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.

Paper on the 2-electron LUT method using a database has become CPL’s Editor ’s Choice

データベース活用の2電子LUT法の論文がCPLのEditor’s Choiceとなりました。
Paper on the 2-electron LUT method using a databasehas 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)

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).

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).
  • ○浦谷浩輝、森岡俊貴、吉川武司、中井浩巳,”分割統治型励起状態計算に基づく非断熱分子動力学法:凝縮系における無輻射失活過程への展開”(口頭,3L18,5/15 16:10-16:30).
  • ○中井 浩巳,西村 好史,吉川 武司,浦谷 浩輝,五十幡 康弘,河本 奈々,稲森 真由,”DCDFTBMDプログラムによる励起状態ダイナミクス研究への展開”(口頭,3L19,5/15 16:30-16:50).