KEIO RESEARCHERS INFORMATION SYSTEM

Other Affiliation 【 Display / hide 】

Other Affiliation 【 Display / hide 】

• 分子科学研究所, 准教授（クロスアポイントメント）

Career 【 Display / hide 】

Career 【 Display / hide 】

• 2009.04

  -

  2010.03

  慶應義塾大学, 大学院理工学研究科,  助教（有期・研究奨励）

• 2011.04

  -

  2015.03

  京都大学, 福井謙一記念研究センター, 福井センターフェロー

• 2015.04

  -

  2017.03

  近畿大学, 理工学部理学科化学コース, 助教

• 2015.12

  -

  2019.03

  JSTさきがけ, 研究員（兼任）

• 2017.04

  -

  2020.03

  奈良先端科学技術大学院大学, 研究推進機構（兼 端科学技術研究科・データ駆動型サイエンス創造センター) , 特任准教授

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Academic Background 【 Display / hide 】

Academic Background 【 Display / hide 】

• 2002.04

  -

  2006.03

  Keio University, 理工学部, 化学科

  University, Graduated, Other

• 2006.04

  -

  2008.03

  Keio University, 大学院 理工学研究科,  基礎理工学専攻 修士課程

  Graduate School, Completed, Master's course

• 2008.04

  -

  2011.03

  Keio University, 大学院 理工学研究科,  基礎理工学専攻 後期博士課程

  Graduate School, Completed, Doctoral course

Academic Degrees 【 Display / hide 】

Academic Degrees 【 Display / hide 】

• 博士（理学）, Keio University, Coursework, 2011.03

  Theoretical study on the f－f transition intensities of lanthanide trihalide systems

Research Areas 【 Display / hide 】

Research Areas 【 Display / hide 】

• Nanotechnology/Materials / Fundamental physical chemistry (理論化学・計算化学・情報化学)

Research Keywords 【 Display / hide 】

Research Keywords 【 Display / hide 】

• 量子化学計算

• マテリアルズ・インフォマティクス

• 反応経路自動探索

Research Themes 【 Display / hide 】

Research Themes 【 Display / hide 】

• 理論・計算・情報化学を駆使した機能性材料の理解と設計, 

  2020

  -

  Present

• 特徴量データベースの構築による機能性材料開発の加速, 

  2020

  -

  Present

Books 【 Display / hide 】

Books 【 Display / hide 】

• Topics in Organometallic Chemistry “New Directions in the Modeling of Organometallic Reactions”

  M. Hatanaka, T. Yoshimura, S. Maeda , Springer, 2021.11

  Scope: Artificial Force-Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions in "New Directions in the Modeling of Organometallic Reactions”,  Contact page： p.57-80

• マテリアルズ・インフォマティクスＱ＆Ａ集－解析実務と応用事例－

  茂本勇, 山本海, 畑中美穂, 船津公人, 一杉太郎 他, 情報機構, 2020.12

  Scope: 第7章 材料探索・材料開発・構造解析事例 問14：MIによる触媒材料関連の開発例とは？ / 第7章 材料探索・材料開発・構造解析事例 問28：発光材料設計へのMI応用法とは？

• 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～

  島津博基, 畑中美穂, 永田賢二,大場史康, 坂下竜一, 小澤哲也, 伊藤聡, 船津公人, 足立吉隆,松下外, 佐伯昭紀, 野田祐輔, 中山将伸, 奥野幸洋, 後潟敬介, 館山佳尚, 袖山慶太朗, 岩崎富生, 茂本勇, 林智広, 種石慶, 情報機構, 2018.03

  Scope: 第2章, 第1節,  Contact page： pp. 25-34

Papers 【 Display / hide 】

Papers 【 Display / hide 】

• An Approximate Method for Exploring Nonradiative Decay Pathways From Highly Excited States of Lanthanide Complexes: Application to Luminescent Cerium Complexes

  Ikuta S., Inagaki T., Hatanaka M.

  Journal of Computational Chemistry 47 ( 5 )  2026.02

  ISSN  01928651

  　View Summary

  The exploration of minimum energy crossing points (MEXs) between potential energy surfaces (PESs) is essential for understanding nonradiative decay mechanisms and plays a key role in the design of photofunctional materials. In lanthanide (Ln³⁺) complexes, however, the presence of open-shell 4f^N electrons leads to quasi-degenerate electronic states, making MEX searches particularly challenging. To describe the PESs of 4f-5d or charge-transfer excited states (i.e., 4f^N−1X excited states) of Ln³⁺ complexes, we propose a new approximation, the ion energy shift (IES) method. In this approach, the 4f^N−1X excited state is represented using density functional theory (DFT) with the large-core relativistic effective core potential (RECP) for Ln⁴⁺, which has a higher formal charge than the actual ion (Ln³⁺), and the PES is shifted to reproduce the target excitation energy. In this study, we validate the IES method against the multiconfigurational wavefunction results and apply it to elucidate the origin of the different excited-state lifetimes of hydrated Ce³⁺ complexes with and without coordination of a carboxylate ligand.

  • Access to Document (DOI)

• Comprehensive Molecular-Level Understanding of MgO Hydration through Computational Chemistry

  Inagaki T., Hatanaka M.

  Journal of Physical Chemistry C 130 ( 3 ) 1312 - 1326 2026.01

  ISSN  19327447

  　View Summary

  The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)<inf>2</inf>) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to Mg(OH)<inf>2</inf> nucleation and growth remains elusive due to its complex and multistep nature. Here, we elucidate the molecular process of MgO hydration based on structures of the MgO/water interface obtained by a combined computational chemistry approach of potential-scaling molecular dynamics simulations and first-principles calculations without any a priori assumptions about reaction pathways. The result shows that the Mg²⁺ dissolution follows the dissociative water adsorption. We find that this initial dissolution can proceed exothermically even from the defect-free surface with an average activation barrier of ∼12 kcal/mol. This exothermicity depends crucially on the stabilization of the resulting surface vacancy, achieved by proton adsorption onto neighboring surface oxygen atoms. Further Mg²⁺ dissolution then occurs in correlation with proton penetration into the solid. Moreover, we find that the Mg(OH)<inf>2</inf> nucleation and growth proceeds according to the dissolution–precipitation mechanism, rather than a solid-state reaction mechanism involving a direct topotactic transformation. In this process, Mg²⁺ ions migrate away from the surface and form amorphous Mg–OH chains as precursors for Mg(OH)<inf>2</inf> nucleation. We also demonstrate that sufficient water facilitates the formation of more ordered crystalline nuclei. This computational study provides a comprehensive molecular-level understanding of MgO hydration, representing a foundational step toward elucidating the mechanisms of this class of complex and multistep solid-surface chemical reactions.

  • Access to Document (DOI)

• Investigation on regulated copolymer composition in free-radical flow polymerization through tube length variation

  Nag A., Wakiuchi A., Takasuka S., Asano S., Hashizume R., Hatanaka M., Miyao T., Ohnishi Y., Matsubara T., Ando T., Sugawara T., Fujii M., Ajiro H.

  MRS Communications 15 ( 6 ) 1122 - 1128 2025.12

  ISSN  21596859

  　View Summary

  This study focuses on optimizing free-radical copolymerization in a flow system, emphasizing control over monomer composition—a key factor in industrial applications that require homogeneous products and high conversion. Tubes of varying lengths (2.5 m, 5 m, 7.5 m, 10 m) were used to investigate time-dependent variables under random polymerization conditions. Using a method previously shown to achieve precise 50:50 copolymer compositions with styrene and methyl methacrylate, the same was applied in flow conditions. While copolymer composition remained stable, monomer conversion rates varied with tube length and molecular weights were comparable, demonstrating the process’s industrial relevance and tunability.

  • Access to Document (DOI)

• Multi-objective Bayesian Optimization for Experimental Design in Copolymerization and Revealing Chemical Mechanism of Pareto Fronts

  Hiromu Yamada, Shogo Takasuka, Shunto Oikawa, Yosuke Harashima, Tomoaki Takayama, Aniruddha Nag, Araki Wakiuchi, Tsuyoshi Ando, Tetsunori Sugawara, Miho Hatanaka, Tomoyuki Miyao, Takamitsu Matsubara, Yu-ya Ohnishi, Hiroharu Ajiro, Mikiya Fujii

  ACS Applied Engineering Materials 3 ( 8 ) 2402 - 2415 2025.08

  ISSN  2771-9545

  • Access to Document (DOI)

• Mechanistic elucidation of enzymatic C-glycosylation: facilitation by proton transfer to UDP-glucose

  Terada D., Inagaki T., Hatanaka M.

  Rsc Advances 15 ( 35 ) 28592 - 28600 2025.08

  　View Summary

  C-Glycosyltransferases have garnered attention owing to their ability to synthesize C-glycosides with high conversion and selectivity in one-pot reactions. Their potential in rational enzyme engineering makes them valuable for the synthesis of diverse C-glycosides. However, the detailed reaction mechanism remains unclear. To address this, we investigated the C-glycosylation of phloretin catalyzed by the glycosyltransferase GgCGT in the presence of the coenzyme UDP-glucose. Using density functional theory (DFT) calculations on a cluster model, we identified the most favorable pathway for C-glycosylation. The reaction proceeds via an initial proton transfer from phloretin to UDP-glucose, followed by the nucleophilic attack of phloretin on the glucose moiety and subsequent dissociation of UDP in an S<inf>N</inf>2-like manner. The S<inf>N</inf>2 step yields a non-aromatic intermediate, which can be rapidly converted to C-glycoside even without an enzymatic environment. The key residue that facilitates the rate-determining S<inf>N</inf>2 step is His-27, which stabilizes phloretin via hydrogen bonding. Additionally, to clarify why alternative products such as O-glycosides are not formed, we also investigated the O-glycosylation pathway. Our calculations revealed that O-glycosylation was promoted by proton transfer from UDP-glucose, like C-glycosylation, but was suppressed by structural fixation due to hydrogen bonding among phloretin, glucose, and GgCGT.

  • Access to Document (DOI)

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Papers, etc., Registered in KOARA 【 Display / hide 】

Papers, etc., Registered in KOARA 【 Display / hide 】

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

  Hatanaka, Miho

  科学研究費補助金研究成果報告書 2021

• Research on catalyst design by transition state control for efficient chain walking

  Hatanaka, Miho

  科学研究費補助金研究成果報告書 2021

• Prediction of the catalytic ability based on the transition state database

  Hatanaka, Miho

  学事振興資金研究成果実績報告書 (慶應義塾大学)  2020

Reviews, Commentaries, etc. 【 Display / hide 】

Reviews, Commentaries, etc. 【 Display / hide 】

• The ONIOM Method and Its Applications

  L.W. Chung, W.M.C. Sameera, R. Ramozzi, A.J. Page, M. Hatanaka, G.P. Petrova, T.V. Harris, X. Li, Z. Ke, F. Liu, H. Li, L. Ding, K. Morokuma

  Chemical Reviews 115 ( 12 ) 5678 - 5796 2015.04

  Article, review, commentary, editorial, etc. (scientific journal), Joint Work

  • Access to Document (DOI)

• 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

  畑中 美穂

  CICSJ Bulletin 36 ( 1 ) 2 - 4 2018.07

  Article, review, commentary, editorial, etc. (scientific journal), Single Work

  • Access to Document (DOI)

• 人工力誘起反応法による化学反応経路の自動探索：有機合成化学への応用と展望

  前田理, 畑中美穂, 植松遼平, 武次徹也, 諸熊奎治

  有機合成化学協会誌 72 ( 5 ) 567 - 579 2014.05

  Article, review, commentary, editorial, etc. (scientific journal)

  • Access to Document (DOI)

• 特徴量のオープンデータベース化が加速する材料開発

  畑中美穂

  会報光触媒 (光機能材料研究会)   ( 75 ) 7 - 10 2024.09

  Article, review, commentary, editorial, etc. (scientific journal), Single Work,  ISSN  1345-5818

• 人工力誘起反応法を用いる触媒反応の理論的解析

  畑中美穂

  アンサンブル (分子シミュレーション学会)  25 ( 1 ) 41 - 45 2023.01

  Article, review, commentary, editorial, etc. (scientific journal), Single Work

  • Access to Document (DOI)

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Presentations 【 Display / hide 】

Presentations 【 Display / hide 】

• A descriptor database for metal-phosphorus complexes to evaluate the catalytic abilities using machine learning

  M. Hatanaka

  [International presentation]  The 8th Japan-Czech-Slovakia (JCS) International Symposium on Theoretical Chemistry (Sapporo) , 

  2024.06

  , 

  Oral presentation (invited, special)

• Excited states of cerium photocatalysts through a machine learning lens

  M. Hatanaka

  [International presentation]  The 5th conference of Theory and Applications of Computational Chemistry (TACC2023) (Sapporo) , 

  2023.09

  , 

  Oral presentation (invited, special)

• Phosphorescent Intensity of Cyclometalated Iridium(III) Complexes: A Combined DFT and Machine Learning Approach

  M. Hatanaka

  [International presentation]  The 31st International Conference on Photochemistry (ICP2023) (Sapporo) , 

  2023.06

  , 

  Oral presentation (invited, special)

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

  M. Hatanaka

  [International presentation]  The 3rd International Symposium on Hybrid Catalysis for Enabling Molecular Synthesis on Demand (Nagoya) , 

  2022.06

  , 

  Oral presentation (invited, special)

• Activation energy database for catalyst screening

  M. Hatanaka

  [International presentation]  5th China-Japan-Korea Workshop on Theoretical & Computational Chemistry (CJK-WTCC-V) ( (Online) , 

  2021.11

  , 

  Oral presentation (invited, special)

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Research Projects of Competitive Funds, etc. 【 Display / hide 】

Research Projects of Competitive Funds, etc. 【 Display / hide 】

• 金属錯体触媒データベースの構築による触媒開発の加速

  2024.04

  -

  2026.03

  学術変革領域研究(A) , Principal investigator

• 電解発生活性化学種の利用による新物質変換系の構築

  2023.04

  -

  2026.03

  基盤研究(A), Coinvestigator(s)

• データ駆動科学によるスマートスケーラブルケミストリーの確立

  2021.06

  -

  2024.03

  NEDO先導研究プログラム, Coinvestigator(s)

• フラーレンC60の赤外発光メカニズムと宇宙存在度

  2020.04

  -

  2024.03

  基盤研究(C), Coinvestigator(s)

• σおよびπ二重芳香族性および二重非局在系の創製と展開

  2018.04

  -

  2021.03

  基盤研究(A), Coinvestigator(s)

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Works 【 Display / hide 】

Works 【 Display / hide 】

• Copolymer Descriptor Database (CopDDB)

  2024.03

  -

  Present

  , 

  Database science

Awards 【 Display / hide 】

Awards 【 Display / hide 】

• ナイスステップな研究者2021

  2021, 文部科学省 科学技術・学術政策研究所（NISTEP）, 化学的性質を活かした近似計算方法の開発と応用－機能性材料の理解の深化と効率的設計を目指して－

• 第9回日本化学会女性化学者奨励賞

  2021, 日本化学会, 理論・計算化学による機能性希土類材料の機構解明と分子設計

  Type of Award： Award from Japanese society, conference, symposium, etc.

• 第12回分子科学会奨励賞

  2019, 分子科学会, 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

• 第11回PCCP Prize

  2017, 英国王立化学会, Theoretical Study on the Lanthanide Chemistry: Structural Fluctuation, Catalytic Ability, and Luminescence

• 第7回分子科学討論会(京都)2013 分子科学会優秀講演賞

  2013

  Type of Award： Award from Japanese society, conference, symposium, etc.

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Courses Taught 【 Display / hide 】

Courses Taught 【 Display / hide 】

• GRADUATE RESEARCH ON FUNDAMENTAL SCIENCE AND TECHNOLOGY 2

  2025

• GRADUATE RESEARCH ON FUNDAMENTAL SCIENCE AND TECHNOLOGY 1

  2025

• FRONTIER OF CHEMISTRY

  2025

• ELECTRONIC STRUCTURE THEORY (PHYSICAL CHEMISTRY 3)

  2025

• COMPUTATIONAL CHEMISTRY

  2025

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Courses Previously Taught 【 Display / hide 】

Courses Previously Taught 【 Display / hide 】

• マテリアル・インフォマティクス特論

  奈良先端科学技術大学院大学

  2018

  -

  2020

  , 

  Spring Semester, Postgraduate, Lecture, Within own ｆaculty, 12h

• Materials Informatics

  NAIST

  2018

  -

  2019

  , 

  Autumn Semester, Postgraduate, Lecture, Within own ｆaculty, 12h

• データサイエンスPBL II

  奈良先端科学技術大学院大学

  2018

  -

  2019

  , 

  Postgraduate, Seminar, Lecturer outside of Keio, 12h

• データサイエンスPBL I

  奈良先端科学技術大学院大学

  2018

  -

  2019

  , 

  Postgraduate, Seminar, Lecturer outside of Keio, 12h

• Data Science Ⅱ

  NAIST

  2018

  -

  2019

  , 

  Lecture, Lecturer outside of Keio, 1h

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Educational Activities and Special Notes 【 Display / hide 】

Educational Activities and Special Notes 【 Display / hide 】

• 基礎科学チュートリアル：すぐできるマテリアルズ・インフォマティクス －材料×機械学習の融合－の教材作成

  2023.10

  -

  2023.11

  , Development of Textbook and Teaching Material

  　View Details

  Pre-KEIO TECHNO-MALL 2023における機械学習に関する教材の作成
  https://github.com/hatanaka-lab/Getting_started_with_MI

Social Activities 【 Display / hide 】

Social Activities 【 Display / hide 】

• Girls Science Club 2023

  2023.08

Media Coverage 【 Display / hide 】

Media Coverage 【 Display / hide 】

• 三菱ケミカルなど、量子コンピュータを用いた光機能性物質向け計算法を開発

  マイナビニュース , 2023.02

• 「化学とAI融合」推進の処方箋　CSTI有識者議員懇で慶大の畑中准教授が提案

  科学新聞, 2022.07

• 慶応大学 人工光合成 量子化学とMIで挑む

  化学工業日報, 2021.05

• 炭化水素から有機分子　東大など 医薬品製造が安価に

  日経産業新聞, 2019.01

• ミクロな世界　スパコンで見る

  読売新聞（奈良版）, 2018.02

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Academic Activities 【 Display / hide 】

Academic Activities 【 Display / hide 】

• 第25回理論化学討論会実行委員会

  2023.05

• 第16回分子科学討論会2022横浜実行委員会

  2022.09

• シンポジウム「化学反応経路探索のニューフロンティア2022」世話人代表

  2022.09

• 34th Symposium on Chemical Kinetics and Dynamics（第34回化学反応討論会）実行委員

  2018.06

• 異分野融合ワークショップ「データ科学との融合による化学の新展開」主催

  2018.03

Memberships in Academic Societies 【 Display / hide 】

Memberships in Academic Societies 【 Display / hide 】

• 理論化学会, 

  2019.08

  -

  Present

• 日本希土類学会, 

  2018.02

  -

  Present

• 分子科学会, 

  2008.10

  -

  Present

• 日本化学会, 

  2007.12

  -

  Present

Committee Experiences 【 Display / hide 】

Committee Experiences 【 Display / hide 】

• 2023.05

  -

  Present

  文部科学省 量子科学技術委員会委員

• 2023.04

  -

  Present

  JST ACT-X「トランススケールな理解で切り拓く革新的マテリアル」領域アドバイザー

• 2023.03

  -

  Present

  日本化学会関東支部幹事

• 2022.03

  -

  Present

  NEDO「機能性化学品の連続精密生産プロセス技術の開発」プロジェクト技術推進委員

• 2021.10

  -

  Present

  理論化学会幹事

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