Our group member will give 1 oral and 3 poster presentations at The 17th Annual Meeting of Japan Society for Molecular Science.

Date: September 12-15, 2023
Place: Toyonaka Campus of Osaka University

Contents

• 〇髙島千波、中井浩巳，”無限次2成分法に基づく長距離補正密度汎関数理論の開発”(口頭発表).
• 〇藤澤遼、藤波美起登、中井浩巳，”機械学習型電子相関モデルの第4周期元素への拡張”(ポスター).
• 〇西村龍星、吉川武司、坂田健、中井浩巳，”動的分極率を用いた分割統治非局所励起状態計算法に対する全系主配置解析”(ポスター).
• 〇大島 玲生, 髙島千波, 田嶋一輝, 吉川武司, 中井浩巳，”対励起型摂動選択による軌道のレベルシフトを適用した分割統治法の開発”(ポスター).

Prof. Nakai will give lecture and our group members will give 6 poster presentations at Theory and Applications of Computational Chemistry (TACC2023) .

Date: September 4-9, 2023
Place: Hokkaido University, Sapporo, Japan

Contents

• 〇Hiromi Nakai，”Chemical Concept for Understanding the S0/S1 Minimum Energy Conical Intersection”(Invited Talk).
• 〇Yoshifumi Nishimura, Hiromi Nakai，”Extension and acceleration of nanoreactor molecular dynamics based on species-selective algorithm and linear-scaling tight-binding quantum chemical computations”(poster).
• 〇Chinami Takashima and Hiromi Nakai，”Long-range corrected density functional theory calculation with the infinite-order two-component Hamiltonian”(poster).
• 〇Ryo Fujisawa, Mikito Fujinami, Hiromi Nakai，”Development of machine-learned electron correlation model including the fourth-row elements”(poster).
• 〇Ryusei Nishimura, Takeshi Yoshikawa, Kent Sakata, Hiromi Nakai，”Main Configuration Analysis for Divide-and-Conquer Excited-State Calculations using Frequency-Dependent Polarizability”(poster).
• 〇Ryosuke Sasaki, Mikito Fujinami, Hiromi Nakai，”Utilization of image recognition for chemical experiments toward development of automated electronic laboratory notebook”(poster).
• 〇Rei Oshima, Chinami Takashima, Kazuki Tajima, Takeshi Yoshikawa, Hiromi Nakai，”Solving unstable behavior of divide-and-conquer self-consistent field calculations using level shift technique based on pair-excited perturbative selection”(poster)

Dr. Ono will give lecture and our group member will give a poster presentation at The 6th China-Japan-Korea tripartite Workshop on Theoretical and Computational Chemistry (CJK-WTCC-VI).

Date: June 21-23, 2023
Place: Shungkyunkwan University, Seoul, Korea

Contents

• 〇Junichi Ono，”Proton transfer reactions in proteins revealed by quantum molecular dynamics”(Invited Talk).
• 〇Chinami Takashima and Hiromi Nakai，”Implementation of matrix-decomposed two-electron integrals in the infinite-order two-component method”(poster).

Our group member will give 1 poster presentation at SCCJ Annual Meeting 2023 Spring.

Date: June 1-2, 2023
Place: Tokyo Institute of Technology

Content

• 〇Kensuke Ishida, Yoshifumi Nishimura, Hiromi Nakai，”光活性イエロータンパク質の光反応サイクルにおけるtrans-cis光異性化過程の量子的分子動力学シミュレーション解析”(Poster).

Our group member had given 2 oral and 1 poster presentations at The 103rd CSJ Annual Meeting.

Date: March 22-25, 2023
Place:Noda Campas of Tokyo University of Science

Asst. Prof. Uratani will give lectures at Workshop “Theoretical Chemistry of Condensed Matter”.

Date : March 9th-10th, 2023
Place : Naha, Japan

Contents
○Hiroki Uratani, “ナノスケール電子–核動力学シミュレーションによる有機太陽電池界面での電荷移動過程の解析”(Invited Talk)

Prof. Nakai will give lecture and our group member will give 4 poster presentation at Asia Pacific Conference of Theoretical and Computational Chemistry (APATCC-10).

Date: February 19-23, 2023
Place: International Centre for Interdisciplinary Science and Education (ICISE), Quy Nhon, Vietnam

Contents
○Hiromi Nakai, “Recent Updates of DCDFTBMD Program: Theory, Implementation, and Applications”

○Hiroki Uratani, Hiromi Nakai, “Development of a nanoscale excited-state nuclear–electronic dynamics simulation method and application to charge transfer in organic solar cells”

○Chinami Takashima, Junji Seino, and Hiromi Nakai, “Implementation of picuture-change corrected density functional theory based on infinite-order two-component relativistic method into GAMESS program”

○Ryo Fujisawa, Mikito Fujinami, Junji Seino, Yasuhiro Ikabata, Hiromi Nakai, “Applicability domain for machine-learned electron correlation model “

○Yoshifumi Nishimura, Hiromi Nakai, “Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations”

○Ryosuke Sasaki, Mikito Fujinami, Hiromi Nakai, “Application of image recognition methods for chemical experiment images and videos”

Dr. Nishimura will give lecture New Horizons in Scientific Software: THE NEW COLLABORATIVE PLATFORM GOES LIFE (NHISS2022).

Date: December 12nd – 15th, 2022
Place: International Convention Center Jeju (ICC JEJU), Jeju, Korea

Contents

• ○Yoshifumi Nishimura, Hiromi Nakai,　”Recently added features in DCDFTBMD program”(Invited Talk)

Dr. Ono will give a poster presentation at 19th International Conference on Retinal Proteins (ICRP19).

Date: October 30-November 4, 2022
Place: Royton Sapporo

Contents

• ○Junichi Ono, Minori Imai, Toshiaki Takemura, Chika Okada, Hiromi Nakai,　”Bacteriorhodopsin utilizes hydronium and hydroxide ions for proton pumping”

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)