计算化学，物理有机化学。

Xiaoguang Bao, Jing Wang, Jiande Gu,* Jerzy Leszczynski* ,“DNA strand breaks induced by near-zero-electronvolt electron attachment to pyrimidine nucleotides.” ,Proc. Natl. Acad. Sci. USA 2006, 103, 5658-5663.

Xiaoguang Bao, Huai Sun, Ning-Bew Wong, Jiande Gu* ,“Microsolvation effect, hydrogen bonding pattern, and electron affinity of the uracil-water complexes U-(H2O)n (n = 1, 2, 3).” , J. Phys. Chem. B 2006, 110, 5865-5874.

Xiaoguang Bao, Guoming Liang, Ning-Bew Wong, Jiande Gu* ,“Microsolvation patten of the hydrated radical anion of uracil: U–(H2O)n (n = 3, 4, 5).” , J. Phys. Chem. A 2007, 111, 666-672.

Bao-Yu Wang, Xiaoguang Bao, Zhiqing Yan, Veselin Maslak, Christopher M. Hadad, Jovica D. Badji?* ,“A 3-fold "Butterfly Valve" in Command of the Encapsulation's Kinetic Stability. Molecular Baskets at Work” , J. Am. Chem. Soc. 2008, 130, 15127–15133.

Stephen Rieth, Xiaoguang Bao, Bao-Yu Wang, Christopher M. Hadad, Jovica D. Badji?* ,“Gated Molecular Recognition and Dynamic Discrimination of Guests” , J. Am. Chem. Soc. 2010, 132, 773–776.

Xiaoguang Bao†, Stephen Rieth†, Sandra Stojanovi?, Christopher M. Hadad, Jovica D. Badji?* ,“Molecular Recognition of a Transition State” , Angew. Chem. Int. Ed. 2010, 49, 4816–4819. (†These authors contributed equally)

Xiaoguang Bao, Dieter von Deak, Elizabeth J. Biddinger, Umit S. Ozkan, and Christopher M. Hadad* ,“A Computational Exploration of the Oxygen Reduction Reaction over a Carbon Catalyst Containing a Phosphinate Functional Group” , Chem. Commun. 2010, 46, 8621-8623.

Xiaoguang Bao, David A. Hrovat and Weston Thatcher Borden* ,“The Effects of Orbital Interactions on the Geometries of Some Annelated Benzenes” , Theor. Chem. Acc. 2011, 130, 261-268.

Xuenian Chen†, Xiaoguang Bao†, Ji-Cheng Zhao,* and Sheldon G. Shore* ,“Experimental and Computational Study of the Formation Mechanism of Diammoniate of Diborane: the Role of Dihydrogen Bonds”, J. Am. Chem. Soc. 2011, 133, 14172–14175. (†These authors contributed equally)

Xiaoguang Bao, David A. Hrovat and Weston Thatcher Borden* ,“Calculations of the Effects of Methyl Groups on the Energy Differences Between Cyclooctatetraene and Bicyclo[4.2.0]octa-2,4,7-triene and Between Their Iron Tricarbonyl Complexes” , J. Org. Chem. 2012, 77, 956-965.

Xiaoguang Bao, Peng Tao, Frederick A. Villamena, and Christopher M. Hadad* ,“Spin Trapping of Hydroperoxyl Radical by a Cyclic Nitrone Conjugated to β-Cyclodextrin: A Computational Study” , Theor. Chem. Acc. 2012, 131, 1248-1257.

Xiaoguang Bao, Xin Zhou, Charity Flener Lovitt, Amruth Venkatraman, David A. Hrovat, Rolf Gleiter, Roald Hoffmann,* and Weston Thatcher Borden* ,“The Molecular Orbitals of the Oxocarbons (CO)n, n = 2 – 6. Why Does (CO)4 Have a Triplet Ground State?” , J. Am. Chem. Soc. 2012, 134, 10259–10270.

David J. Babinski, Xiaoguang Bao, Marie El Arba, Bo Chen, David A. Hrovat, Weston Thatcher Borden,* and Doug E. Frantz * ,“Synchronized Aromaticity as an Enthalpic Driving Force for the Aromatic Cope Rearrangement” , J. Am. Chem. Soc. 2012, 134, 16139–16142.

Xiaoguang Bao, David A. Hrovat and Weston Thatcher Borden* ,“Cooperative and Competitive Effects Associated with Fe(CO)3 Binding to Annelated Benzenes”, Chem. Sci. 2013, 4, 516-525.

Xiaoguang Bao, David A. Hrovat, Weston Thatcher Borden,* Xue-bin Wang*,“Negative Ion Photoelectron Spectroscopy Confirms the Prediction that (CO)5 and (CO)6 Each Has a Singlet Ground State”, J. Am. Chem. Soc. 2013, 135, 4291–4298.

Xiaoguang Bao, Xiaowa Nie, Dieter von Deak, Elizabeth J. Biddinger, Wenjia Luo, Aravind Asthagiri,* Umit S. Ozkan,* and Christopher M. Hadad* ,“A First-Principles Study of the Role of Quaternary-N Doping on the Oxygen Reduction Reaction Activity and Selectivity of Graphene Edge Sites”, Top. Catal. 2013, 56, 1623–1633.

Xiaoguang Bao,* David A. Hrovat and Weston Thatcher Borden*,“Like (CO)4, Do (CS)4 and (CSe)4 Have a Triplet Ground State?”, Chem. Eur. J. 2013, 19, 5687-5693.

Jian Zhang, David A. Hrovat, Zhenrong Sun, Xiaoguang Bao,* Weston Thatcher Borden,* and Xue-Bin Wang*,“The Ground State of (CS)4 Is Different from That of (CO)4: An Experimental Test of a Computational Prediction by Negative Ion Photoelectron Spectroscopy”, J. Phys. Chem. A 2013, 117, 7841–7846.