We develop novel theoretical methods based primarily on quantum chemical calculations, implementing them into computational programs to investigate the microscopic mechanisms of chemical reactions where quantum effects play a crucial role — including electron transfer, excitation energy transfer, and proton transfer — in organic materials, solutions, and biological systems.
Our ultimate goal is to theoretically design and discover highly functional molecular materials by gaining a deeper understanding and control of these fundamental reaction processes.
Using multi-scale multi-physics simulations, we are studying the charge transfer mechanism of molecular materials that exhibit semiconducting properties.
We are developing methods to calculate charge-transfer parameters, such as charge-transfer integrals and site energies, with high accuracy using molecular orbitals solved by density functional theory.
We are researching quantum dynamics based on quasi-classical mapping Hamiltonian dynamics simulations that appropriately account for the electron system’s coherence and the energy dissipation due to the electron-phonon interaction.