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
Paper on Nanoscale and Real-Time Nuclear–Electronic Dynamics Simulation in Organic Photovoltaics was adopted as the cover image of JPCL
Paper on Nanoscale and Real-Time Nuclear–Electronic Dynamics Simulation in Organic Photovoltaics was adopted as the cover image of JPCL.
“Nanoscale and Real-Time Nuclear–Electronic Dynamics Simulation Study of Charge Transfer at the Donor–Acceptor Interface in Organic Photovoltaics”
Hiroki Uratani and Hiromi Nakai, J. Phys. Chem. Lett., 14, 2292-2300 (2023).
Chinami Takashima (D2) received a Poster Award at APATCC-10
Chinami Takashima (D2) received a Physical Chemistry Chemical Physics (PCCP) Poster Award for a poster presented at the 10th Asia-Pacific Association of Theoretical and Computational Chemistry Conference (APATCC-10).
“Implementation of picuture-change corrected density functional theory based on infinite-order two-component relativistic method into GAMESS program”
○Chinami Takashima, Junji Seino, and Hiromi Nakai,
Asst. Prof. Uratani will give lectures at Workshop “Theoretical Chemistry of Condensed Matter”
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)
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 at New Horizons in Scientific Software: THE NEW COLLABORATIVE PLATFORM GOES LIFE (NHISS2022)
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)
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
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)
Grant-in-Aid for Transformative Research Areas (B) “Reaction driving” co-planned by Dr. Nishimura was accepted
A research on CO2 reduction reaction co-planned by Dr. Nishimura was adopted to “Reaction driving: Beyond the limit of carbon recycle” in the Grant-in-Aid for Transformative Research Areas (KAKENHI).
Dr. Fujinami was selected for Publicly Offered Research of “Digit-TOS” in the Grant-in-Aid for Transformative Research Areas (A) “Digit-TOS”
A Machine Learning research proposed by Dr. Fujinami was adopted to “Digitalization-driven Transformative Organic Synthesis” in the Grant-in-Aid for Transformative Research Areas (A) -KAKENHI-.