代表性研究成果:

[1]Qian P*, Guo H-B, Wang L, Guo H* (2017) QM/MM investigation of substrate and product specificities of Suv4-20h2: How does this enzyme generate dimethylated H4K20 from monomethylated substrate? Journal of Chemical Theory and Computation, 13: 2977-2986. (IF=5.245)

[2]Qian P*, Guo H-B, Yue Y, Wang L, Yang X, Guo H* (2016) Understanding the catalytic mechanism of Xanthosine methyltransferase in caffeine biosynthesis from QM/MM molecular dynamics and free energy simulations. Journal of Chemical Information and Modeling, 56: 1755-17761. (IF=3.760)

[3]Wang L, Wang X, Qian P*, Guo H* (2017) Theoretical study of interaction of heteroaromatic compounds with a cluster model of kaolinite tetrahedral surface. International Journal of Quantum Chemistry, 117: e25352. (IF=2.920)

[4]Qian P*, Zhao N, Chen F, Guo H* (2015) Understanding substrate specificity of related plant methylesterases (MESs) from computational investigations. Chemical Journal of Chinese Universities, 36: 2283-2291. (IF=0.677)

[5]Zhang C, Qi YH, Qian P*, Zhong MJ, Wang L, Yin H-Z* (2014) Quantum chemical study of the adsorption of water molecules on kaolinite surfaces. Computational and Theoretical Chemistry, 1046: 10-19. (IF=1.549)

[6]Song KH, Zhong MJ, Wang L, Li Y, Qian P* (2014) Theoretical study of interaction of amide molecules with kaolinite. Computational and Theoretical Chemistry, 1050: 58-67. (IF=1.549)

[7]Wang X, Qian P*, Song KH, Zhang C, Song W (2014) Theoretical investigation of interaction of benzene molecule and Si₆O₁₈H₁₂ and Al₆O₂₄H₃₀ cluster models, Acta Phys.-Chim. Sin. 30(2): 241-250. (IF=0.767)

[8]Song KH, Wang X, Qian P*, Zhang C, Zhang Q (2013) Theoretical study of interaction of formamide with kaolinite. Computational and Theoretical Chemistry, 1020: 72-80. (IF=1.549)

[9]Wang X, Qian P*, Song KH, Zhang C, Dong J (2013) The DFT study of adsorption of 2,4-dinitrotoluene on kaolinite surfaces. Computational and Theoretical Chemistry, 1025: 16-23. (IF=1.549)

[10]Han GZ, Ding YL, Qian P*, Zhang C, Song W (2013) Theoretical investigation of gas state ethanol-(water)_n (n = 1-5) clusters and comparison with gas state pure water clusters (water)_n (n = 2 - 6). International Journal of Quantum Chemistry, 113: 1511-1521. (IF=2.920)

[11]Zhang C, Wang X, Song XL, Song KH, Qian P*, Yin HZ (2013) Quantum Chemical study of intercalation of hydrazine hydrate in kaolinite. Acta Chimica Sinica, 71: 1553-1562. (in Chinese) (IF=2.131)

[12]Wang X, Qian P* (2013) Theoretical study on adsorption of 1,3,5-trinitrobenzene molecule on kaolinite surface. Chemical Journal of Chinese Universities, 34: 2601-2608. (in Chinese) (IF=0.677)

[13]Lu PF, Zhang M, Qian P*, Zhu Q (2012) Preparation and characterization of thermoplastic starch-kaolinite nanocomposite films. Polymer Composites, 33: 889-896. (IF=2.324)

[14]Han GZ, Zhang C, Gao JG, Qian P* (2011) Quantum chemistry study on the stable structures of C₂H₅OH(H₂O)_n (n=1-9) clusters. Acta Physico-Chimica Sinica, 27: 1361-1371. (in Chinese) (IF=0.767)

[15]Qian P, Ai SY, Yin HS, Li JH (2010) Evaluation of DNA damage and antioxidant capacity of sericin by a DNA electrochemical biosensor based on dendrimer-encapsulated Au-Pd/chitosan composite. Microchim Acta, 168: 347-354. (IF=4.580)

[16]Qian P*, Song W, Lu LN, Yang ZZ (2010) Ab Initio Investigation of Water Clusters (H2O)_n(n = 2–34). International Journal of Quantum Chemistry, 110: 1923-1937. (IF=2.920)

[17]Qian P*, Lu LN, Song W, Yang ZZ (2009) Study of water clusters in the n = 2–34 size regime, based on the ABEEM/MM model. Theoretical Chemistry Accounts, 123: 487-500. (IF=1.890)

[18]Qian P*, Lu LN, Yang ZZ (2009) Molecular dynamics simulations of N-methylacetamide (NMA) in water by the ABEEM/MM model. Canadian Journal of Chemistry, 87: 1738-1746. (IF=1.080)

[19]Qian P, Yang ZZ (2007) Application of the ABEEM/MM model in studying the properties of the water clusters (H2O)n (n=7－10). Science in China Series B: Chemistry, 50: 190-204.

[20]Qian P, Yang ZZ (2006) Application of ABEEM/MMModel to Study the Properties of the Water Clusters (H2O)n (n=11~16). Acta Physico-Chimica Sinica, 22: 561-568. (in Chinese) (IF=0.767)

[21]Qian P, Yang ZZ (2006) Application of the ABEEM/MM model in studying the properties of the water clusters (H2O)n (n=7－10). Science in China Series B: Chemistry, 36: 284-298. (in Chinese)

[22]Yang ZZ, Qian P (2006) A study of N-methylacetamide in water clusters: Based on atom-bond electronegativity equalization method fused into molecular mechanics. The Journal of Chemical Physics, 125, 064311. (IF=2.965)

注：招收理论和计算化学方向的研究生