有機催化水相有機反應BOMD分子力學摸擬應用QM/MM於酶催化反應與材料科學超分子化學與分子自組裝設計功能性分子氫鍵性質有機反應機制小分子精確計算Designing Magnetic Organic MaterialsCharge Transport in Advanced MaterialsOrganic Catalysis in Aqueous, Wet, and Organic SolutionsTheoretical Studies on Organic Reaction MechanismsHigh level Ab Initio Computations of Small MoleculesBorn-Oppenheimer Molecular Dynamics SimulationsExploring the nature of hydrogen bondsSupramolecular chemistry and molecular assemblingQM/MM applications on enzyme catalysis and material science