Prof. Nakai gave a keynote talk at the 1st Industry-Academia Collaboration Symposium of Japan Society of Theoretical Chemistry.
Perspective on picture-change correction in relativistic DFT was published in PCCP
Perspective on picture-change correction in relativistic density functional theory was published in PCCP.
“Picture-change correction in relativistic density functional theory”
Y. Ikabata, H. Nakai, Phys. Chem. Chem. Phys., b>23 (29), 15458-15474 (2021). (Perspective)
Paper on the 2-electron LUT method using a database has become CPL’s Editor ’s Choice
Paper on the 2-electron LUT method using a database has become CPL’s Editor ’s Choice.
“Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations”
C. Takashima, J. Seino, H. Nakai, Chem. Phys. Lett., 777, 138691 (2021). (Editor’s Choice)
One oral presentation was given at the 36th Symposium on Chemical Kinetics and Dynamics
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).
Research contents in our HP have been completely renewed
Research contents in our HP have been completely renewed for introducing representative researches of Nakai Research Group.
We hope that you enjoy reading the contents, while they include slightly technical description.
Nakai Research Group’s Slogan “Social Implementation of Computational Chemistry” has been posted on the top page
Nakai Research Group’s Slogan, “Social Implementation of Computational Chemistry”, has been posted on the top page.
For details on the research that is being carried out according to the slogan, please see the research content page.
Co-authored paper on Blue-Phosphorescent Heteroatom Compound with Prof. T. Fukushima was selected as VIP of ACIE
Co-authored paper on “Element-substituted cyclobutadiene exhibiting high-energy blue phosphorescence” with Assoc. Prof. Y. Shoji (Tokyo Institute of Technology), Assoc. Prof. Y. Ikabata (Toyohashi University of Technology), Prof. C. Adachi (Kyushu University), Henrik Ottoson (Uppsala University), Prof. T. Ikoma (Niigata University), Prof. T. Fukushima (Tokyo Institute of Technology) was selected as VIP (Very Important Paper) of VIP of Angew. Chem. Int. Ed.
“Element-substituted cyclobutadiene exhibiting high-energy blue phosphorescence”
Y. Shoji, Y. Ikabata, I. Rhyzhii, R. Ayub, O. El Bakouri, T. Sato, Q. Wang, T. Miura, B. S. B. Karunathilaka, Y. Tsuchiya, C. Adachi, H. Ottosson, H. Nakai, T. Ikoma, T. Fukushima, Angew. Chem. Int. Ed., 60, 2-9 (2021).
Paper on DC-DFTB calculation of 100 million atoms using the supercomputer “Fugaku” was published in CL
A paper that reported the ~100 million- and ~50 million-atoms DC-NCC-DFTB and DC-SCC-DFTB calculations using the supercomputer “Fugaku” was published in Chem. Lett.
“Quantum chemical calculations for up to one hundred million atoms using DCDFTBMD code on supercomputer Fugaku”
Y. Nishimura, H. Nakai, Chem. Lett., , in press (2021).
Our group member gave 3 oral and 3 poster presentations at the 23rd annual meeting of theoretical chemistry
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).
Kazuki KOBAYASHI (B4) received the Toka Association Award
Kazuki KOBAYASHI (B4) received the Toka Association Award.
