The paper of “experimental condition optimization by machine learning” jointly conducted with Prof. Takeaki Iwamoto laboratory (Tohoku University) was elected as Editor’s Choice of Chem. Lett.
“Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and categorical variables”
M. Fujinami, J. Seino, T. Nukazawa, S. Ishida, T. Iwamoto, H. Nakai, Chem. Lett., in press (2019). (Editor’s Choice)
A short-term international student (Mr. Phujinn Honorio) from Thailand finished research activities for about one month and returned to Thailand.
The 1-month study was summarized in the following two reports.
RESEARCH TRAINING REPORT
(1) Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System
(2) Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Acetylcholinesterase-Inhibitor Complex Systems
A short-term international student from Korea came to Japan and started research activities for about two months.
Mr. Jong Hyeon Lim
Project at Prof. Nakai’s lab: Research training using DC-DFTB simulations
Period: April 8 – June 7, 2019
Advisor in Korea: Prof. Jin Yong Lee
Department of Chemistry, Sungkyunkwan University
6 Undergraduate students and 1 master’s student joined Nakai’s Research Group at the beginning of 2019 academic year.
1 Undergraduate student, 5 master’s students, and 1 assistant professor left Nakai’s Research Group at the end of 2018 academic year.
n introductory video on CO2 absorption process studied by Nakai’s group has been uploaded to Youtube.
A review paper in Japanese on DCDFTBMD, large-scale quantum molecular dynamics simulation software, was published in J. Comput. Chem. Japan.
“Release of DCDFTBMD Program”
Yoshifumi NISHIMURA, Takeshi YOSHIKAWA, and Hiromi NAKAI, J. Comput. Chem. Japan
Our group member gave 1 invited talk, 3 oral presentations, and 2 poster presentations at the 99th Spring Meeting of Chemical Society of Japan (CSJ).
Date：March 16(Sat.)-19(Tue.), 2019
Place：Okamoto Campas, Konan University
主催：Chemical Society of Japan (CSJ)
A paper on DC-TDDFTB-MD was adopted in “Cover Image” of J. Chem. Theory Comput.
“Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method”
Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Yoshifumi Nishimura, and Hiromi Nakai, J. Chem. Theory Comput.
A short-term international student from Thailand came to Japan and started research activities for about one month.
Mr. Phujinn Honorio
Project at Prof.Nakai’s lab: Research training using DC-DFTB simulations
Period: March 10 – April 13, 2019
Advisor in Thailand: Asst. Prof. Dr. Pachreenart Saparpakorn
Department of Chemistry, Faculty of Science, Kasetsart University
