Category Archives: Conference/talks

Our group member will give 1 oral and 1 poster presentations at The 16th Annual Meeting of Japan Society for Molecular Science

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Our group member will give 1 oral and 1 poster presentations at The 16th Annual Meeting of Japan Society for Molecular Science.

Date: September 19-22, 2022
Place: Yagami campus of Keio University

発表内容

  • ○小野 純一，小清水 初花，福西 快文，中井 浩巳,　”SARS-CoV-2メインプロテアーゼに対する量子分子動力学法に基づくin silico創薬研究”(口頭発表)
  • ○西村好史, 中井浩巳,　”複雑反応過程のための選択的量子ナノ反応器分子動力学法の実装と応用”(ポスター)

Prof. Nakai and Asst. Prof. Uratani will give lectures at 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC).

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Prof. Nakai and Asst. Prof. Uratani will give lectures at 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC).

Date : July 3rd -8th, 2022
Place :  Vancouver, Canada

Contents
○Hiromi Nakai, “Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection”(Invited Talk)

○Hiroki Uratani, Hiromi Nakai, “Development of non-adiabatic molecular dynamics technique based on divide-and-conquer type large-scale excited-state calculation framework”(Short Invited Talk)

Our group member give 1 oral and 4 poster presentations at the 24th annual meeting of theoretical chemistry

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Our group member give 1 oral and 4 poster presentations at the 24th annual meeting of theoretical chemistry.

Date: May 17-20, 2022
Place: The Kanazawa Chamber of Commerce and Industry (Poster presentation of 20th will be Online)

発表内容

  • ○浦谷 浩輝, 中井 浩巳,　”非局在化した励起状態を扱えるスケーラブルなEhrenfest動力学手法の開発”(口頭発表)
  • ○髙島千波，中井浩巳,　”無限次2成分法におけるLU分解を用いた2電子積分の実装”(ポスター)
  • ○藤澤遼,　藤波美起登,　清野淳司,　中井浩巳,　”機械学習型電子相関モデルの開殻系への拡張”(ポスター)
  • ○大島 玲生，高島 千波，中井 浩巳,　”高効率電子相関計算のための2電子相互作用に対するHess法の拡張”(ポスター)
  • ○小清水 初花，小野 純一，福西 快文，中井 浩巳,　”SARS-CoV-2メインプロテアーゼの共有結合阻害剤開発に向けたハイブリッド型in-silico創薬研究”(ポスター)

Prof. Nakai will give a lecture at Computational Materials Science Seminar

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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.

Prof. Nakai, Dr. Nishimura, Dr. Seino and Dr. Ikabata will give lectures at Pacifichem2021

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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) ).