Ab initio Molecular Potential Energy Surface Constructionand Molecular Dynamics Simulation for Small Molecules

Quantum Mechnical Study of Molecular Processes: From Gas Phase to Nano Phase

Photoinduced Electron Transfer (ET) Dynamics between MolecularAdsorbates and Semiconductor Nanoparticles with Insulating MetalOxide Overlayers

Paclitaxel and Cyclostreptin in theTubulin Binding Site