1.生物/药物计算化学；2.计算材料化学；3.复杂有机合成反应的多尺度分子模拟；4.理论方法发展

2013 Hydroxyethylammonium monosubstituted cyclodextrin as... Analytica Chimica Acta 800, 95 3

2013 Adsorption of hexacyclic C6H6, C6H8, C6H10 and … J. Phys. Chem. C 117, 7069 3

2014 A new rhodamine B-based “on-off” chemical sensor with… Bioorganic & Medicinal Chem. 22, 4826 3

2014 RBAP, a Rhodamine B-based derivative: Crystal Structure… Molecules 19, 7817 3

2015 Rank-ordering Host-Guest binding affinity by a MD / QM/CSM approach (方法发展，submitted) 通讯

2015 Variable van der Waals Radii Derived from a Hybrid Gaussian Charge… (方法发展，submitted) 1，通讯

2015 Correlation of Structure and Photovoltaic Perform… New J. Chem., in press 3

2015 A new selective fluorescent chemical sensor for Fe3+ based... Sensor and Actuators B 208, 54 3

2015 Synthesis and evaluation of a new Rhodamine B and … Bioorg. Med. Chem. 23, 694 3

2015 Multiscale modeling of in-situ oil sands upgrading with Molybdenum carbide nanoparticles <>, Springer, book chapter, in press 2