近年来从事含能材料的结构与性能、理论与计算化学的研究。作为主要完成人，参与完成国家自然科学基金(10576016，10576030和10876013)和973项目(×××子专题)的研究；目前本人作为负责人承担中国博士后特别资助、中国博士后基金和江苏省博士后基金等项目，进展顺利。在 J. Comput. Chem.、J. Phys. Chem. A 和J. Hazard. Mater.等国内外学术期刊上发表SCI论文20多篇。最近发表的部分论文如下： 1.G. X. Wang, X. D. Gong, Y. Liu, H.C. Du, X. J. Xu, H. M. Xiao. Looking for High Energy Density Compounds Applicable for Propellant among the Derivatives of DPO with -N3, -ONO2, and -NNO2 Groups. J. Comput. Chem., 2011,32,943-952. (IF=4.297, SCI) 2.G.X. Wang, X.D. Gong, Y. Liu, H.C. Du,H.M. Xiao. Theoretical Prediction of Properties of Aliphatic Polynitrates. J. Phys. Chem. A. 2011,,115,795-804. (IF=3.047, SCI) 3. G.X. Wang, X.D. Gong, Y. Liu, H.C. Du, X.J. Xu, H.M. Xiao. Theoretical Studies on the Structures, Density, Detonation Properties, Pyrolysis Mechanisms and Impact Sensitivity of Nitro Derivatives of Toluenes. J. Hazard. Mater. 2010,177,703-710. (IF=4.144, SCI) 4.G.X. Wang, C.H. Shi, X.D. Gong, H.M. Xiao.Molecular Packing Prediction and Periodic band Calculations on DPO (2,5-Dipicryl-1,3,4-oxadiazole). J. Hazard. Mater. 2009, 169, 813-818.(IF=4.144, SCI) 5.G.X. Wang, C.H. Shi, X.D. Gong, H.M. Xiao. Theoretical Investigation on Structures, Density, Detonation Properties and Pyrolysis Mechanism of the Derivatives of HNS. J. Phys. Chem. A. 2009, 113, 1318–1326. (IF=3.047, SCI) 6.Qiu, L.M., Gong X.D., Wang G.X., Zheng J., Xiao H.M., Looking for High Energy Density Compounds among 1,3-Bishomopentaprismane Derivatives with –CN, –NC, and –ONO2 groups. J. Phys. Chem. A. 2009, 113, 2607-2614. (IF=3.047, SCI) 7.G.X. Wang, X.D. Gong, H.M. Xiao. Theoretical Study on the Vibrational Spectra and Thermodynamic Properties of Nitro Derivatives of Phenols. Spectrochimica Acta Part A 2009,74,569-574.(IF=1.510, SCI) 8.G.X. Wang, X.D. Gong, Y. Liu, H.M. Xiao. Theoretical Studies on the Structures, Density, Detonation Properties, Pyrolysis Mechanisms and Impact Sensitivity of Nitro Derivatives of Phenols. Inter. J. Quantum. Chem. 2010,110, 1691–1701. (IF=1.368, SCI) 9.G.X. Wang, X.D. Gong, Y. Liu, H.C. Du, H.M. Xiao. Prediction of Crystalline Densities of Polynitro Arenes for Estimation of their Detonation Performance Based on Quantum Chemistry, J.Mol. Struct.: THEOCHEM, 2010, 953,163-169. (IF=1.216, SCI) 10.G.X. Wang, X.D. Gong, H.M. Xiao. Theoretical Investigation on Density, Detonation Properties and Pyrolysis Mechanism of Nitro Derivatives of Benzene and Aminobenzenes. Inter. J. Quantum. Chem. 2009, 109, 1522-1530. (IF=1.368, SCI) 11.G.X. Wang, C.H. Shi, X.D. Gong, H.M. Xiao. A Theoretical Study on the Structure and Properties of DPO (2,5-Dipicryl-1,3,4-oxadiazole). J.Mol. Struct.: THEOCHEM, 2008, 869, 98-104.(IF=1.216, SCI)
