last modified：2025/05/08
Associate Professor HORI, Yuta
Faculty, Affiliation
Faculty of Transdisciplinary Sciences, Institute of Philosophy in Interdisciplinary Sciences
Associate Professor
College and School Educational Field
School of Smart Technology and Innovation, College of Transdisciplinary Sciences for Innovation
Laboratory
Hori Laboratory
Academic Background
【Academic background(Bachelor's Degree)】
Kanazawa University 201203
Career
University of Tsukuba Center for Computational Sciences Assistant Professor(2019/04-2025/03)
National Institute of Advanced Industrial Science and Technology Interdisciplinary Research Center for Catalytic Chemistry(2024/07-2025/03)
Kyushu University Institute for Materials Chemistry and Engineering(2018/04-2019/03)
Kyushu University Institute for Materials Chemistry and Engineering(2017/04-2018/03)
Year & Month of Birth
Academic Society
Japan Society for Molecular Science
THE CHEMICAL SOCIETY OF JAPAN
Japan Society of Theoretical Chemistry
THE BIOPHYSICAL SOCIETY OF JAPAN
Hydrogenomics alliance
THE PHYSICAL SOCIETY OF JAPAN
Award
○TRiSTAR (Top Runners in Strategy of Transborder Advanced Researches) Fellow(2024/07)
○TRiSTAR (Top Runners in Strategy of Transborder Advanced Researches) Fellow(2024/07)
○Best Poster Award 2022(2022/05)
○Best Poster Award 2022(2022/05)
○Best Poster Award 2022(2022/05)
○Best Poster Award 2022(2022/05)
Specialities
Basic chemistry、Functional solid state chemistry、Bio-related chemistry、Green/Environmental chemistry
Speciality Keywords
Theoretical Chemistry,Quantum Chemistry,Computational Chemistry
Research Themes
Books
- Hori, Yuta,Nishikawa, Koji,Shigeta, Yasuteru,Higuchi, Yoshiki Hydrogenomics: The Science of Fully Utilizing Hydrogen 共立出版 2023/04
- Hori, Yuta,Abe, Tsukasa Direct Hydroxylation of Methane: Interplay Between Theory and Experiment Springer 2020/10
- 堀, 優太,塩田, 淑仁,吉澤, 一成 高機能性金属錯体が拓く触媒科学:革新的分子変換反応の創出をめざして 2020/04
Papers
- Investigating the Photolysis Mechanism of Propylene Oxide Using DFT and TD-DFT Manussada Ratanasak,Yuta Hori,Mitsuo Shoji,Yasuteru Shigeta ACS Omega 10 17 17777 2025/05/06
- Evaluations of Highly Stable Derivatives of Polycyanated Tricyclic[10]annulene Anions as Efficient Halogen‐Free Electrolyte for Lithium‐ and Sodium‐Ion Batteries Mrinal Kanti Si,Yuta Hori,Yasuteru Shigeta ChemPhysChem 2025
- Enantioselective interactions of aminonitrile dimers Natsuki Watanabe,Yu Komatsu,Koichi Miyagawa,Yuta Hori,Yasuteru Shigeta,Mitsuo Shoji Physical Chemistry Chemical Physics 27 340 2024/11/26
- A machine learning potential construction based on radial distribution function sampling Natsuki Watanabe,Yuta Hori,Hiroki Sugisawa,Tomonori Ida,Mitsuo Shoji,Yasuteru Shigeta Journal of Computational Chemistry 45 32 2949 2024/09/03
- Development of an FeII Complex Exhibiting Intermolecular Proton Shifting Coupled Spin Transition Tianchi Ji,Shengqun Su,Shuqi Wu,Yuta Hori,Yasuteru Shigeta,Yubo Huang,Wenwei Zheng,Wenhuang Xu,Xiaopeng Zhang,Ryoji Kiyanagi,Koji Munakata,Takashi Ohhara,Takumi Nakanishi,Osamu Sato Angewandte Chemie International Edition 63 25 e202404843 2024/06/09
- Network Topology Diversification of Porous Organic Salts Hiroi Sei,Kouki Oka,Yuta Hori,Yasuteru Shigeta,Norimitsu Tohnai Chemical Science 15 8008 2024/05
- Cocrystalline Matrices for Hyperpolarization at Room Temperature Using Photoexcited Electrons Munehiro Inukai,Haruki Sato,Koichiro Miyanishi,Makoto Negoro,Akinori Kagawa,Yuta Hori,Yasuteru Shigeta,Takuya Kurihara,Koichi Nakamura Journal of the American Chemical Society 146 21 14539 2024/05
- Grinding-Induced Water Solubility Exhibited by Mechanochromic Luminescent Supramolecular Fibers Qiming Liu,Tianyue Zhang,Yuka Ikemoto,Yudai Shinozaki,Go Watanabe,Yuta Hori,Yasuteru Shigeta,Takemi Midorikawa,Koji Harano,Yoshimitsu Sagara Small 20 33 2400063 2024/03
- Predicting and analyzing organic reaction pathways by combining machine learning and reaction network approaches Tomonori Ida,Honoka Kojima,Yuta Hori Chemical Communications 59 83 12439 2023/10
- Development of an Iron(II) Complex Exhibiting Thermal- and Photoinduced Double Proton-Transfer-Coupled Spin Transition in a Short Hydrogen Bond Takumi Nakanishi,Yuta Hori,Yasuteru Shigeta,Hiroyasu Sato,Ryoji Kiyanagi,Koji Munakata,Takashi Ohhara,Atsushi Okazawa,Rintaro Shimada,Akira Sakamoto,Osamu Sato Journal of the American Chemical Society 145 35 19177 2023/08/25
- 1T/1H-SnS2 Sheets for Electrochemical CO2 Reduction to Formate Yusuke Kawabe,Yoshikazu Ito,Yuta Hori,Suresh Kukunuri,Fumiya Shiokawa,Tomohiko Nishiuchi,Samuel Jeong,Kosuke Katagiri,Zeyu Xi,Zhikai Li,Yasuteru Shigeta,Yasufumi Takahashi ACS Nano 17 12 11318 2023/06/05
- Determination of the Association between Mesotrione Sensitivity and Conformational Change of 4-Hydroxyphenylpyruvate Dioxygenase via Free-Energy Analyses Yohei Munei,Kowit Hengphasatporn,Yuta Hori,Ryuhei Harada,Yasuteru Shigeta Journal of agricultural and food chemistry 71 24 9528 2023/06
- Enantioselective Amino Acid interactions in Solution Natsuki Watanabe,Mitsuo Shoji,Koichi Miyagawa,Yuta Hori,Mauro Boero,Masayuki Umemura,Yasuteru Shigeta Physical Chemistry Chemical Physics 25 21 15023 2023/05/05
- Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement Takumi Nakanishi,Yuta Hori,Yasuteru Shigeta,Hiroyasu Sato,Shuqi Wu,Ryoji Kiyanagi,Koji Munakata,Takashi Ohhara,Osamu Sato Physical Chemistry Chemical Physics 25 17 12394 2023/04
- Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory Natsuki Watanabe,Yuta Hori,Mitsuo Shoji,Mauro Boero,Yasuteru Shigeta Chirality 35 9 645 2023/04/30
- Building and Evaluating Force Field Parameters around Transition Metal-including Active Site in 4-Hydroxyphenylpyruvate Dioxygenase (HPPD) Yohei Munei,Yuta Hori,Kowit Hengphasatporn,Ryuhei Harada,Yasuteru Shigeta Journal of Computer Chemistry, Japan 21 4 82 2023/03
- Deprotonation-Induced and Ion-Pairing-Modulated Diradical Properties of Partially Conjugated Pyrrole-Quinone Conjunction Shinya Sugiura,Takashi Kubo,Yohei Haketa,Yuta Hori,Yasuteru Shigeta,Hayato Sakai,Taku Hasobe,Hiromitsu Maeda Journal of the American Chemical Society 145 14 8122 2023/04/12
- Theoretical Characterization of the Electronic and Spin Structures for Iron–Sulfur Cubane in Reduced High-Potential Iron–Sulfur Proteins Using Density Functional Theory Yuta Hori,Ayaka Sato,Yasuteru Shigeta Journal of Computer Chemistry, Japan 21 4 77 2023/03
- Theoretical Investigation of Racemization of Amino Acid using Organic Catalysts Natsuki Watanabe,Mitsuo Shoji,Yuta Hori,Yasuteru Shigeta Journal of Computer Chemistry, Japan 21 4 80 2023/03
- Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron–Sulfur Proteins Investigated by the Density Functional Theory Approach Ayaka Sato,Yuta Hori,Yasuteru Shigeta Inorganic Chemistry 62 5 2040 2023/01
- New insights into the oxidation process from neutron and X-ray crystal structures of an O2-sensitive [NiFe]-hydrogenase Takeshi Hiromoto,Koji Nishikawa,Seiya Inoue,Hideaki Ogata,Yuta Hori,Katsuhiro Kusaka,Yu Hirano,Kazuo Kurihara,Yasuteru Shigeta,Taro Tamada,Yoshiki Higuchi Chemical Science 14 9306 2023
- Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space Yuta Hori,Honami Nakamura,Takahide Sakawa,Natsuki Watanabe,Megumi Kayanuma,Mitsuo Shoji,Masayuki Umemura,Yasuteru Shigeta Astrobiology 22 11 1330 2022/09
- Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses Mitsuo Shoji,Natsuki Watanabe,Yuta Hori,Kenji Furuya,Masayuki Umemura,Mauro Boero,Yasuteru Shigeta Astrobiology 22 9 1129 2022/09
- Effects of mechanical grinding on the phase behavior and anhydrous proton conductivity of imidazolium hydrogen succinate Shun Dekura,Yoshiya Sunairi,Kei Okamoto,Fumitaka Takeiri,Genki Kobayashi,Yuta Hori,Yasuteru Shigeta,Hatsumi Mori Solid State Ionics 372 115775 2021/12
- Proton Conduction Mechanism for Anhydrous Imidazolium Hydrogen Succinate Based on Local Structures and Molecular Dynamics Yuta Hori,Shun Dekura,Yoshiya Sunairi,Tomonori Ida,Motohiro Mizuno,Hatsumi Mori,Yasuteru Shigeta The Journal of Physical Chemistry Letters 12 22 5390 2021/06
- Proton conduction mechanism in proton-conducting PVPA-xIm composites investigated by theoretical approaches Yuta Hori,Toshiya Suetake,Tomonori Ida,Motohiro Mizuno,Yasuteru Shigeta Journal of Computer Chemistry, Japan 19 4 131 2021/02
- Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-imidazole Composites Investigated by Molecular Dynamics Simulations Yuta Hori,Toshiya Suetake,Yasuteru Shigeta,Tomonori Ida,Motohiro Mizuno Chemistry Letters 50 1 17 2020/10/03
- Three-step Spin State Transition and Hysteretic Proton Transfer in the Crystal of an Iron(II) Hydrazone Complex Takumi Nakanishi,Yuta Hori,Shuqi Wu,Hiroyasu Sato,Atsushi Okazawa,Norimichi Kojima,Yusuke Horie,Hajime Okajima,Akira Sakamoto,Yoshihito Shiota,Kazunari Yoshizawa,Osamu Sato Angewandte Chemie International Edition 59 35 14781 2020/08/17
- Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)–Imidazole Composite Investigated by Molecular Dynamics Yuta Hori,Toshiya Suetake,Yoshihito Shiota,Kazunari Yoshizawa,Yasuteru Shigeta,Tomonori Ida,Motohiro Mizuno ACS Applied Polymer Materials 2 4 1561 2020/04/10
- Redox behaviour of the beta-dihydroporphycene cobalt complex: study on the effect of hydrogenation of the ligand Koichi Hashimoto,Taro Koide,Toru Okawara,Hisashi Shimakoshi,Yuta Hori,Yoshihito Shiota,Kazunari Yoshizawa,Yoshio Hisaeda Dalton Transactions 48 3 872 2019/01
- Observation of Proton Transfer Coupled Spin Transition and Trapping of Photoinduced Metastable Proton Transfer State in an Fe(II) Complex Takumi Nakanishi,Yuta Hori,Hiroyasu Sato,Shu-Qi Wu,Atsushi Okazawa,Norimichi Kojima,Takashi Yamamoto,Yasuaki Einaga,Shinya Hayami,Yusuke Horie,Hajime Okajima,Akira Sakamoto,Yoshihito Shiota,Kazunari Yoshizawa,Osamu Sato Journal of the American Chemical Society 141 36 14384 2019/09/11
- Dual Catalytic Cycle of H2 and H2O Oxidations by A Half-Sandwich Iridium Complex: A Theoretical Study Kei Ikeda,Yuta Hori,Muhammad Haris Mahyuddin,Yoshihito Shiota,Aleksandar Staykov,Takahiro Matsumoto,Kazunari Yoshizawa,Seiji Ogo Inorganic Chemistry 58 11 7274 2019/06/03
- Local structures and electronic properties of In atoms in In-doped ZnO Yuta Hori,Yoshihito Shiota,Tomonori Ida,Kazunari Yoshizawa,Motohiro Mizuno Thin Solid Films 685 1 428 2019/09/01
- Revisiting Formic Acid Decomposition by a Graph-Theoretical Approach Tomonori Ida,Manami Nishida,Yuta Hori The Journal of Physical Chemistry A 123 44 9579 2019/11/07
- Cupric-superoxide complex that induces a catalytic aldol reaction-type C–C bond formation Tsukasa Abe,Yuta Hori,Yoshihito Shiota,Takehiro Ohta,Yuma Morimoto,Hideki Sugimoto,Takashi Ogura,Kazunari Yoshizawa,Shinobu Itoh Communications Chemistry 2 1 12 2019/02/01
- Mechanistic Insights into Methane Oxidation by Molecular Oxygen under Photoirradiation: Controlled Radical Chain Reactions Yuta Hori,Tsukasa Abe,Yoshihito Shiota,Kazunari Yoshizawa Bulletin of the Chemical Society of Japan 92 11 1840 2019/08/23
- Role of Amino-Acid Residues for Dioxygen Activation in the Second Coordination Sphere of the Dicopper Site of pMMO Mayuko Miyanishi,Tsukasa Abe,Yuta Hori,Yoshihito Shiota,Kazunari Yoshizawa Inorganic Chemistry 58 18 12280 2019/09/16
- Ground-State Copper(III) Stabilized by N-Confused/N-Linked Corroles: Synthesis, Characterization, and Redox Reactivity Yogesh Kumar Maurya,Katsuya Noda,Kazuhisa Yamasumi,Shigeki Mori,Tomoki Uchiyama,Kazutaka Kamitani,Tomoyasu Hirai,Kakeru Ninomiya,Maiko Nishibori,Yuta Hori,Yoshihito Shiota,Kazunari Yoshizawa,Masatoshi Ishida,Hiroyuki Furuta Journal of the American Chemical Society 140 22 6883 2018/06/06
- A novel approach to Bohmian mechanics using an uncompressed particle method Hiroki Sugisawa,Yuta Hori,Tomonori Ida,Motohiro Mizuno Physica E: Low-Dimensional Systems and Nanostructures 104 320 2018/10
- Construction of a Potential Energy Surface Based on a Diabatic Model for Proton Transfer in Molecular Pairs Yuta Hori,Tomonori Ida,Motohiro Mizuno Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics 179 2018/05/18
- Catalytic Performance of a Dicopper-Oxo Complex for Methane Hydroxylation Yuta Hori,Yoshihito Shiota,Tomokazu Tsuji,Masahito Kodera,Kazunari Yoshizawa Inorganic Chemistry 57 1 8 2018/01/02
- Local structure and hydrogen bond characteristics of imidazole molecules for proton conduction in acid and base proton-conducting composite materials Yuta Hori,Takuma Chikai,Tomonori Ida,Motohiro Mizuno Physical Chemistry Chemical Physics 20 15 10311 2018/03/15
- Potential energy construction in the diabatic picture for quantum mechanical rate constants of intermolecular proton transfer Yuta Hori,Tomonori Ida,Motohiro Mizuno Physical Chemistry Chemical Physics 19 25 16857 2017/07
- Optimization of the spin-component-scaled factor for electron propagator method Fang-Han Lim,Manami Nishida,Yuta Hori,Tomonori Ida,Motohiro Mizuno Chemical Physics Letters 678 159 2017/06/16
- Complete spin contamination-free MP2 method Manami Nishida,Fang-Han Lim,Yuta Hori,Tomonori Ida,Motohiro Mizuno Chemical Physics Letters 669 224 2017/02
- Simulation of molecular Auger spectra using a two-electron Dyson propagator Y. Hori,M. Nishida,F. H. Lim,T. Ida,M. Mizuno Journal of Electron Spectroscopy and Related Phenomena 207 60 2016/02
- A comparative theoretical study of the hydride transfer mechanisms during LiAlH4 and LiBH4 reductions Yuta Hori,Tomonori Ida,Motohiro Mizuno Computational and Theoretical Chemistry 1076 86 2016/01/15
Conference Presentations
- Theoretical Study of Local Structures and Molecular Motions in the Proton-Conduction Composite Material(conference：2nd International Symposium on Hydrogen Energy and Energy Technologies)(2019/12/12)
- 酸化型[NiFe]ヒドロゲナーゼ活性中心の電子状態計算(conference：量子生命科学会第3回大会)(2021/09/16)
- 酸化プロピレンホモキラリティー発生の理論的予測(conference：計算アストロバイオロジー2022)(2022/11/10)
- アミノ酸ホモキラリティ起源を紐解く結晶形成過程についての量子化学研究(conference：量子生命科学会第4回大会)(2022/05/26)
- Theoretical Study on the Active Site in Oxidized [NiFe]-Hydrogenase(conference：2nd International Symposium “Hydrogenomics”)(2022/05/16)
- Computational Approach to the Mechanism of Proton Conduction Materials(conference：2022 CCS-EPCC Workshop)(2022/03/30)
- Theoretical analysis for the geometrical and electronic structures of the active center of high-potential iron-sulfur protein(conference：日本化学会 第102春季年会(2022))(2022/03/23)
- Proton conduction mechanism for anhydrous imidazolium hydrogen succinate investigated by quantum chemical calculation(conference：The 102nd CSJ Annual Meeting (2022))(2022/03/23)
- Structural Transition Involving Molecular Dynamics and Anhydrous Proton Conductivity in ImidazoliumHydrogen Dicarboxylates(conference：The 2021 International Chemical Congress of Pacific Basin Societies (Pacifichem 2021))(2021/12/16)
- Theoretical analysis of proton conduction mechanism for anhydrous imidazolium hydrogen succinate(conference：The 15th Annual Meeting of Japan Society for Molecular Science)(2021/09/18)
- 酸化型[NiFe]ヒドロゲナーゼの活性中心についての理論的研究(conference：量子生命科学会 第二回大会)(2020/12/23)
- 透熱ポテンシャルを用いた分子間プロトン移動反応の理論的研究(conference：日本化学会第95春季年会)(2015/03/26)
- Chiral symmetry breaking for amino acid homochirality by dimerization(conference：Symposium on Next Generation Astrochemistry 2022)(2022/11/29)
- Thermally-induced Switching Between Three Isomers in a Proton Transfer Coupled Spin Transition Complex(conference：The 15th Annual Meeting of Japan Society for Molecular Science)(2021/09/18)
- 二種の銅オキソ活性種によるメタン活性化過程の理論的研究(conference：第51回酸化反応討論会)(2018/11/02)
- Catalytic Performance of a Dicopper-Oxo Complex for Methane Hydroxylation(conference：The 8th Tokyo Conference on Advanced Catalytic Science and Technology)(2018/08/06)
- Theoretical study for methane oxidation by dicopper complex(conference：16th International Congress of Quantum Chemistry)(2018/06/19)
- プロトン移動反応における透熱ポテンシャルと量子論的反応速度定数(conference：第10回分子科学討論会)(2016/09/13)
- Photo- and Thermally-induced Proton Transfer Coupled Spin Transition in Iron(II) Hydrazone Complexes(conference：The Material Research Meeting 2021 (MRM2021))(2021/12/13)
- Theoretical Analysis for Anisotropy of Proton Conduction in Imidazolium Hydrogen Succinate by First-Principles Calculations(conference：日本化学会 第103春季年会(2023))
- 化学反応ネットワークと機械学習による生成物および反応経路予測の可能性(conference：第45回ケモインフォマティクス討論会)(2022/11/18)
- イミダゾールを含む酸塩基複合体中の水素結合構造とプロトン伝導性の理論的解析(conference：第11回分子科学討論会)(2017/09/15)
- Local structures and molecular dynamics in the proton-conducting imidazolium hydrogen succinate(conference：The 2021 International Chemical Congress of Pacific Basin Societies (Pacifichem 2021))(2021/12/16)
- Chemical reactions and solid state physics involving hydrogen transfer: A theoretical study for proton conduction and the mechanism of methane hydroxylation(conference：機能物性セミナー)(2019/05/22)
- 密度汎関数法を用いた均一系触媒の反応機構解析：金属錯体の電子状態とその反応性(conference：特別講演会)(2018/02/09)
- Electronic structure of iron-sulfur clusters and their influence from surrounding amino acids in high-potential iron-sulfur proteins(conference：The 16th Annual Meeting of Japan Society for Molecular Science (2022))(2022/09/19)
- heoretical prediction into a possibility of the formation of propylene oxide homochirality(conference：Symposium on Next Generation Astrochemistry 2022)(2022/11/29)
- 有機分子触媒を用いたアミノ酸ラセミ化反応の理論的研究(conference：日本コンピュータ化学会2022年秋季年会)(2022/11/25)
- Hydrogen bond structures and dynamics in proton-conducting imidazolium hydrogen succinate(conference：24th International Conference On Horizons In Hydrogen Bond Research (HBond2022))(2022/09/12)
- Theoretical study of chiral amplification steps of meteoritic amino acids(conference：The 15th Annual Meeting of Japan Society for Molecular Science)(2021/09/18)
- イリジウム錯体のH-H結合開裂とO-O結合形成に関する理論的研究(conference：第22回理論化学討論会)(2019/05/27)
- 分子動力学計算に基づくシロイヌナズナおよびエンバクHPPD-メソトリオン複合体の結合挙動解析(conference：日本コンピュータ化学会2022年秋季年会)(2022/11/25)
- 高電位鉄硫黄タンパク質の電子状態と周辺アミノ酸からの影響(conference：日本コンピュータ化学会2022年秋季年会)(2022/11/25)
- PVPA-xIm複合体中の局所構造と分子ダイナミクス(conference：第33回分子シミュレーション討論会)(2019/12/09)
- 高電位鉄硫黄タンパク質のクラスター周辺の構造が及ぼす影響と電子状態についての理論的解析(conference：物性研短期研究会、理論タンパク質物性科学の最前線：理論と実験との密な協働)(2022/07/26)
- Local structures and molecular dynamics in the anhydrous proton-conducting PVPA-Im composite(conference：The Material Research Meeting 2021 (MRM2021))(2021/12/13)
- 酸化型[Ni-Fe]ヒドロゲナーゼの活性中心についての理論的研究(conference：物性研短期研究会、理論タンパク質物性科学の最前線：理論と実験との密な協働)(2022/07/26)
- 結晶成長によるアミノ酸キラル増幅に関する理論的研究(conference：日本コンピュータ化学会2021年秋季年会)(2021/11/02)
- 高電位鉄硫黄タンパク質の鉄硫黄クラスター周辺の構造と電子状態についての理論的解析(conference：量子生命科学会第4回大会)(2022/05/26)
- Elucidation of the BioHydrogen Function Mechanism by Computational Chemistry(conference：第32回日本MRS年次大会)(2022/12/05)
- 酸化プロピレンホモキラリティー発生の理論的予測(conference：第32回日本MRS年次大会)(2022/12/05)
- Computational Chemical Approaches to the Microscopic Mechanism of Anhydrous Proton Conduction Materials(conference：Asia Pacific Conference of Theoretical and Computational Chemistry APATCC-10)(2023/02/19)
- Reaction mechanism of oxygen and C–H bond activation processes by a dicopper complex(conference：第12回分子科学討論会)(2018/09/12)
- 水素機能性物質・タンパク質のための計算化学によるアプローチ(conference：ハイドロジェノミクス第9回若手育成スクール)(2022/09/26)
- Theoretical analysis of proton conduction mechanism for organic crystal investigated by quantum chemical calculation(conference：第15回 物性科学領域横断研究会 (領域合同研究会))(2021/11/26)
- Theoretical analysis of the geometrical and electronic structures of the [4Fe-4S] active center of high-potential iron-sulfur proteins(conference：The 22nd Annual Meeting of Protein Science Society of Japan (PSSJ2022))(2022/06/07)
- Structural Transition Involving Molecular Dynamics and Anhydrous Proton Conductivity in Imidazolium Hydrogen Dicarboxylates(conference：The 2021 International Chemical Congress of Pacific Basin Societies (Pacifichem 2021))(2021/12/16)
- Local Structures and Molecular Motions in Proton-Conducting PVPA-xIm Composites Investigated by Molecular Dynamics Simulations(conference：The 101st CSJ Annual Meeting)(2021/03/19)
- Theoretical characterization of the active site and its formation pathway in oxidized [NiFe]-hydrogenase(conference：The 60th Annual Meeting of the Biophysical Society of Japan)(2022/09/28)
- イミダゾールを含む酸塩基複合体中の水素結合構造と分子運動性の理論的解析およびプロトン伝導機構の考察(conference：第13回分子科学討論会)(2019/09/17)
- 酸化型[NiFe]ヒドロゲナーゼの生成過程と活性中心の構造についての理論的研究(conference：第24回理論化学討論会)(2022/05/17)
- 二核銅錯体の酸素活性種生成過程とメタン活性化過程の理論的研究(conference：第46回生体分子科学討論会)(2019/06/21)
- 銅-酸素錯体によるカルボニル化合物の触媒的C-C結合形成反応の機構解析(conference：第22回理論化学討論会)(2019/05/27)
- ギ酸分解の化学反応ネットワーク(conference：第22回理論化学討論会)(2019/05/27)
- メタン水酸化における銅二核オキソ錯体による触媒性能に関する理論的予測(conference：日本化学会第98春季年会)(2018/03/20)
- 分子動力学法を用いた有機酸複合体中イミダゾールの分子運動解析(conference：第22回理論化学討論会)(2019/05/27)
- プロトン伝導性PVPA-xIm複合体の分子ダイナミクス(conference：日本コンピュータ化学会2020年秋季年会)(2020/11/06)
- 星間空間におけるホモキラリティー発生の理論的研究(conference：第17回分子科学討論会)
- 計算化学を用いた酵素触媒反応と物性解析(conference：日本曹達株式会社講演会)
- 酸化型[NiFe]ヒドロゲナーゼの生成過程と活性中心の構造についての理論解析(conference：量子生命科学会第5回大会)
- Theoretical analysis of the electronic and geometrical structures of the active center of a high-potential iron-sulfur protein and its influence from surrounding amino acids(conference：The 5th conference of Theory and Applications of Computational Chemistry (TACC2023))
- 高電位鉄硫黄タンパク質の活性中心の電子状態及び構造と周囲のアミノ酸からの影響の理論解析(conference：量子生命科学会第5回大会)
- Characterization of the electronic and geometrical structures and the formation pathway in oxidized [NiFe]-hydrogenase(conference：17th International Congress of Quantum Chemistry)
- Theoretical Analysis of Structure, Electronic State, and Function of Metalloproteins by Computational Approach(conference：凝縮系の理論化学)
- 機械学習ポテンシャルのための動径分布関数を用いた効率的データサンプリング法(conference：第26回理論化学討論会)
- SOD1のCYS酸化に伴う構造変化の理論的研究(conference：日本コンピュータ化学会2023年)
- 無水プロトン伝導物質の設計に向けた計算化学による伝導機構の理論解析(conference：マテリアル・計測ハイブリッド研究センター若手フォーラム)
- 還元型高電位鉄硫黄タンパク質の鉄硫黄クラスターの電子状態と周囲のアミノ酸が与える影響(conference：第25回理論化学討論会)
- 星間分子のプロトン移動における量子効果(conference：第47回ケモインフォマティクス討論会)(2024/12/17)
- Theoretical study for the active site in oxidized [NiFe]-hydrogenase(conference：The 5th conference of Theory and Applications of Computational Chemistry (TACC2023))
- Theoretical analysis of proton transfer and molecular motion in proton-conducting molecular crystals using first-principle calculations(conference：日本化学会 第104春季年会(2024))
- 無水プロトン伝導物質中のプロトン伝導機構解明に向けた計算化学アプローチ(conference：三菱ケミカルグループ講演会)
- コンピュータ上でタンパク質や生体分子を操る(conference：2024年度 一般公開：スーパーコンピュータ「Cygnus」を見に行こう！)
- Theoretical investigation into the electronic and geometrical structures for the oxidation tolerance of [NiFe]-hydrogenases(conference：第61回日本生物物理学会年会)
- Computational Approach to the Active Site in Metal-Containing Protein for Hydrogen(conference：2023 CCS-EPCC Workshop)
- 実験との連携による計算化学の生体・物質系へのアプローチ(conference：次世代若手研究者による応用計算・理論化学研究会2023)
- 実験との連携による酵素触媒反応の機構解析と理論設計(conference：化学反応経路探索のニューフロンティア2023)
- Theoretical analysis of proton transfer and molecular motion in proton-conducting molecular crystals using first-principle calculations(conference：The 104th CSJ Annual Meeting (2024))
- Thioester hydrolysis under mild conditions using 2-mercaptophenylboronic acid(conference：The 61st Japanese Peptide Symposium)
- 分子クラスターを学習データに用いた機械学習ポテンシャルの凝縮系への適用(conference：第47回ケモインフォマティクス討論会)(2024/12/17)
- 物性予測における効率的な転移学習法の開発(conference：第47回ケモインフォマティクス討論会)(2024/12/17)
Others
Arts and Fieldwork
Patent
Theme to the desired joint research
Grant-in-Aid for Scientific Research
○Grant-in-Aid for Early-Career Scientists「Amino acid homochirality formation mechanism based on elementary processes in gas and solid phases」(2024-2026)
○Grant-in-Aid for Transformative Research Areas (A)「Quantum Chemical Exploration of the Formation Process of Homochiral Amino Acids in Outer Space」(2021-2022)
○Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)「Theoretical development of biohydrogenomics based on hydrogen activation and transport」(2021-2022)
○Grant-in-Aid for Early-Career Scientists「Elucidation of proton conduction mechanism in acid-base complexes investigated by theoretical calculations」(2019-2021)
○Grant-in-Aid for Research Activity Start-up「Development of theoretical analysis method for proton coupled electron transfer reaction」(2017-2018)