes: Development of the Interaction-Energy Projection Method2016

    • Author(s)
      M. Sugimoto, T. Inoue
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 15 Issue: 6 Pages: 238-240

    • DOI

      10.2477/jccj.2016-0061

    • NAID

      130005399666

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Redox induced colour changes between red-violet and blue in hetero-metal complexes of type [CoII(4'-ferrocenyl-2,2';6'2''-terpyridine)2]X2 (X = counter anion)2015

    • Author(s)
      K. Takami, R. Ohtani, M. Nakamura, T. Kurogi, M. Sugimoto, L. F. Lindoy, S. Hayami
    • Journal Title

      Dalton Trans.

      Volume: 44 Issue: 42 Pages: 18354-18359

    • DOI

      10.1039/c5dt02592c

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Combined use of computational chemistry and chemoinformatics methods for chemical discovery2015

    • Author(s)
      M. Sugimoto, T. Ideo, R. Iwane
    • Journal Title

      AIP Conf. Proc.

      Volume: 1702 Pages: 090038-090038

    • DOI

      10.1063/1.4938846

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Multicomponent Molecular Puzzles for Photofunction Design: Emission Color Variation in Lewis Acid-Base Pair Crystals Coupled with Guest-to-Host Charge Transfer Excitation2015

    • Author(s)
      Toshikazu Ono, Manabu Sugimoto, Yoshio Hisaeda
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 137 Issue: 30 Pages: 9519-9522

    • DOI

      10.1021/jacs.5b04178

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Combined Use of Computational Chemistry and Chemoinformatics Methods For Chemical Discovery2015

    • Author(s)
      Manabu Sugimoto, Toshihiro Ideo, and Ryo Iwane
    • Journal Title

      AIP Conference Proceedings

      Volume: X Pages: 1-5

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Aza-Crown-Ether-Appended Xanthene: Selective Ratiometric Fluorescent Probe for Silver(I) Ion Based on Arene-Metal Ion2014

    • Author(s)
      I. Takashima, A. Kanegae, M. Sugimoto, A. Ojida
    • Journal Title

      Inorganic Chemistry

      Volume: 53 Issue: 14 Pages: 7080-7082

    • DOI

      10.1021/ic500980j

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Presentation] DFTB法によるFAUゼオライトのpKa値の予測2018

    • Author(s)
      沓脱拓郎, 杉本 学
    • Organizer
      第41回ケモインフォマティクス討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] βラクタム系抗菌剤に関する電子状態インフォマテクス研究2018

    • Author(s)
      石出愛実, 森川郁美, 杉本 学
    • Organizer
      第41回ケモインフォマティクス討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 量子化学計算を用いた脂肪酸合成酵素阻害剤に関するケモインフォマティクス研究2018

    • Author(s)
      井手尾俊宏, 杉本 学
    • Organizer
      第41回ケモインフォマティクス討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 電子状態インフォマティクスによる生体アミン受容体アンタゴニストの探索2018

    • Author(s)
      森川郁美, 荒川正幹, 太田広人, 杉本 学
    • Organizer
      第41回ケモインフォマティクス討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 電子状態インフォマティクスによるペロブスカイト太陽電池用ホール輸送材料の探索2018

    • Author(s)
      田中大佑生,杉本 学
    • Organizer
      第41回ケモインフォマティクス討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 分子軌道の形状類似性評価手法の開発2018

    • Author(s)
      井上貴文, 杉本 学
    • Organizer
      第41回ケモインフォマティクス討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 三次元的電子状態トポロジーの類似性評価手法の開発と構造活性相関解析への応用2018

    • Author(s)
      井上貴文, 杉本 学
    • Organizer
      第46回構造活性相関シンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] 電子状態インフォマティクスを用いた脂肪酸合成酵素(FAS)阻害剤の構造活性相関解析2018

    • Author(s)
      井手尾俊宏, 杉本 学
    • Organizer
      第46回構造活性相関シンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] 電子状態インフォマティクスと天然物データベースを活用した生体アミン受容体アンタゴニストの探索2018

    • Author(s)
      森川郁美, 荒川正幹, 太田広人, 杉本 学
    • Organizer
      第46回構造活性相関シンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] 電子状態インフォマティクスによる構造活性相関解析とその応用2018

    • Author(s)
      杉本 学
    • Organizer
      第46回構造活性相関シンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] Electronic-Structure Informatics: Applications of Electronic-Structure Calculations for Discovery of Bio-Functional Molecules2018

    • Author(s)
      Manabu Sugimoto
    • Organizer
      Symposium on Streamlining Drug Discovery
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic-Structure Informatics for Discovery of Bi0- Functional Molecules2018

    • Author(s)
      Manabu Sugimoto
    • Organizer
      International Conference cum Workshop on Informatics Tools in Drug Discovery and Delivery (IT-DDD 2018)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 電子状態インフォマティクスによる機能分子探索2018

    • Author(s)
      杉本 学
    • Organizer
      シンポジウム「化学反応経路探索のニューフロンティア2018」
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] Electronic-Structure Informatics for Discovery of Functional Molecules2018

    • Author(s)
      Manabu Sugimoto
    • Organizer
      International Congress on Pure & Applied Chemistry Langkawi (ICPAC Langkawi) 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Concepts, Methods, and Applications of Electronic-Structure Informatics2018

    • Author(s)
      Manabu Sugimoto
    • Organizer
      7-th JCS (Japan-Czech-Slovak) Symposium
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 電子状態計算を用いて機能性材料を探索する-電子状態インフォマティクスの開発と応用-2018

    • Author(s)
      杉本 学
    • Organizer
      日本接着学会・次世代接着材料研究会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 電子状態インフォマティクスによる分子探索と機能予測2018

    • Author(s)
      杉本 学
    • Organizer
      日本動物実験代替法学会 第31回大会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] Electronic-Structure Informatics Combined with Linguistic Descriptions2018

    • Author(s)
      Manabu Sugimoto
    • Organizer
      Chemoinformatics Strasbourg Summer School 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Similarity Analysis on Fatty Acid Synthase InhibitorsBased on Three-Dimensional Electronic Descriptors2018

    • Author(s)
      Takafumi Inoue, Manabu Sugimoto
    • Organizer
      Chemoinformatics Strasbourg Summer School 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Ikumi Morikawa, Manabu Sugimoto2018

    • Author(s)
      Prediction and Search for Biogenic Amine Receptor AntagonistsBased on Electronic-Structure Informatics
    • Organizer
      Chemoinformatics Strasbourg Summer School 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Electronic-Structure Informatics For Virtual Screening of Antagonists to Biogenic Amine Receptors of Silkworms2018

    • Author(s)
      Manabu Sugimoto
    • Organizer
      7th French-Japanese Workshop on Computational Methods in Chemistry
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic-Structure Informatics on Design and Discovery on Photofunctional Molecules2018

    • Author(s)
      Manabu Sugimoto
    • Organizer
      The 43rd International Conference on Coordination Chemistry (ICCC2018)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic-Structure Informatics for Discovery of Functional Molecules2017

    • Author(s)
      Manabu Sugimoto
    • Organizer
      Asia Pacific Conference in Theoretical and Computational Chemistry (APCTCC8)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic-Structure Informatics for Discovery/Design of Functional Molecules2017

    • Author(s)
      Manabu Sugimoto
    • Organizer
      5th Autumn School of Chemoinformatics
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Structures and Electronic Characteristics of Lattice Defects at Interfaces in the Perovskite Solar Cell. a First-Principles Study2017

    • Author(s)
      Manabu Sugimoto
    • Organizer
      232nd Electrochemical Society (ECS) Meeting
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 電子状態インフォマティクスによるペロブスカイト太陽電池材料の解析と探索2017

    • Author(s)
      杉本 学
    • Organizer
      光機能材料研究会第63回講演会「ペロブスカイト太陽電池の材料開発とセル作成技術・実用化最新動向」
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] A First-Principles Study on Photo-induced Hole Injection into Organic Molecule on Metal Halide Perovskite Surface2017

    • Author(s)
      Manabu Sugimoto
    • Organizer
      231nd Electrochemical Society (ECS) Meeting
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 植物由来の香料化合物の分類に関する電子状態インフォマティクス研究2017

    • Author(s)
      空閑 瞳, 杉本 学
    • Organizer
      日本コンピュータ化学会2017秋季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 電子状態インフォマティクスによる有機分子の分類に関する検討2017

    • Author(s)
      山之内 昭博, 杉本 学
    • Organizer
      日本コンピュータ化学会2017秋季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 植物二次代謝物に関する知識情報統合型電子状態データベースの開発と応用2017

    • Author(s)
      小杉 侑誠, 杉本 学
    • Organizer
      日本コンピュータ化学会2017秋季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 電子的類似性に基づくFatty Acid Synthase (FAS) 阻害剤の構造活性相関に関する研究2017

    • Author(s)
      井手尾 俊宏, 井上 貴文, 杉本 学
    • Organizer
      日本コンピュータ化学会2017秋季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 生体アミン受容体に作用する小分子のアンタゴニスト活性に関する分析と予測:電子状態インフォマティクスの応用2017

    • Author(s)
      森川 郁美, 杉本 学
    • Organizer
      日本コンピュータ化学会2017秋季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 三次元的電子状態トポロジーの形状類似性評価手法の開発と構造活性相関解析への応用2017

    • Author(s)
      井上 貴文, 杉本 学
    • Organizer
      日本コンピュータ化学会2017秋季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 酸化グラフェンの組成予測と構造予測に関する電子状態インフォマティクス研究2017

    • Author(s)
      馮 馳, 杉本 学
    • Organizer
      日本コンピュータ化学会2017秋季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 植物由来の分子の分類と香りの相関に関する電子状態インフォマティクス研究2017

    • Author(s)
      空閑瞳, 杉本学
    • Organizer
      第40回ケモインフォマティクス討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 三次元的電子状態トポロジーの形状類似性評価手法の開発2017

    • Author(s)
      井上貴文, 杉本学
    • Organizer
      第40回ケモインフォマティクス討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 電子状態インフォマティクスによる Fatty Acid Synthase (FAS) 阻害剤の 構造活性相関に関する研究2017

    • Author(s)
      井手尾俊宏, 杉本学
    • Organizer
      第40回ケモインフォマティクス討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 電子的アナロジーに基づく有機分子の分類:電子状態インフォマティク スの応用2017

    • Author(s)
      山之内昭博, 杉本学
    • Organizer
      第40回ケモインフォマティクス討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 知識情報統合型電子状態データベースの開発2017

    • Author(s)
      小杉侑誠, 杉本学
    • Organizer
      第40回ケモインフォマティクス討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 昆虫の摂食行動を制御する生体アミン受容体に関する電子状態イン フ ォマティクス研究2017

    • Author(s)
      森川郁美, 杉本学
    • Organizer
      第40回ケモインフォマティクス討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 分子の硬さ・柔らかさに関する電子状態シミュレーション研究2016

    • Author(s)
      杉本 学, Jing-Shuang DANG, 櫻井英博
    • Organizer
      日本コンピュータ化学会2016秋季年会
    • Place of Presentation
      島根大学
    • Year and Date
      2016-10-22
    • Related Report
      2016 Annual Research Report
  • [Presentation] タンパク質の結合ポケットの形状に関する電子状態インフォマティックス解析2016

    • Author(s)
      井上貴文,杉本 学
    • Organizer
      日本コンピュータ化学会2016秋季年会
    • Place of Presentation
      島根大学
    • Year and Date
      2016-10-22
    • Related Report
      2016 Annual Research Report
  • [Presentation] 電子状態計算による海洋生物由来カロテノイドの分類2016

    • Author(s)
      山之内昭博, 杉本学
    • Organizer
      日本コンピュータ化学会2016秋季年会
    • Place of Presentation
      島根大学
    • Year and Date
      2016-10-22
    • Related Report
      2016 Annual Research Report
  • [Presentation] Statistical Electronic-Structure Informatics on Graphene Oxide2016

    • Author(s)
      C. Feng, M. Sugimoto
    • Organizer
      第39回ケモインフォマティクス討論会
    • Place of Presentation
      静岡大学
    • Year and Date
      2016-09-29
    • Related Report
      2016 Annual Research Report
  • [Presentation] 電子状態インフォマティクスによるペロブスカイト太陽電池用ホール輸送材料の探索2016

    • Author(s)
      田上 晏莉, 杉本 学
    • Organizer
      第39回ケモインフォマティクス討論会
    • Place of Presentation
      静岡大学
    • Year and Date
      2016-09-29
    • Related Report
      2016 Annual Research Report
  • [Presentation] タンパク質の結合ポケットの類似性に関する検討: FMO計算に基づく電子状態インフォマティックス解析2016

    • Author(s)
      井上 貴文, 杉本 学
    • Organizer
      第39回ケモインフォマティクス討論会
    • Place of Presentation
      静岡大学
    • Year and Date
      2016-09-29
    • Related Report
      2016 Annual Research Report
  • [Presentation] Influence of lattice defects on interfacial electronic properties of the MAPbI3-graphene hybrid system. an electronic-structure simulation study2016

    • Author(s)
      M. Sugimoto, W. Wang, J. -S. Dang, R. Jono, H. Segawa
    • Organizer
      2016年光化学討論会
    • Place of Presentation
      東京大学
    • Year and Date
      2016-09-06
    • Related Report
      2016 Annual Research Report
  • [Presentation] Surface modification of perovskite-type organic metal halides by graphene oxide. an electronic-structure simulation study2016

    • Author(s)
      W. Wang, J. -S. Dang, R. Jono, M. Sugimoto, H. Segawa
    • Organizer
      2016年光化学討論会
    • Place of Presentation
      東京大学
    • Year and Date
      2016-09-06
    • Related Report
      2016 Annual Research Report
  • [Presentation] テトラメシチルジボラン(4)の合成と特異な発光特性2016

    • Author(s)
      田中 直樹, 庄子 良晃, 杉本 学, 福島 孝典
    • Organizer
      第27回基礎有機化学討論会
    • Place of Presentation
      広島大学
    • Year and Date
      2016-09-01
    • Related Report
      2016 Annual Research Report
  • [Presentation] Electronic-Structure Informatics Using the First-Principles Molecular Dynamics Method: Application to Search for Active Sites on Heterogeneous Catalysts2016

    • Author(s)
      M. Sugimoto
    • Organizer
      12th International Conference of Computational Methods in Sciences and Engineering (ICCMSE2016)
    • Place of Presentation
      Athens, Greece
    • Year and Date
      2016-03-17
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 電子状態インフォマティクスによる機能分子探索2016

    • Author(s)
      杉本 学
    • Organizer
      第8回東北大学研究会「金属錯体の固体物性化学最前線 ー金属錯体と固体物性物理と生物物性の連携新領域をめざして」
    • Place of Presentation
      仙台
    • Year and Date
      2016-02-19
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Searching Functional Molecules Using the Electronic-Structure Database2016

    • Author(s)
      Manabu Sugimoto, Yusei Kosugi, Toshihiro Ideo
    • Organizer
      The Seventh Asia-Pacific Conference on Theoretical and Computational Chemistry (APCTCC7)
    • Place of Presentation
      Kaohsuing, Taiwan
    • Year and Date
      2016-01-27
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Electronic-Structure Informatics for Discovery of Photo-Functional Molecules2015

    • Author(s)
      M. Sugimoto
    • Organizer
      Third International Symposium on the Photofunctional Chemistry of Complex Systems (ISPCCS2015)
    • Place of Presentation
      Maui, Hawaii
    • Year and Date
      2015-12-12
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 電子状態インフォマティックスによる生体分子機能解析2015

    • Author(s)
      杉本 学
    • Organizer
      CBI学会2015年大会
    • Place of Presentation
      東京
    • Year and Date
      2015-10-27
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] “Electronic-Structure Study on Molecular Figuration of Coordination Compounds (2). Structural Hardness/Softness2015

    • Author(s)
      杉本 学
    • Organizer
      錯体化学会第65回討論会
    • Place of Presentation
      奈良
    • Year and Date
      2015-09-22
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 水素化物を資源化する触媒反応に関する第一原理電子状態計算シミュレーション2015

    • Author(s)
      杉本 学
    • Organizer
      第116回触媒討論会
    • Place of Presentation
      津
    • Year and Date
      2015-09-18
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Quantum Chemistry on Ratiometric Detection of Metal Ions for In-Vivo Imaging2015

    • Author(s)
      M. Sugimoto
    • Organizer
      5-th Asian Conference on Coordination Chemistry (ACCC5)
    • Place of Presentation
      Hong Kong
    • Year and Date
      2015-07-16
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Combined Use of Computational Chemistry and Chemoinformatics Methods For Chemical Discovery2015

    • Author(s)
      Manabu Sugimoto
    • Organizer
      11-th International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2015)
    • Place of Presentation
      Metropolitan Hotel, Athens, Greece
    • Year and Date
      2015-03-20 – 2015-03-23
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] π電子系物質の分子造形と機能に関する電子状態シミュレーション2015

    • Author(s)
      杉本 学
    • Organizer
      2回東北大学リーディング大学院研究会 「金属錯体の固体物性最前線 - 金属錯体と固体物性物理と生物物性の連携新 領域を目指して -」
    • Place of Presentation
      東北大学理学部
    • Year and Date
      2015-02-20 – 2015-02-22
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 電子状態計算を基盤とする分子探索システムの開発2014

    • Author(s)
      杉本 学
    • Organizer
      CBI学会2014年大会
    • Place of Presentation
      タワーホール船堀
    • Year and Date
      2014-10-28 – 2014-10-30
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 分子造形による機能設計の電子論:チオフェンオリゴマー2014

    • Author(s)
      杉本 学、李 少傑
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学東広島キャンパス
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] 電子状態計算を基盤とする機能分子インフォマティックスー計算化学による物質探索と発見をめざしてー2014

    • Author(s)
      杉本 学
    • Organizer
      第5回「光・電子材料科学における現状と展望」研究会
    • Place of Presentation
      香川大学工学部
    • Year and Date
      2014-07-11
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Book] マテリアルズ・インフォマティクスによる 材料開発と活用集2019

    • Author(s)
      杉本 学, 井手尾 俊宏, 田中 大佑生, 森川 郁美
    • Total Pages
      10
    • Publisher
      技術情報協会
    • ISBN
      9784861047329
    • Related Report
      2018 Annual Research Report
  • [Remarks]

    • URL

      http://www.chem.kumamoto-u.ac.jp/research/labo_03/

    • Related Report
      2016 Annual Research Report

URL: 

Published: 2014-11-20   Modified: 2020-03-30  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi