I²CNER Research Seeds

  • Photo conversion
  • Electrical Conversion
  • Hydrogen Energy
  • Carbon Dioxide (CO₂)

Quantum chemical calculations, Artificial intelligence,
Chemical reaction mechanisms, Photocatalysis, Electrocatalysis

Isegawa, Miho

Assistant Professor

Research Outline

Elucidation of the mechanisms of complex chemical reactions (photocatalysis, electrocatalysis) by quantum chemical calculations and proposal of catalyst design guidelines.
Database construction based on quantum chemical calculations and development of artificial intelligence models for chemical reactivity/property prediction.

Research Methods and Facilities

  • Search for chemical reaction potential surfaces using the most suitable methods for describing chemical reaction systems, such as the coupled cluster method, multireference theory, the (time-dependent) density functional theory and the hybrid QM/MM method.
  • Identification of structures that are usually considered difficult, such as transition states, conical intersection, intersystem crossings and electronically excited states, to elucidate the mechanism with a high degree of accuracy.
  • Quantum chemical calculations for database construction, data analysis and AI model construction for reactivity/property prediction.

2024.06.27 Update
2024.05.09 Publish

All Research Seeds