Data Science Special Lecture-7（2022）

Date & Time: Wednesday 18 January 13:30-15:00
Place: Rethink Materials Science Seminar Hall and online(webex)
Language: English

Lecturer: Assoc. Prof. Masato KOBAYASHI (Faculty of Science, Department of Chemistry, Hokkaido University)

Title: Large-scale quantum chemical calculation and analysis of quantum chemical calculation results by data science and its application to catalysts

Abstract:
Recent advances in computers and programs have extended the applicability of quantum chemical calculations to large-scale systems, as well as to simulation of long-time dynamics and exploration of vast conformational spaces. Against this background, analysis and prediction by combining quantum chemical calculations with data science techniques have attracted significant attention.
In this lecture, I will first discuss methods for extracting local information from large-scale quantum chemical calculations and their applications. Next, recent attempts to evaluate the activity of catalysts using quantum chemical calculation results and data science methods will be presented.