1、statistical mechanics and spectrum theory of complex system

2、dynamics theory research in new energy resource system

3、theory calculations of homogeneous and heterogeneous catalysis

   

（1） Enhancement of anisotropic thermoelectric performance of tungsten disulfide by titanium doping, J. Mater. Chem. A, 2016,  corresponding author
（2） Low frequency 2D Raman-THz spectroscopy of ionic solution: A simulation study, J. Chem. Phys., 2015,  corresponding author
（3） Comparison Studies on Sub-Nanometer-Sized Ion Clusters in Aqueous Solutions: Vibrational Energy Transfers, MD Simulations, and Neutron Scattering, J. Phys. Chem. B, 2015,  corresponding author
（4） Comparison Studies on Sub-Nanometer-Sized Ion Clusters in Aqueous Solutions: Vibrational Energy Transfers, MD Simulations, and Neutron Scattering, J. Phys. Chem. B, 2015,  corresponding author
（5） Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation, J. Phys. Chem. B, 2015,  corresponding author
（6） Nonresonant Energy Transfers Independent on the Phonon Densities in Polyatomic Liquids, J. Phys. Chem. A, 2015,  corresponding author
（7） Modeling Vibrational Spectra of Ester Carbonyl Stretch in Water and DMSO Based on Molecular Dynamics Simulation, J. Phys. Chem. B, 2015,  corresponding author
（8） Vibrational Energy Transfer: An Angstrom Molecular Ruler in Studies of Ion Pairing and Clustering in Aqueous Solutions, J. Phys. Chem. B, 2015,  corresponding author
（9） Infrared Signature of the Early Stage Microsolvation in the NaSO4-(H2O)1-5 Clusters:A Simulation Study, the journal of physical chemistry, 2014,  corresponding author
（10） Pairing preferences of the model mono-valence mono-atomic ions investigated by, The Journal of Chemical Physics, 2014,  corresponding author
（11） Cation effect in the ionic solution optical Kerr effect measurements: A simulation study, The Journal of Chemical Physics, 2014,  corresponding author
（12） Discriminating trpzip2 and trpzip4 peptides’ folding landscape using the two- dimensional infrared spectroscopy: A simulation study, The Journal of Chemical Physics, 2014,  corresponding author
（13） Mapping Molecular Conformations with Multiple-Mode Two-Dimensional Infrared Spectroscopy, J. Phys. Chem. B, 2011
（14） Ion Clustering in Aqueous Solutions Probed with Vibrational Energy Transfer, Proceedings of National Academy of Sciences, 2011
（15） Simulating the T-Jump Triggered Unfolding Dynamics of Trpzip2 Peptide and its Time Resolved IR and 2DIR Signals Using Markov State Model Approach, J. Phys. Chem. B, 2011, the first author
（16） Discriminating early stage Aβ42 monomer structures using chirality-induced 2DIR spectroscopy: a simulation study, Proceeding of National Academy of Science, 2010, the first author
（17） Coherent Multidimensional Vibrational Spectroscopy of Biomolecules: Concepts, Simulations and Challenges, Angew.Chem. Int. Edit, 2009, the first author
（18） Simulation of two-dimensional infrared spectroscopy of amyloid fibrils, Proceedings of National Academy of Sciences, 2007, the first author
（19） Simulation Protocols for Coherent Femtosecond Vibrational Spectra of Peptides,  J. Phys. Chem. B, 2006, the first author
（20） Novel Two-Dimensional Vibrational Optical Probes for Peptide Fast Folding Investigation, Proceedings of National Academy of Sciences, 2006, the first author
（21） Dissecting Coherent Vibrational Spectra of Small Proteins into Secondary Structural Elements by Sensitivity Analysis, Proceedings of National Academy of Sciences, 2005, the first author
（22） Dissociation of Hydrogen Chloride and Proton Transfer in Liquid Glycerol: An Ab Initio Molecular Dynamics Study, J. Phys. Chem. B, 2004, the first author

1.The Simulation of Pathogenic Protein False Folding Dynamics and the Calculation of its Experimental Spectrum

2.Energy Transfer in Natural Solar Energy Collector and the Regulation Function of Protein Environment on it

现指导学生

涂志晖  硕士研究生  085204-材料工程  

金坦  博士研究生  070205-凝聚态物理  

周全  硕士研究生  070303-有机化学