Research of Interest
Application of high-performance Linux clusters in computational chemistry research has been the main interest. Theoretical methods, such as ab initio, DFT calculations and molecular dynamics (MD) simulations, are the major tools for the investigations. They have been applied in the calculations of structures, energetic and dynamics in liquids, aqueous solutions and crystal structures. Chemical systems of interest consist of H-bonds and pi-pi interactions, both in the gas and condensed phases, ranging from small H-bond complexes to biological active molecules. Structural diffusions of proton in electrolytes of fuel cells are the subjects of current interest.
