Welcome to
Professor Ke-Li Han's Group
                 for Complex Molecular Systems Reaction Dynamics


What's Here

Hydrogen Bonding Dynamics

Femtosecond Ultrafast Dynamics

Attosecond Dynamics

Nonadiabatic Dynamics

Enzyme-Catalyzed Reactions

Photodissociation Dynamics


Current Interests

Our research interests involve chemistry, physics, biology, and material sciences investigated by both theoretical and experimental methods.

    1. Dynamic Effects of Hydrogen Bonding on Photochemistry

    This is a very new research area. In this subject, we focus our attention on the dynamic effects of hydrogen bonding on the photochemistry of large organic and biological molecules in solution using the combined experimental and theoretical method. The electronic excited-state hydrogen bonding dynamics is studied for the first time by our group using the time-dependent density functional theory (TDDFT) method. Some primary research results have been published in J. Phys. Chem. A, J. Phys. Chem. B, J. Chem. Phys., Biophys. J., J. Comput. Chem., etc.. One invited book chapter about this research area has been accepted and will be published in July, 2008. Moreover, we have also been invited to contribute review articles by several journals.

   2. Femtosecond Ultrafast Dynamics in Soultion

    In this subject, we use both the femtosecond time-resolved spectroscopy and quantum dynamics simulation methods to study the ultrafast processes of photophysics and photochemistry in solution, such as energy transfer (ET), charge transfer (CT), vibrational relaxation (VR), internal conversion (IC), trans-cis photoisomerization, solvation effects, orientation dynamics, etc..

    3. Attosecond Resolution Quantum Dynamics

    In this subject, we are applying the time-dependent wavepacket method to solve the electron-nuclear coupled Schrödinger equations, and thus can track nuclear and electronic motions in the strong laser field with attosecond resolution. Some research results have been published in Phys. Rev. Lett., Phys. Rev. A, Chem. Phys. Lett., etc..

    4. Nonadiabatic Effects in Chemical Reaction

    In this subject, we have carried out the time-dependent wavepacket method to study nonadiabatic dynamics of some very important chemical reactions. Two review articles have been published in Int. Rev. Phys. Chem.(one of the most accessed articles in 2006, www.informaworld.com/trpc), Phys. Chem. Chem. Phys..

    5. Chemical Reactions Catalyzed by Enzyme

    The protein - protein, protein - DNA / RNA, protein - ligand ( small molecules ) interactions and recognitions are also hot topics nowadays. For example, thrombin-induced clot formation is a necessary part of the wound-healing process, but it is also associated with many disease states including myocardial infarction, pulmonary embolism, and stroke. A complete understanding of the binding mechanism of the thrombin inhibitor complexes is essential for discovery of new and improved inhibitors. We carry out systematic quantum mechanical studies using MFCC approach together with MM-PBSA free energy calculations to gain molecular insight into the binding mechanism of thrombin inhibitors. Some research results have been published in J. Phys. Chem. B, Chembiochem, J. Biol. Inorg. Chem.

    6. Photodissociation Dynamics in Atmospheric Chemistry

    In this subject, we have studied the photodissociation of the molecules containing NO, for example, m,o,p-C6H4NO2CH3, CH3ONO, CH3NO2, and so on. In mean time, in order to interpret experimental results, ab initio calculations have been performed. One review article has been published in J. Photochem. Photobiol. C: Photochem Rev..