Prof. Nakai will give a lecture on “Computational Chemistry for Realistic Models” at the Chemistry Seminar (online) of Ulsan Institute of Science and Technology (UNIST), Korea
DCDFTBMD, Huge-System Quantum Molecular Dynamics Program, is open to all user of RCCS
DCDFTBMD, Huge-System Quantum Molecular Dynamics Program, which has been developed in Nakai Research Group, has become open to all user of Research Center for Computational Science (RCCS) at Okazaki Research Facilities, National Institute of Natural Science (NINS).
Co-authored paper on “SARS-CoV-2 Main Protease” with Dr. Yoshifumi Fukunishi (AIST) was published in Chem. Phys. Lett.
Co-authored paper on “SARS-CoV-2 Main Protease” with Dr. Yoshifumi Fukunishi (AIST) was published in Chem. Phys. Lett.
“Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations”
J. Ono, U. Koshimizu, Y. Fukunishi, H. Nakai, Chem. Phys. Lett., 794, 139489 (2022).
Prof. Nakai has been appointed to the Editorial Advisory Board of J. Phys. Chem. A
Prof. Nakai has been appointed to the Editorial Advisory Board of J. Phys. Chem. A
Prof. Nakai, Dr. Nishimura, Dr. Seino and Dr. Ikabata will give lectures at Pacifichem2021
Prof. Nakai, Dr. Nishimura, Dr. Seino, and Dr. Ikabata will give lectures at Pacifichem2021.
Date: 2021/12/16～12/21
Place: Online
Contents
- ○Hiromi Nakai, Stacey Wetmore, Leo Radom, David Charles Sherrill, Peter Schwerdtfeger, Ming Wah Wong, Kwang S. Kim, Alejandro Toro-Labbe (Organiser (#198) Synergism).
- ○Hiromi Nakai, “Grid-to-grid type machine-learned quantum chemistry” (Invited Talk (#49) ML).
- ○Hiromi Nakai, “Recent developments in DCDFTBMD program” (Invited Talk (#204) Morokuma).
- ○Yoshifumi Nishimura, Takeshi Yoshikawa, Hiromi Nakai, “Recent developments in divide-and-conquer density functional tight-binding method” (Invited Talk (#206) QMD).
- ○Junji Seino, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai, “AI-assisted orbital-free density functional theory calculation” (Invited Talk (#48) AI).
- ○Yasuhiro Ikabata, Toni M. Maier, Junji Seino, Hiromi Nakai, “Picture-change-corrected relativistic density functional theory based on transformation of density operator and density matrix” (Contributed Talk (#214) ).
Dr. Uratani will give a lecture at the 7th Dynamic Exciton seminar
Dr. Uratani will give a lecture at the 7th Dynamic Exciton seminar.
Date: 2021/12/22
Place: Online
Contents
- Hiroki Uratani，”非断熱分子動力学シミュレーションによる動的エキシトン現象の解明に向けて”.
Cover image of the Award-Account paper on relativistic quantum chemistry was published in BCSJ
Cover image of the Award-Account paper on relativistic quantum chemistry was published in BCSJ.
“Development of linear-scaling relativistic quantum chemistry covering the periodic table”
H. Nakai, Bull. Chem. Soc. Jpn., 94 (6), 1664-1681 (2021). (Award Account)
Paper on proton transfer of bacteriorhodopsin was adopted as the cover image of JPCB.
Paper on proton transfer of bacteriorhodopsin was adopted as the over image of JPCB.
“Quantum-Mechanical Molecular Dynamics Simulations on Secondary Proton Transfer in Bacteriorhodopsin Using Realistic Models”
Hiromi Nakai, Toshiaki Takemura, Junichi Ono, and Yoshifumi Nishimura, J. Phys. Chem. B, 125, 10947-10963 (2021).
Prof. Nakai’s Award Account for the Chemical Society of Japan for Creative Work (2015) was published in BCSJ
Professor Nakai’s Award Account for the Chemical Society of Japan for Creative Work ”Linear-Scaling Relativistic Quantum Chemistry for Encompassing the Periodic Table” (2015) was published in BCSJ
“Development of linear-scaling relativistic quantum chemistry covering the periodic table”
H. Nakai, Bull. Chem. Soc. Jpn., 94 (6), 1664-1681 (2021). (Award Account)
Professor Nakai: It took me a long time to write, but I was able to write the content related to the academic award properly.
Many references (235 references) have been cited to clarify their position in related fields.
The content is a little technical, but I hope you read it.
Prof. Nakai gave a keynote talk at the 1st Industry-Academia Collaboration Symposium of JSTC
Prof. Nakai gave a keynote talk at the 1st Industry-Academia Collaboration Symposium of Japan Society of Theoretical Chemistry.