Our research group focuses on the development of computational tools for the microscopic understanding of the chemical processes based on the electronic structure theory, reaction dynamics, and statistical mechanics. We are primarily interested in the design of chemical reactions and materials related to environmental and energy issues. The following projects are currently underway.

  1. Multiscale simulation for complex molecular systems
    • Development of the enhanced sampling scheme for free energy calculations based on the first-principle molecular dynamics simulations
    • Development of the periodic QM/MM method for surfaces/interfaces
    • Atomic simulations based on the kinetic Monte Carlo method
  2. Computational heterogeneous catalysis
    • Conversion and utilization of carbon dioxide
    • Computational design of catalysts for sustainable biomass conversion to chemicals
    • Direct transformation of methane and lower alkanes
  3. Reaction dynamics and photochemistry
    • Excited-state dynamics for complex molecular systems
    • Photochemistry and vibrational spectroscopy in solution and solid phases
    • Design of photofunctional materials