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

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).

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,

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)