1. Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing. Takeshi Murakawa, Kazuo Kurihara, Mitsuo Shoji, Chie Shibazaki, Tomoko Sunami, Taro Tamada, Naomine Yano, Taro Yamada, Katsuhiro Kusaka, Mamoru Suzuki, Yasuteru Shigeta, Ryota Kuroki, Hideyuki Hayashi, Takato Yano, Katsuyuki Tanizawa, Motoyasu Adachi, Toshihide Okajima (2020)
2. UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi 746 (2020)
3. Reaction Mechanism of Monomeric Sarcosine Oxidase with N-Cyclopropylglycine Shoji, Mitsuo, Abe, Y, Boero, M, Shigeta, Y, Y., Nishida Physical Chemistry Chemical Physics (2020)
4. Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site. Yasuhiro Machida, Takeshi Murakawa, Akiko Sakai, Mitsuo Shoji, Yasuteru Shigeta, Hideyuki Hayashi 167 (4) 357 - 364 (2020)
5. Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state K. Miyagawa, H. Isobe, T. Kawakami, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi 734 136731 (2019)
6. Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: Implications into the proton transfer at the active site Machida, Yasuhiro, Murakawa, Takeshi, Sakai, Akiko, Shoji, Mitsuo, Shigeta, Yasuteru, Hayashi, Hideyuki Journal of biochemistry 167 (4) 357 - 364 (2019)
7. Domain-based local pair natural orbital CCSD (T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state Shoji, Mitsuo Chemical Physics Letters 732 136660 (2019)
8. Domain-based local pair natural orbital CCSD (T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II 庄司,光男 Molecular Physics (2019)
9. Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography Shoji, Mitsuo, Isobe, Hiroshi, Shen, Jian-Ren, Suga, Michihiro, Akita, Fusamichi, Miyagawa, Koichi, Shigeta, Yasuteru, Yamaguchi, Kizashi CHEMICAL PHYSICS LETTERS 730 416 - 425 (2019)
10. First-Principles Study of the Reaction Mechanism of CHO plus H on Graphene Surface Kayanuma Megumi, Shoji Mitsuo, Furuya Kenji, Kamiya Katsumasa, Aikawa Yuri, Umemura Masayuki, Shigeta Yasuteru JOURNAL OF PHYSICAL CHEMISTRY A 123 (26) 5633 - 5639 (2019)

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