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庄司光男

Shoji, Mitsuo

計算科学研究センター , 教授
Center for Computational Sciences , Professor

http://www2.ccs.tsukuba.ac.jp/people/mshoji/

オープンアクセス版の論文は「つくばリポジトリ」で読むことができます。

1. Density functional theory insights into the formation mechanisms and reaction rates of Strecker aldehydes Shota Ishida; Koichi Miyagawa; Mitsuo Shoji
RSC ADVANCES 15: 46959 (2025) Semantic Scholar
2. Comparison of theoretical methods for calculating Strecker degradation Shota Ishida; Enlai Xie; Daichi Iwata; Koichi MiyagawaMitsuo Shoji
CHEMISTRY LETTERS 54: (2025) Semantic Scholar
3. Nature of Adsorption of Amino Acids and Precursors on Interstellar Amorphous Solid Water Natsuki, Watanabe; Yuta, Hori; Kazuki, Okazawa; Yasuteru, ShigetaMitsuo, Shoji
Monthly Notices of the Royal Astronomical Society 544: 3173 (2025) Semantic Scholar
4. Enantioselective interactions of aminonitrile dimers Natsuki Watanabe; Yu Komatsu; Koichi Miyagawa; Yuta Hori (+1 著者) Mitsuo Shoji
Physical Chemistry Chemical Physics 27: 340 (2025) Semantic Scholar
5. Investigating the Photolysis Mechanism of Propylene Oxide Using DFT and TD-DFT Manussada Ratanasak; Yuta Hori; Mitsuo Shoji; Yasuteru Shigeta
ACS OMEGA 10: 17777 (2025) Semantic Scholar
6. Quantum Mechanical Approaches to Strongly Correlated Electron Systems: Structure, Bonding, and Properties of Diradicals, Triradicals, and Polyradicals Satoru Yamada; Isamu Shigemoto; Takashi Kawakami; Hiroshi Isobe (+2 著者) Kizashi Yamaguchi
CHEMISTRY-SWITZERLAND 7: (2025) Semantic Scholar
7. Similarity between oxygen evolution in photosystem II and oxygen reduction in cytochrome c oxidase via proton coupled electron transfers. A unified view of the oxygenic life from four electron oxidation-reduction reactions Yamaguchi, Kizashi; Miyagawa, Koichi; Shoji, Mitsuo; Isobe, HiroshiKawakami, Takashi
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES Epub: 2133 (2024) Semantic Scholar
8. A machine learning potential construction based on radial distribution function sampling Natsuki Watanabe; Yuta Hori; Hiroki Sugisawa; Tomonori Ida (+1 著者) Yasuteru Shigeta
Journal of Computational Chemistry 45: 2949 (2024) Semantic Scholar
9. Calcium binding mechanism in TAT rhodopsin Sugimoto, Teppei; Miyagawa, Koichi; SHOJI, Mitsuo; Katayama, Kota (+1 著者) Kandori, Hideki
The Journal of Physical Chemistry Part B 128: 7102 (2024) Semantic Scholar
10. Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography Basudev Maity; Mitsuo Shoji; Fangjia Luo; Takanori Nakane (+19 著者) Takafumi Ueno
Nature Communications 15: (2024) Semantic Scholar
11. Water oxidation utilizing a ruthenium complex featuring a phenolic moiety inspired by the oxygen-evolving centre (OEC) of photosystem II Kumagai, Yugo; Takabe, Risa; Nakazono, Takashi; Shoji, Mitsuo (+4 著者) Wada, Tohru
SUSTAINABLE ENERGY & FUELS 8: 905 (2024) Semantic Scholar
12. A new small molecule DoNA binding to CAG repeat RNA Chen, Qingwen; Yamada, Takeshi; Miyagawa, Koichi; Murata, Asako (+1 著者) Nakatani, Kazuhiko
BIOORGANIC & MEDICINAL CHEMISTRY 98: 117580 (2024) Semantic Scholar
13. Theoretical elucidation of the structure, bonding, and reactivity of the CaMn₄O_x clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into th Yamaguchi, Kizashi; Miyagawa, Koichi; Shoji, Mitsuo; Kawakami, Takashi (+2 著者) Nakajima, Takahito
PHOTOSYNTHESIS RESEARCH Epub: 291 (2023)
14. The Nature of the Chemical Bonds of High-Valent Transition-Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl-Radical Character by the Classical to Quantum Computations Yamaguchi, Kizashi; Isobe, Hiroshi; Shoji, Mitsuo; Kawakami, TakashiMiyagawa, Koichi
MOLECULES 28: (2023) Semantic Scholar
15. Origin of Homochirality in Amino Acids Induced by Lyman-α Irradiation in the Early Stage of the Milky Way Sato, Akimasa; Shoji, Mitsuo; Watanabe, Natsuki; Boero, Mauro (+1 著者) Umemura, Masayuki
ASTROBIOLOGY 23: 1019 (2023) Semantic Scholar
16. Neutron Crystallography of a Semiquinone Radical Intermediate of Copper Amine Oxidase Reveals a Substrate-Assisted Conformational Change of the Peptidyl Quinone Cofactor Takeshi Murakawa; Kazuo Kurihara; Mitsuo Shoji; Naomine Yano (+7 著者) Toshihide Okajima
ACS Catalysis 13: 12403 (2023) Semantic Scholar
17. Enantioselective Amino Acid interactions in Solution Watanabe, Natsuki; Shoji, Mitsuo; Miyagawa, Koichi; Hori, Yuta (+2 著者) Shigeta, Yasuteru
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25: 15023 (2023) Semantic Scholar
18. Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids Mitsuo Shoji; Yuya Kitazawa; Akimasa Sato; Natsuki Watanabe (+2 著者) Masayuki Umemura
The Journal of Physical Chemistry Letters 14: 3243 (2023) Semantic Scholar
19. Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory Watanabe, Natsuki; Hori, Yuta; Shoji, Mitsuo; Boero, MauroShigeta, Yasuteru
CHIRALITY 35: 645 (2023) Semantic Scholar
20. Biological advantage of the arrangements of C-phycocyanin chromophores in phycobilisome from the electronic energy transfer viewpoint Mishima, Kenji; Shoji, Mitsuo; Umena, Yasufumi; Shigeta, Yasuteru
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 96: 381 (2023) Semantic Scholar

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5. フロンティア庄司, 光男
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6. ADVANCES IN QUANTUM CHEMISTRY, VOL 84 Yamaguchi, Kizashi; Miyagawa, Koichi; Isobe, Hiroshi; Shoji, Mitsuo; Kawakami, Takashi; Yamanaka, Shusuke
ELSEVIER ACADEMIC PRESS INC 2021年 (ISBN: 9780128238776)
7. 環境技術庄司,光男 (担当:分担執筆, 範囲:量子化学計算ビギナーズガイド)
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8. 量子化学計算ビギナーズガイド庄司光男
環境技術, 環境技術学会 2020年10月
9. Gaussian16で始める量子化学超入門庄司, 光男
Amazon Kindle direct publishing 2020年4月
10. フリーソフトで始める分子モデリング庄司, 光男
Amazon Kindle direct publishing 2020年4月

41. 光化学系II酸素発生中心における水分解反応機構についての理論解析庄司, 光男
第４６回生体分子科学討論会 2019年6月21日
42. A new algorithm searching stable molecular structures and reaction pathways by introducing repulsive interactions among walkers Shoji, Mitsuo
ICQC 2018 2019年6月20日
43. Spin States and O-O bond formation mechanisms in the Oxygen-Evolving Complex of Photosystem II Shoji, Mitsuo
AWEST2019 2019年6月17日招待有り
44. Water-Splitting Reactions in the Oxygen-Evolving Complex of Photosystem II Revealed by QM/MM calculations Shoji, Mitsuo
ICOPP2019 2019年5月22日招待有り
45. 光合成水分解反応の反応機構についての理論的探求 Shoji, Mitsuo
ミニシンポジウム『生命科学と物質科学の融合による新規エネルギー・物質変換技術の創造をめざして』 2019年5月18日招待有り
46. Glycine Formation Reactions via Non-Radical and Radical Processes in Interstellar Medium Shoji, Mitsuo
Life3E'2019 2019年3月26日
47. 光化学系II酸素発生中心におけるCaイオンの役割についてのQM/MM解析 Shoji, Mitsuo
第９９回日本化学会春季年会 2019年3月17日
48. Water Insertion Reactions of the Oxygen-Evolving Complex of Photosystem II Revealed by QM/MM Shoji, Mitsuo
Theoretical Chemistry Symposium 2019 (TCS2019) 2019年2月14日招待有り
49. A new approach for searching reaction pathways applicable to quantum mechanical calculations Shoji, Mitsuo
CCS–EPCC Joint Workshop 2018年12月4日招待有り
50. 銅含有アミン酸化酵素におけるセミキノンラジカル生成機構についての理論的解明 Shoji, Mitsuo
第32回分子シミュレーション討論会 2018年11月30日
51. Water insertion reactions in the oxygen-evolving complex of photosystem II revealed by QM/MM calculations Shoji, Mitsuo
ICPAC Langkawi 2018 2018年10月31日招待有り
52. QM/MM study on the O2 formation and O2 release mechanism in the oxygen-evolving complex of photosystem II Shoji, Mitsuo
the 56th Annual Meeting of The BioPhysical Society of Japan 2018年9月16日
53. QM/MM study on the S state transitions of the oxygen-evolving complex in photosystem II Shoji, Mitsuo
the 43rd International Conference on Coordination Chemistry (ICCC2018) 2018年8月3日招待有り
54. 分子構造および反応機構探索アルゴリズムの新展開 Shoji, Mitsuo
第18回日本蛋白質科学会年会 2018年6月26日
55. Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4OX (X=5, 6) cluster in the Kok cycle S-i (i=0-3) of oxygen evolving complex of photosystem II Yamaguchi, Kizashi; Yamanaka, Shusuke; Isobe, Hiroshi; Shoji, Mitsuo; Miyagawa, Kouichi; Nakajima, Takahito; Kawakami, Takashi; Okumura, Mitsutaka
1st European Congress on Photosynthesis Research (EPS) 2018年6月25日
56. A new approach for searching stable molecular structures by introducing repulsive interactions among walkers Shoji, Mitsuo
7thJCS 2018年5月21日
57. 分子構造探索および反応経路探索のための新手法(GLAS 法)の提唱 Shoji, Mitsuo
第２１回理論化学討論会 2018年5月16日
58. QM/MM study on the S4 -> S0 transition of the Oxygen-Evolving Complex in Photosystem II Shoji, Mitsuo
5th IWSES 2018年3月20日
59. 新規分子構造探索アルゴリズム(GLAS法)の提案庄司, 光男
日本生物物理学会東京支部会 2018年3月13日
60. QM/MM Studies of the Reaction Mechanisms of Metalloenzymes Kayanuma, Megumi; Shoji, Mitsuo; Shigeta, Yasuteru
International Congress on Pure & Applied Chemistry 2018 2018年3月7日招待有り