Rchr
J-GLOBAL ID：200901035136877514
Update date: Jan. 30, 2024
Tsuneda Takao
ツネダ タカオ | Tsuneda Takao
Affiliation and department：
Other affiliations (1)：
Homepage URL (1)：
https://sites.google.com/view/takaotsuneda/
Research field (1)：
Basic physical chemistry
Research keywords (17)：
Density Functional Theory
, Data Science
, Materials Science
, Quantum Chemistry
, Theoretical Chemistry
, 表面・界面
, 電子・エネルギー移動
, 励起分子素過程
, 化学反応
, 電子状態
, 分子構造
, Surface Science
, Electron transfer
, Photochemistry
, Chemical reaction
, Molecular dynamics
, Molecular structure
Research theme for competitive and other funds (18)：
- 2017 - 2020 Establishment of Long-range Corrected Density Functional Theory (LC-DFT)
- 2012 - 2016 Chemical reaction analysis theory based on orbital energies
- 2011 - 2016 New Progress of Density Functional Theory
- 2011 - 2013 Development of multiconfigurational electronic structure theory and simulation method for quasidegenerate systems in solution
- 2008 - 2010 Time-dependent Density Functional Theory for transfers between excited states
- 2008 - 2010 Time-dependent Density Functional Theory for Resonance states
- 2007 - 2008 Development of Time-dependent Density Functional Theory for Resonance state
- 2007 - 2008 Development of TDDFT for photochemical reaction analyses of complex electronic state systems
- 2005 - 2007 Mechanisms of Solid-Water Interfacial Reactions Involving Redox Reactions Studied by Laser Spectroscopy and Quantum Chemical Calculation
- 2002 - 2005 Simulation and Dynamics of Real Chemical Systems
- 2002 - 2004 Development of excited-state Molecular Dynamics theory of large molecules based on Density Functional Theory
- 2000 - 2002 Development of a new self-interaction correction for DFT and its high-speed calculation software
- 2001 - 2002 次世代分子理論の開発
- 1999 - 2001 Development of Molecular Theory for Molecular Design and Reaction Control
- 2001 - 大規模分子計算へ向けた密度汎関数理論の開発
- 2001 - Development of Density functional Theory for calculation of large molecules
- 1994 - 密度汎関数法の新しい交換相関汎関数の開発
- 1994 - Development of a new exchange-correlation functional in density functional theory
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Papers (97)：
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Takao Tsuneda, Tetsuya Taketsugu. Singlet fission initiating organic photosensitizations. Scientific Reports. 2024. 14. 1. 829-844
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Takao Tsuneda, Tetsuya Taketsugu. Roles of Singlet Fission in the Photosensitization of Silicon Phthalocyanine. Journal of Physical Chemistry Letters. 2023. 14. 11587-11596
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Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, Takao Tsuneda. Total and orbital density-based analyses of molecules revealing long-range interaction regions. Journal of Computational Chemistry. 2023. 44. 2391-2403
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Takao Tsuneda. Present and Future of quantum chemistry calculations. Chemistry & Education. 2023. 71. 5. 200-203
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Takao Tsuneda. Reconsideration of chemical indices in conceptual density functional theory. Theoretical Chemistry Accounts (Chattaraj Festschrift). 2023. 142. 26. 1-9
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MISC (12)：
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Suichi Ebisawa, Msatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, Tetsuya Taketsugu. Natural reaction orbitals. Chemrxiv. 2021
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Tsuneda Takao. 28pXH-3 Long-range corrected DFT in van der Waals calculations. Meeting abstracts of the Physical Society of Japan. 2013. 68. 1. 385-385
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Takao Tsuneda. A Multiconfigurational Density Functional Theory. INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009). 2012. 1504. 903-906
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Ryohei Kishi, Sean Bonness, Kyohei Yoneda, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoit Champagne, Edith Botek, Takao Tsuneda, Masayoshi Nakano. Long-Range-Corrected UDFT Study on Second Hyperpolarizabilities of Open-Shell Singlet Systems. INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009). 2012. 1504. 651-654
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Udagawa Taro. 23pTE-3 A new Colle-Salvetti-type correlation functional for electron-nucleus correlation. Meeting abstracts of the Physical Society of Japan. 2008. 63. 1. 271-271
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Books (10)：
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On the fly excited state molecular dynamics study based on spin flip TDDFT approach: photoisomerization of stilbene and stilbene derivatives
Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics (Jenny Stanford Publishing) 2022
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Chemistry Reference, Fundamentals, 6th Edition
Maruzen Publishing 2020
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Time-Dependent Density Functional Theory
Apple Academic Press 2018
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Density Functional Theory in Quantum Chemistry
Springer 2014
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Density Functional Theory for Complex Chemistry
Sankyo Shuppan 2014
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Lectures and oral presentations (69)：
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Molecular orbital recognition: A simple reaction electronic theory using data science
(Remote interactive lecture on the fundamentals of computational bioscience 2021)
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Present status and near future of quantum chemistry calculations
(Distance lecture of Kobe Univ. "Fundamentals of Computational Bioscience V" 2019)
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Reactive orbital energy theory and its progress
(The 2nd CSE workshop for young researchers 2019)
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Upgrade of reaction analyses by reactive orbital energy diagrams
(The 122th Catalysis Symposium 2018)
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Reaction analysis based on orbital energies: An advanced reaction orbital theory
(The International Summer workshop 2018 on First-Principles Electronic Structure Calculations in ISSP (ISS2018) 2018)
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Education (6)：
Professional career (1)：
- PhD(Engineering) (The University of Tokyo)
Work history (9)：
- 2019 - 現在 Kobe University Graduate School of Science, Technology, and Innovation Professor
- 2018 - 2019 National Institute for Materials Science Center for Green Research on Energy and Environmental Materials NIMS Research Fellow
- 2011 - 2019 RIKEN Guest Senior Research Associate
- 2011 - 2018 University of Yamanashi Fuel Cell Nanomaterials Center Professor
- 2009 - 2011 RIKEN Deputy Unit Leader
- 2004 - 2009 The University of Tokyo Graduate School of Engineering
- 1999 - 2004 University of Tokyo Graduate School of Engineering Assistant Professor
- 1998 - 1999 Japan Society for the Promotion of Science (Research at Cambridge Univ. in UK) Superlative Postdoctoral Fellow
- 1997 - 1998 The University of Tokyo Intelligent Modeling Laboratory (IML) Research Organization Postdoctoral Fellow
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Committee career (3)：
- 2009/01 - 2009/03 国際学会「The International Conference on ”Simulations and Dynamics for Nano and Biological Systems”」(東京大学) 実行委員
- 2004/10 - 2006/09 第13回「理論化学シンポジウム」(神奈川県葉山市) 実行委員
- 2003/07 - 2004/06 第20回「化学反応討論会」(東京大学) 実行委員
Awards (1)：
Association Membership(s) (3)：
分子科学会
, 日本化学会
, The Chemical Society of Japan
