Miho Hatanaka Laboratory, Department of Chemistry, Faculty of Science and Technology, Keio University: Contributing to the Development of Functional Materials Using Simulations, AI, and Quantum Computers

In the Hatanaka Laboratory, we utilize computers to elucidate the mechanisms of chemical phenomena and design new functional materials. There are two main types of computer-based research methods in chemistry. The first is a method that solves the equations governing chemical phenomena (simulations). By investigating changes in molecular structure and energy during catalytic reactions and the deactivation of light-emitting materials, we can not only deepen our understanding of these phenomena but also obtain guidelines for designing new materials. The second is a method that uses machine learning (materials informatics). By creating machine learning models that output material properties from input material information, we enable in-silico screening of materials. Recently, we have also been engaged in research utilizing quantum computers.