Rchr
J-GLOBAL ID：200901077833421345
Update date: Mar. 09, 2026
Taketsugu Tetsuya
タケツグ テツヤ | Taketsugu Tetsuya
Affiliation and department：
Job title：
Professor
Other affiliations (1)：
Homepage URL (2)：
https://wwwchem.sci.hokudai.ac.jp/~qc/member/tetsuya-taketsugu/
,
https://wwwchem.sci.hokudai.ac.jp/~qc/en/member/tetsuya-taketsugu/
Research field (1)：
Basic physical chemistry
Research keywords (4)：
quantum chemistry
, Reaction Dynamics
, Computational Chemistry
, Theoretical Chemistry
Research theme for competitive and other funds (22)：
- 2016 - 2019 Theoretical study of reaction path bifurcation mapped on the global reaction route map
- 2015 - 2018 Nonadiabatic transition in photochemical reactions studied by time-resolved spectroscopy of molecular orbitals
- 2014 - 2017 Theoretical study on excited-state dynamics with plural factors
- 2011 - 2012 Ab initio simulation of matrix-isolation vibrational spectroscopy
- 2010 - 2012 A Theoretical Study on the catalytic activity of gold nanoparticles
- 2009 - 2011 Theoretical development of ab initio reaction dynamics approach and generalized program code
- 2008 - 2009 希ガスマトリックス効果を考慮した凝縮系振動スペクトルシミュレーションの理論開発
- 2006 - 2009 Ab initio Excited-State Reaction Dynamics and Its Applications to Photochemistry
- 2006 - 2008 Ab initio molecular dynamics simulation of dissociative recombination reaction of interstellar molecules
- 2005 - 2008 Asymmetric synthesis on the basis of conformation-control through cation-π interaction
- 2002 - 2003 水分子クラスターにおけるトンネル効果の理論的研究
- 2000 - 2001 内挿法によるabinitioポテンシャル曲面の生成とダイナミックスへの応用
- 1998 - 2000 Development of ab initio molecular orbital program for large-scale molecular systems
- 1998 - 1999 多原子分子反応におけるトンネル経路モデルの開発
- 1997 - 1998 Theoretical Study on the Photoreactions of Biological Compounds
- 1997 - 1997 固体表面での吸着反応に関する理論的研究
- 1996 - 1997 Time-dependent Approach in Theoretical Chemistry
- 1996 - 1996 多自由度トンネル反応の素過程と波束ダイナミックス
- 1996 - 1996 Pt表面でのNO吸着特性と直接分解反応に関する理論的研究
- 1996 - 1996 希土類錯体の電子状態や結合に関与するf-電子の役割りの理論的解明
- 励起状態の反応ダイナミクス
- Direct dynamics on electronic excited states
Show all
Papers (360)：
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Pinku Nath, Yuriko Ono, Yu Harabuchi, Yasunori Yamamoto, Satoshi Maeda, Tetsuya Taketsugu, Masaharu Yoshioka. ChemOntology: A Reusable Explicit Chemical Ontology-Based Method to Expedite Reaction Path Searches. ACS Catalysis. 2025
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Ryuto Kambara, Takuro Tsutsumi, Kenji Furuya, Tetsuya Taketsugu. Ground-and excited-state fragmentation dynamics of doubly ionized OCS: A theoretical study. The Journal of Chemical Physics. 2025. 163. 22
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Toranosuke Tomikawa, Kenichiro Saita, Yuriko Ono, Tomoko Akama, Mengfei Wang, Sunao Shoji, Masato Kobayashi, Koji Fushimi, Takayuki Nakanishi, Tetsuya Taketsugu, et al. Doublet Charge Transfer Emission of Cerium(III) Complexes with Strong Electron-Accepting Ligands. The Journal of Physical Chemistry Letters. 2025. 16. 49. 12655-12660
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Masatsugu Nishida, Kotaro Fujiwara, Tetsuya Taketsugu, Masato Kobayashi. Divide-And-Conquer Extended Tight-Binding Molecular Dynamics: A General-Purpose, Very Large-Scale Quantum Molecular Dynamics Method. Journal of Computational Chemistry. 2025. 46. 28
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Shiho Sakuma, Shunsaku Yasumura, Kenichiro Saita, Tetsuya Taketsugu, Masaru Ogura. Predicting Catalytic Activity for CH4 Combustion on Pd-exchanged Zeolite Catalysts Using Automated Reaction Route Mapping. J. Phys. Chem. C. 2025
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MISC (86)：
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Ryoichi Tanaka, Yuta Mizuno, Takuro Tsutsumi, Mikito Toda, Tetsuya Taketsugu, Tamiki Komatsuzaki. Low-Dimensional Projection of Reactive Islands in Chemical Reaction Dynamics Using a Supervised Dimensionality Reduction Method. arXiv. 2024
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小河原浩輝, 家田直弥, 中島孝平, 高倉栄男, 斉田謙一郎, KUMAR Sonu, KUMAR Sonu, 小林正人, 武次徹也, 武次徹也, et al. Development of X-ray Activatable Caged Compounds Using Azo Bond Cleavage. 日本薬学会年会要旨集(Web). 2024. 144th
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滝沢諒平, 富川虎乃輔, 板谷康佑, 中井拓真, ワン メンフィ, ワン メンフィ, 小林正人, 小林正人, 武次徹也, 武次徹也, et al. テトラキス型キラルEu(III)錯体のπ-4f電荷移動励起状態に基づくキラル光学特性. 配位化合物の光化学討論会講演要旨集. 2024. 35th
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福島知宏, 深澤元貴, WANG Ben, LYALIN Andrey, 武次徹也, 武次徹也, 村越敬. Thermodynamic and kinetic analyses of oxygen evolution reaction based on the machine-learning analysis and quantum chemical calculations. 電気化学会大会講演要旨集(Web). 2023. 90th
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富川虎乃輔, ワン メンフィ, 庄司淳, 赤間知子, 小林正人, 小林正人, 伏見公志, 中西貴之, 武次徹也, 武次徹也, et al. ヘキサフルオロアセチルアセトナートを有するセリウム錯体の電荷移動発光. 配位化合物の光化学討論会講演要旨集. 2023. 34th
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Books (18)：
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密度汎関数法による量子化学計算 (KS化学専門書)
2025 ISBN:4065396786
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ケモインフォマティクスにおけるデータ収集の最適化と解析手法
技術情報協会 2023
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計算化学
森北出版 2023 ISBN:9784627242333
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Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics
Jenny Stanford Publishing 2022 ISBN:9814968420
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Spectroscopy and computation of hydrogen-bonded systems
Wiley-VCH 2022 ISBN:3527349723
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Lectures and oral presentations (28)：
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Theoretical suggestion and experimental proof for functionalization of h-BN by gold as electrocatalysts for ORR and HER
(256th ACS National Meeting "Fundamental Understanding of Catalysis at Interface through Computational Approach" 2018)
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Reaction Path Concept in Quantum Chemistry and Dynamics Effects
(Geometry of Chemical Reaction Dynamics in Gas and Condensed Phases, TSRC workshop 2018)
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Dynamic Reaction Routes beyond the IRC network
(7th JCS SYMPOSIUM (Quantum chemistry, from methodology to applications in organic, inorganic, biochemistry and material sciences) 2018)
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理論と実験のインタープレイから生まれた新しい触媒:BN/Au
(ワークショップ「理論と実験の融合による高難度物質変換の反応機構解明にむけて」 2018)
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固有反応座標と動力学効果
(ワークショップ 「複合系の理論化学・計算化学:最近の研究状況と展望」 2018)
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Education (3)：
- - 1994 The University of Tokyo The Graduate School of Engineering
- - 1991 The University of Tokyo The Graduate School of Engineering
- - 1989 The University of Tokyo Faculty of Engineering Department of Synthetic Chemistry
Professional career (1)：
- Ph. D (The University of Tokyo)
Work history (4)：
- 2005/04 - 現在 Hokkaido University Faculty of Science, Department of Chemistry
- 1999/04 - 2005/03 Ochanomizu University Faculty of Science
- 1995/11 - 1999/03 The University of Tokyo The Graduate School of Engineering, Department of Applied Chemistry
- 1994 - 1995 アイオワ州立大学 博士研究員
Awards (3)：
- 2024/09 - Japan Society for Molecular Science The 15th Award of the Japan Society for Molecular Science Deepening the Understanding of Chemical Reaction Dynamics Based on the Concept of Reaction Pathways
- 2021/02 - Hokkaido University The Hokkaido University President’s Award for Excellence in Research and Education for AY2020
- 2019/03 - The Chemical Society of Japan The CSJ Award for Creative Work Ab Initio Elucidation of Electronically-Excited Reaction Processes and Dynamics
Association Membership(s) (4)：
理論化学会
, American Chemical Society
, 分子科学会
, 日本化学会
