Our group member gave 2 oral at international congress DFT2019 in Spain.
Date: July 22-26, 2019
Place: Alicante, Spain
Oral
Prof. Nakai gave an invited talk at “Aspect of Heavy-Element Chemistry” session of 10th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP-X).
Professor Nakai also served as the session chair for the large-scale session “Large-scale electronic structure models of materials”.
Two other presentations were given from our research group.
Invited Talk
Poster Presentation
Hiroki Uratani (D2) received the Poster Award at the ISTCP-X Conference.
Poster: P1-48
Author: Hiroki Uratani
Title: Divide-and-conquer DFTB-MD simulations of polaron formation process in a lead halide perovskite material
Hiroki Uratani (D2) was selected for the Young Researcher Support Project “Early Bird Program” (9th Term) at Waseda Research Institute for Science and Engineering (WISE).
Hiroki Uratani (D2) received the Society for Computer Chemistry, Japan (SCCJ) Scholarship Award at the 2011 Spring Meeting of SCCJ.
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.
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
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