Our group member gave 3 oral and 3 poster presentations at Spring meeting of SCCJ 2019 in Tokyo.
Prof. Nakai gave an invited talk at 35th Symposium on Chemical Kinetics and Dynamics
Prof. Nakai gave an invited talk at 35th Symposium on Chemical Kinetics and Dynamics.
Date: June 7-9, 2019
Place: Kurara-Hall, Hiroshima
Lecture Title: “Theoretical Analyses of Condensed-Phase Chemical Reactions Based on Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics (DC-DFTB-MD) Simulations”
Lecture Schedule: 16:50-17:30, June 5, 2019
Our group member gave 2 oral and 4 poster presentations at annual meeting of theoretical chemistry in Sapporo
Our group member gave 2 oral and 4 poster presentations at annual meeting of theoretical chemistry in Sapporo
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.
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 from Thailand finished research activities for about one month
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
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
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
1 Undergraduate student, 5 master’s students, and 1 assistant professor left Nakai’s Research Group at the end of 2018 academic year.
An introductory video on CO2 absorption process studied by Nakai’s group has been uploaded to Youtube
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
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