5 Undergraduate students joined Nakai’s Research Group at the beginning of 2022 academic year.
5 master’s students left Nakai’s Research Group at the end of 2021 academic year.
5 master’s students left Nakai’s Research Group at the end of 2021 academic year.
Uika KOSHIMIZU (B4) received the Graduation Thesis Presentation Award
Uika KOSHIMIZU (B4) received the Graduation Thesis Presentation Award for honoring one.
Prof. Nakai will give a lecture at Computational Materials Science Seminar
The Computational Materials Science Seminar (Chemical Materials 1st Series) will be held online from May 11th to June 23rd, 2022, sponsored by Kagami Memorial Research Institute for Materials Science and Technology of Waseda University.
Four lecturers including Prof. Nakai, Dr. Tateyama, Prof. Okazaki, and Associate Prof. Seino will share lectures on quantum chemistry calculation, first-principles calculation, molecular dynamics calculation, and materials informatics, respectively.
Tomoya TAKANASHI (M2) received the Sekine Yoshiro Award for honoring Master’s thesis
Tomoya TAKANASHI (M2) received the 2021 Sekine Yoshiro Award for honoring Master’s thesis.
Prof. Nakai will give a lecture at the Chemistry Seminar (online) of Ulsan Institute of Science and Technology (UNIST), Korea
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) ).