Theoretical Chemical Physics Group
Our laboratory belongs to the Department of Energy and Materials Science,Faculty of Science and Engineering, Kindai University. Using theoretical methods such as quantum chemical calculations and molecular simulations, we are conducting research into material molecules that are useful in energy-related technologies such as solar cells and artificial photosynthesis.
We are now doing the research related to Grant-in-Aid for Transformative Research Areas (B), entitled “Establishment of single-molecule electron microscopy and its quantum applications”, which began in FY2024
Research
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.
We study photosynthesis’s fast and efficient light-harvesting mechanism by calculating the pigments’ exciton interactions and on-site energies in photosynthetic proteins.
Using the fragment molecular orbital (FMO) method, we analyze from first principles the pathways of long-distance electron tunneling in proteins, which play an essential role in energy conversion in biological systems.
