Prof. Nakai and Asst. Prof. Takashima will give invited talks and our group members will give 2 poster presentations at the 11th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC11)

Date: April 21-25, 2025
Place: Kobe International Conference Center, Hyogo, Japan

Contents

• 〇Hiromi Nakai，”Recent Advances of Electronic Structure Theory for Large Complex Systems”(Plenary Talk).
• 〇Chinami Takashima and Hiromi Nakai，”Development of Accurate and Efficient Relativistic Methods Based on Spin-free Infinite-order Two-Component Hamiltonian”(Invited Talk).
• 〇Rei Oshima and Hiromi Nakai，”Direct minimization method for SCF solution using Givens rotation and error backpropagation”(poster).
• 〇Ryusei Nishimura, Takeshi Yoshikawa, Ken Sakata, and Hiromi Nakai，”Divide-and-Conquer-Based Geometry Optimization of Non-Local Excited States”(poster).

The 37th Quantum Chemistry Seminar will be held at Waseda University.

Prof. Debashree Ghosh will give a lecture.

Date and Time: Thursday, May 1, 2025, 16:00-17:40
Venue: Waseda University, Nishi-Waseda Campus, Building 62W, Large meeting Room A

Presentation Title:“Understanding strongly correlated systems – from variational to machine learning approaches”

Prof. Nakai will give an invited talk and our group members will give 2 poster presentations at The 8th Japan-Czech-Slovakia Symposium on Theoretical Chemistry (JCS8).

Date: June 17-20, 2024
Place: Hokkaido University
Contents

• 〇Hiromi Nakai, ”Recent Advances in Divide-and-Conque Non-local Excited-State Calculation Method using Dynamical Polarizability”(Invited Talk).
• 〇Chinami Takashima, Hiromi Nakai, ”Acceleration of local unitary transformation in two-component relativistic calculation based on element-based algorithm and parallel implementation”(Poster).
• 〇Rei Oshima, Hiromi Nakai, ”Development of SCF convergence method combining Givens rotation and error back propagation method”(Poster).

Dr. Fujinami will give a poster presentation at International Joint Symposium 2023 on Synthetic Organic Chemistry ~ISDigiTOS-2, ICAMS-3, & CREST-OS-FRIR~.

Date: December 5-8, 2023
Place: Awaji Yumebutai International Conference Center, Hyogo, Japan

Contents

• 〇Mikito Fujinami, Masaya Fujiwara, Mohamed S. H. Salem, Shinobu Takizawa, Hiromi Nakai,　”Machine learning-assisted screening of organic molecules with high circular polarized luminescence property”

Prof. Nakai will give a lecture at The 8th Thailand International Nanotechnology Conference (Nano Thailand 2023) .

Date: November 29 – December 1, 2023
Place: Dusit Thani Pattaya, Chonburi, Thailand

Contents

• 〇Hiromi Nakai，”Computational Studies of Nanomaterials using DCDFTBMD Program”. (Keynote)

Dr. Ono will give a lecture and our group member will give an oral presentation at The 61st Annual Meeting of the Biophysical Society of Japan.

Date: November 14-16, 2023
Place: Nagoya Congress Center

Contents

• 〇Junichi Ono，”Quantum molecular dynamics simulation studies for reactions in rhodopsin proteins”. (Invited Talk)

• 〇Uika Koshimizu, Junichi Ono, Yoshifumi Fukunishi, Hiromi Nakai，”Discovery of potent covalent inhibitors against SARS-CoV-2 main protease by hybrid in silico drug study”. (Oral)

Our group member will give 1 poster presentation at Chem-Bio Informatics Society (CBI) Annual Meeting 2023.

Date: October 23-26, 2023
Place: Tower Hall Funabori, Tokyo

Contents

• 〇Uika KOSHIMIZU, Junichi ONO, Yoshifumi FUKUNISHI, Hiromi NAKAI，”Discovery and evaluation of potent covalent inhibitors targeting SARS-CoV-2 main protease by hybrid in silico drug study”.

Our group member will give 1 poster presentation at International Conference on Chemistry and Material Sciences 2023 (IC2MS) .

Date: October 11-12, 2023
Place: Grand Mercure Mirama Hotel, Malang, Indonesia

Contents

• 〇Kensuke Ishida，Hiromi Nakai，Aditya Wibawa Sakti，”Quantum Molecular Simulations for Lithium-Ion Transport in Solid Polymer Electrolyte of Layered Cellulose and Its Derivatives”.

Dr. Nishimura will give a poster presentation at The 6th International Conference on Molecular Simulation (ICMS 2023) .

Date: October 6-9, 2023
Place: Boya Lecture Building, National Taiwan University (NTU), Taipei, Taiwan

Contents

• ○Yoshifumi Nishimura, Hiromi Nakai,　”Species-selective Quantum Chemical Nanoreactor: Accelerated Sampling of Complex Chemical Processes”

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).