Kitagawa Yasutaka

キタガワヤスタカ | Kitagawa Yasutaka

Affiliation and department：
Job title： Professor

Research field (4)： Functional solid-state chemistry , Biochemistry , Inorganic and coordination chemistry , Basic physical chemistry

Research keywords (7)： Coordination Chemistry , Theoretical Coordination Chemistry , Physical Chemistry , Theoretical Chemistry , Quantum Chemistry , 理論化学 , 量子化学

Research theme for competitive and other funds (26)：

2022 - 2026 In silico design of innovative functional materials bearing bistability based on d-pi electron hybrid systems
2021 - 2024 微量元素の化学研究を通した重元素の理解モデルケースの提供
2019 - 2022 Theoretical design of single molecule transistor using metal complexes with open-shell electronic states
2014 - 2019 Control of multiple spin exciton states by synergetic studies of theory and experiment
2015 - 2018 Deepening of biradical transition state calculation method and elucidation of reaction mechanism in real molecule systems

2014 - 2017 Theoretical design of molecular devices using metal complexes and theoretical prediction of their properties by quantum chemical calculations

2015 - 2017 ビラジカル遷移状態計算法の深化と実在分子における反応機構の解明

2012 - 2017 分子技術による単分子量子磁石を用いた量子分子スピントロニクスの創成

2014 - 2016 Theoretical design of molecular devices using metal complexes and theoretical prediction of their properties by quantum chemical calculations

2012 - 2014 量子化学計算に基づいた多核金属錯体による分子素子設計指針の構築と物性予測

2011 - 2014 Theoretical investigaiton for the generation of the properties by the control of spin and geometry of a small number atom containing cluster materials

2012 - 2013 量子化学計算に基づいた多核金属錯体による分子素子設計指針の構築と物性予測

2010 - 2011 量子化学計算による多核金属錯体の物性発現機構の解明と分子素子設計への展開

2009 - 2011 Theoretical studies of electronic structure, chemical reaction and function of multi-nuclear transition-metal complexes in biological systems

2007 - 2010 Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculations

2008 - 2009 貴金属クラスター触媒の原子レベル接合効果による協奏機能発現の理論的解明

2008 - 2009 擬縮重多電子系の理論展開と実在系の解明

2007 - 2009 First principle calculations for intraand inter-molecular interactions of polynuclear metal complexes and theoretical elucidation of mechanisms of their physical properties.

2006 - 2008 Theoretical studies of magnetic anisotropy and spin chirality

2007 - 2007 不均一系触媒の原子レベル接合構造制御と触媒機能の理論的解明

2007 - 2007 擬縮重多電子系の理論の深化と実在系への展開

2004 - 2006 一次元多核遷移金属錯体の構造・電子状態と物性発現に関する理論的研究

2002 - 2004 Theoretical studies on molecular magnetism and superconductivity with the generalized spin orbital(GSO)

2000 - 2003 dd及びdπ共役電子系の物性・機能発現に関する基礎理論の構築と物質設計への展開

2000 - 2002 dd及びdπ共役電子系の物性・機能発現に関する基礎理論の構築と物質設計への展開

Development of theories and analysis methods for strongly correlated lavge systems

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Papers (323)：

Wataru Yoshida, Hajime Miyamoto, Jinki Shoda, Hiroshi Matsui, Ryota Sugimori, Ryohei Kishi, Yasutaka Kitagawa. Theoretical study on open-shell electronic structures of through-bond/through-space hybrid conjugated ladder graphs. Chemical Physics Letters. 2024. 842. 141196-141196
Wataru Yoshida, Yasuteru Shigeta, Hiroshi Matsui, Hajime Miyamoto, Ryohei Kishi, Yasutaka Kitagawa. Theoretical Study on Molecular Charge Populations of One-Dimensional π-Stacked Multimers in Neutral and Electron Oxidation States. Bulletin of the Chemical Society of Japan. 2024
Katsumasa Sakoda, Sho Yamaguchi, Kazuki Honjo, Yasutaka Kitagawa, Takato Mitsudome, Tomoo Mizugaki. Reductive amination of carboxylic acids under H2 using a heterogeneous Pt-Mo catalyst. Green Chemistry. 2024
Naoka Amamizu, Mitsuhiro Nishida, Keisuke Sasaki, Ryohei Kishi, Yasutaka Kitagawa. Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model. Nanomaterials. 2023. 14. 1. 98-98
Jun Zhang, Wataru Kosaka, Qingxin Liu, Naoka Amamizu, Yasutaka Kitagawa, Hitoshi Miyasaka. CO₂-Sensitive Porous Magnet: Antiferromagnet Creation from a Paramagnetic Charge-Transfer Layered Metal-Organic Framework. Journal of the American Chemical Society. 2023

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MISC (169)：

林優太, 下山祥弘, HONG Dachao, 北河康隆, 北河康隆, 北河康隆, 北河康隆, 中野雅由, 中野雅由, 中野雅由, et al. Theoretical study on the effect of dispersion correction in 3,5-bis(2-pyridyl)pyrazolebridged binuclear iridium-copper complex with p-styrenesulfonate ligand. 日本化学会春季年会講演予稿集(Web). 2022. 102nd
Theoretical study on possibility of single-molecule transistor using open-shell electronic structure. 2021. 2021. 18. 41-43
Tada Kohei, Ozaki Hiroyuki, Fujimaru Koji, Kitagawa Yasutaka, Kawakami Takashi, Okumura Mitsutaka. Can we enhance diradical character using surface interactions?—A theoretical investigation using chemical indices. Abstract book of Annual Meeting of the Japan Society of Vacuum and Surface Science. 2021. 2021. 1Ca11R
山田泰之, 三原のぞみ, 森田健太郎, 高谷光, 北河康隆, 井川和宣, 友岡克彦, 田中健太郎. 超分子会合体形成反応を利用した窒素架橋鉄ポルフィリノイド二核錯体型エタン酸化触媒の活性化. ホスト-ゲスト・超分子化学シンポジウム講演要旨集. 2018. 16th
山田泰之, 三原のぞみ, 高谷光, 北河康隆, 青山慎, 井川和宣, 友岡克彦, 田中健太郎. 4重ロタキサン構造で連結した鉄ポルフィリン・鉄フタロシアニンヘテロ二量体を利用した電気化学的酸素還元反応. 電気化学会大会講演要旨集(CD-ROM). 2017. 84th

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Books (7)：

錯体化学 : 有機・無機複合体の分子科学
三共出版 2021 ISBN:9784782708002
Approximate Spin Projection for Broken-Symmetry Method and Its Application
IntechOpen 2018 ISBN:9781789233155
アトキンス物理化学(下)第10版
東京化学同人 2017 ISBN:9784807909087
アトキンス物理化学(上)第10版
東京化学同人 2017 ISBN:9784807909087
錯体化学選書10 金属錯体の量子・計算化学
三共出版 2014

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Lectures and oral presentations (31)：

A Quantum Chemical Approach to Magnetic Molecules and Its Application
(The 73rd Yamada Conference & IMR International Symposium 2022)
Approximately Spin-Projected Geometry Optimization Method for Spin-Polarized Molecular Systems-Spin Contamination Error of Broken-Symmetry Method and Its Correction-
(25th IUPAC Conference on Physical Organic Chemistry (ICPOC25) 2022)
Theoretical study on relationship between spin states and electron conductivities of extended metal atom chains
(Joint symposium of IX International conference "High-Spin Molecules and Molecular Magnets" and XIV Russian-Japanese workshop "Open Shell Compounds and Molecular Spin Devices” 2021)
開殻電子状態を利用した単分子トランジスタの可能性に関する理論研究
(電気学会光・量子デバイス研究会「革新的材料の創出とデバイス応用」 2021)
量子化学計算入門:量子化学計算の基礎と具体例の紹介
(応用物理学会関西支部 2021年度第1回講演会 2021)

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Works (1)：

新学術領域研究『配位プログラミング』A02班公募研究量子化学計算による多核金属錯体の物性発現機構の解明と分子素子設計への展開
2010 -

Education (2)：

1998 - 2003 Osaka University Graduate School of Science Department of Chemistry
1994 - 1998 Osaka University School of Science Department of Chemistry

Professional career (2)：

Master of Science
Ph.D (Docter of Science) (Osaka University)

Work history (9)：

2023/06 - 現在 Osaka University Graduate School of Engineering Science Department of Materials Engineering Science Division of Chemical Engineering Professor
2022/04 - 現在 Osaka University Innovative Catalysis Science DivisInstitute for Open and Transdisciplinary Research Initiatives (ICS-OTRI) Associate Professor
2021/04 - 現在 Osaka University Research Center for Solar Energy Chemistry (RCSEC), Graduate School of Engineering Science Associate Professor
2020/04 - 現在 Osaka University Center for Quantum Information and Quantum Biology (QIQB) Associate Professor
2016/04 - 現在 Osaka University Spintronics Research Network Division, Institute for Open and Transdisciplinary Research Initiatives (SRN-OTRI) Associate Professor

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Awards (7)：

2019/11 - International Symposium for Nano Science (ISNS2019) Best Oral Presentation Award
2015/07 - 大阪大学大阪大学総長奨励賞
2013/08 - 大阪大学大阪大学総長奨励賞
2011/08 - 大阪大学大阪大学功績賞研究部門
2010/03 - 英国王立化学会 PCCP and Faraday Discussion PCCP award

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Association Membership(s) (6)：

KINKI CHEMICAL SOCIETY, JAPAN , THE SOCIETY OF CHEMICAL ENGINEERS, JAPAN , 錯体化学会 , 分子科学会 , 日本化学会 , Japan Society of Theoretical Chemistry

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