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

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.

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”.

Prof. Nakai gave a keynote talk at the 1st Industry-Academia Collaboration Symposium of Japan Society of Theoretical Chemistry.

One oral presentation was given at the 36th Symposium on Chemical Kinetics and Dynamics.

Date: June 2-4, 2021
Place: Online & Univ. Tokyo

Oral Presentation

• ○Hiroki Uratani, Toshiki Morioka, Takeshi Yoshikawa, Hiromi Nakai, “Large-scale excited-state nonadiabatic molecular dynamics simulations with divide-and-conquer approach”(口頭，2A04，6/3 13:30-13:50).

Our group member gave 3 oral and 3 poster presentations at the 23rd annual meeting of theoretical chemistry.

Date: May 13-15, 2021
Place: Online

Presentation

• ○小野純一，中井浩巳，”SARS-CoV-2メインプロテアーゼのプロトン化状態に関する量子分子動力学シミュレーション”(口頭，1L02，5/13 9:20-9:40).
• ○藤澤遼, 五十幡康弘, 藤波美起登, 清野淳司, 中井浩巳，”k最近傍法とアンサンブル学習を用いた機械学習型電子相関モデルの適用領域判定手法”(ポスター，1P19，5/13 13:10-14:40).
• ○西村好史，中井浩巳，”富岳での大規模計算に向けた量子分子動力学シミュレーションプログラムDCDFTBMDの高度化”(ポスター，1P20，5/13 13:10-14:40).
• ○吉川武司，五十幡康弘，中井浩巳，小川賢太郎，坂田健，”スピン反転法に基づく凍結軌道解析を用いたS0/S1円錐交差構造の理論的解明”(ポスター，2P18，5/14 13:10-14:40).

Our group member had given 4 oral and 1 poster presentations at The 101st CSJ Annual Meeting.

Our group member gave 4 poster presentations at The 10th CSJ Chemistry Festa.

Our group member will give 2 oral presentations at SCCJ Conference 2020 Fall.

Dr. Ono gave an invited talk at The 58th Annual Meeting of the Biophysical Society of Japan.

Date: September 16-18, 2020
Venue: Online

Author(s): Junichi Ono
Title: Microscopic mechanisms of proton transfers in bacteriorhodopsin revealed by quantum molecular dynamics method based on molecular movies
Presentation: September 16, 13:55-4:17