My current projects focus on quantum mechanics/molecular mechanics (QM/MM) method developments, and apply novel computational methods for multi-state modeling of complex molecular systems.
We have access to high performance computing at the Institute of Molecular Science (Okazaki, Japan), Institute for Information Management and Communication, Kyoto University (Japan), and the Centre for Scientific and Technical Computing at Chalmers University of Technology (Gothenburg, Sweden).
1. Computational Methods
- Hybrid QM/MM methods with modern force fields
My ONIOM(QM:MM) implementation supports for the AMOEBA polarizable model, the Liam Dang's polarizable model, AMBER, CHARMM, MM2, MM3, OPLS-AA, MMFF, and user defined forcefields.
- Computational methods for systematic determination of reaction paths.
2. Computational Astrochemistry
- Chemistry of the interstellar medium (ISM) is an important area of research. The ISM harbours cosmic rays, gas in the forms of atoms and molecules, as well as solid nano-to-micrometre sized dust particles. There is a significant interest in the astrochemistry field to understand the origin of the ISM molecular species on icy mantles of interstellar grains, mechanistic details of their formation and reactions. I use computational methods to rationalize reaction mechanisms in the ISM.
3. Computational Catalysis
- Homogeneous catalysis is one of the most efficient ways to perform catalytic reactions in a selective fashion. Precise electronic structural and mechanistic details are critical for the development of more efficient homogeneous catalysis. I use computational methods to design transition metal catalysis for production of fine chemicals and energy applications.
4. Computational Photochemistry
- Luminescent materials can be used as molecular reporters in probe and sensor technology. I use computational methods to design luminescent materials for potential applications in sensor technology and biological research.