Mori Hirotoshi

モリヒロトシ | Mori Hirotoshi

Affiliation and department：
Job title： Professor
Homepage URL (1)： https://sites.google.com/g.chuo-u.ac.jp/theochem/

Research field (2)： Computational science , Basic physical chemistry

Research keywords (4)： Materials Informatics , statistical thermodynamics , Molecular Dynamics , Quantum Chemistry

Research theme for competitive and other funds (24)：

2022 - 2030 LNG 未利用冷熱を活用した CO2 分離回収技術開発・実証
2021 - 2024 First-Principles Statistical Thermodynamics and Materials Informatics Considering Weak Interactions: Exploring Gas Separability of Deep Eutectic Solvents
2018 - 2023 浸透圧調整物質の溶液化学:第一原理有効フラグメントポテンシャルー分子動力学計算によるアプローチ
2020 - 2022 熱活性遅延蛍光を利用したカスケード発光分子の理論設計
2016 - 2020 Cooperation of molecular simulation and machine learning for exploring novel functional materials realized with specific mixing rates

2016 - 2020 Cooperation of molecular simulation and machine learning for exploring novel functional materials realized with specific mixing rates

2020 - ヘモグロビンナノ粒子からなる人工酸素運搬体の開発

2016 - 2019 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

2016 - 2019 Development of ab initio effective fragment potential for predicting thermodynamic properties of ionic liquids

2016 - 2019 Theoretical studies on the interaction between actinide species and biomolecules

2014 - 2019 Soft pi-figuration system toward ferroelectric and ferroelastic functions

2016 - 2017 Ionic Liquids' Design for Fixing CO2 gas by means of ab initio molecular dynamics calculation and machine learning

2017 - 水素吸蔵性合金ナノ粒子内の有効空隙最大化を目指した第一原理的水素吸蔵空間可視化法の開発とその応用

2015 - 2016 Innovative design for functional materials by relativistic electronic theory

2015 - 2016 Theoretical Design of Organic Laser Materials by means of Quantum Chemical Calculation and Materials Informatics

2015 - 2016 劣化耐性をもつ白色有機EL材料開発のための励起状態分子間相互作用の理論的制御指針の探索

2013 - 2015 Theoretical exploration of rare metal extractant taking into account molecular fluctuation effect

2012 - 2013 Theoretical design of rare metal extractants: Microsolvation theory based on ab initio molecular dynamics simulation

2010 - 2013 Theoretical design of actinide chelating compounds by means of relativistic model potential methods

2010 - 2012 New Frontier on Rare-metal Solvation Chemistry: Development of ab initio Open-shell Molecular Dynamics Method and its Application

2008 - 2010 Development of relativistic model core potentials for lanthanide elements and their applications to lanthanide complex chemistry

2008 - 2010 Development of Quantum Chemical Calculation System for Bio-Molecular System by means of Fragment Molecular Orbital Method

2006 - 2008 New Development of an Optically -Durable Molecular Memory by the Use of Theoretical Design for Proton-Electron Coupled Sy stem

2005 - 2007 Theoretical Design of Molecular Switching System using Proton-Electron Interaction

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Papers (82)：

Shiori Watabe, Nahoko Kuroki, Hirotoshi Mori. COSMO-RS Exploration of Highly CO2-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species. ACS Omega. 2023. 8. 16. 14478-14483
Nahoko Kuroki, Yuki Suzuki, Daisuke Kodama, Firoz Alam Chowdhury, Hidetaka Yamada, Hirotoshi Mori. Machine Learning-Boosted Design of Ionic Liquids for CO2 Absorption and Experimental Verification. The Journal of Physical Chemistry B. 2023. 127. 9. 2022-2027
Nahoko Kuroki, Yuji Mochizuki, Hirotoshi Mori. Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions. J. Chem. Educ. 2023. 100. 2. 647-654
Fabian Weber, Hirotoshi Mori. On donor-acceptor-bridging intramolecular hydrogen bonds in NIR-TADF molecules. RSC Advances. 2023. 13. 3942-3946
Nahoko Kuroki, Yukina Uchino, Tamon Funakura, Hirotoshi Mori. Electronic fluctuation difference between trimethylamine N-oxide and tert-butyl alcohol in water. Sci. Rep. 2022. 12. 19417

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MISC (11)：

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Books (4)：

Elementary「118 元素全百科」
ニュートンプレス 2021
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-
情報機構 2020
Chapter X: Recent advances in fragment molecular orbital-based molecular dynamics (FMO-MD) simulation in Molecular Dynamics / Book 1
InTech 2012 ISBN:9789535104438
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
フロンティア出版 2011 ISBN:9784902410228

Education (3)：

2003 - 2005 Kyushu University Interdisciplinary Graduate School of Engineering Sciences Department of Applied Science for Electronics and Materials
2001 - 2003 Kyushu University Graduate School of Science Department of Chemistry
1997 - 2001 Kyushu University School of Science Department of Chemistry

Professional career (4)：

修士(理学) (九州大学)
M. Sci. (Kyushu University)
博士(工学) (九州大学)
Dr. Eng. (Kyushu University)

Work history (13)：

2019/04 - 現在 Chuo University "Department of Applied Chemistry, Faculty of Science and Engineering" Professor
2020/04 - 2022/03 "National Institute of Natural Science, Institute for Molecular Science" "Department of Theoretical and Computational Molecular Science, Division of Theoretical and Computational Molecular Science" Visiting Professor
2016/10 - 2020/03 JST PRESTO (Sakigake) Research Field of "Advanced materials informatics through comprehensive integration among theoretical, experimental, computational and data-centric sciences" Project Researcher
2015/04/01 - 2019/03/31 Ochanomizu University Faculty of Core Research Natural Science Division Associate Professor
2011/09/21 - 2019/03/31 Chuo University "Department of Applied Chemistry, Faculty of Science and Engineering" part-time lecturer

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Committee career (11)：

2020/04/01 - National Institute of Natural Science (NINS) Research Center for Computational Science organizing committee
2020/04/01 - Japan Association for Chemical Innovation Technical Advisor
2020/04/01 - 自然科学研究機構計算科学研究センター運営委員
2020/04/01 - 公益社団法人新化学技術推進協会技術顧問
2009/04/01 - 2017/03/31 量子化学データベース研究会委員

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Awards (18)：

2021/12 - The 44th Chemoinformatics Conference, Japan Best Presentation Award
2021/03 - Society of Chemical Engineers of Japan: The 23rd Student Presentation Meeting Excellence Award Evaluation of excess enthalpy of ionic liquids and nonaqueous solvents in mixtures based on quantum chemistry and statistical thermodynamics
2019/03/02 - "The Society of Chemical Engineers, Japan" Best Presentation Award 電子状態インフォマティクスの手法による沸点・融点の推算
2018/11/21 - The 7th Asia-Oceania Conference on Green and Sustainable Chemistry (AOC7-GSC) GREEN Chemistry Poster Prize Singapore
2018/10/18 - 伊藤科学振興会伊藤科学振興会研究賞 Japan

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Association Membership(s) (6)：

The Pharmaceutical Society of Japan , Japan Society of Coordination Chemistry , The Society of Chemical Engineers, Japan , Japan Society for Molecular Science , American Chemical Society , The Chemical Society of Japan

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