Our research efforts focus on the application of computational chemistry to bioinorganic molecules such as metalloenzymes and biomimetic transition-metal catalysts. These molecules have important applications in (1) human healthcare, (2) green & sustainable chemistry, and (3) catalytic chemistry. Our computational studies by means of density functional theory (DFT), post-Hartree-Fock, and hybrid quantum mechanical and molecular mechanical (QM/MM) methods seek to derive atomic and electronic details of bioinorganic molecules with the ultimate aim of contributing to these applications.
