研究方向
计算化学
物理有机化学
代表性论文
1.Xiaoguang Bao, Jing Wang, Jiande Gu,* and Jerzy Leszczynski*
“DNA strand breaks induced by near-zero-electronvolt electron attachment to pyrimidine nucleotides.”
Proc. Natl. Acad. Sci. USA 2006, , 5658-5663.
2.Xiaoguang Bao, Huai Sun, Ning-Bew Wong, and 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, , 5865-5874.
3.Xiaoguang Bao, Guoming Liang, Ning-Bew Wong, and Jiande Gu*
“Microsolvation patten of the hydrated radical anion of uracil: Uu2013(H2O)n (n = 3, 4, 5).”
J. Phys. Chem. A 2007, , 666-672.
4.Guoming Liang, Xiaoguang Bao, and Jiande Gu*
“The Possibility of the Decomposition of 2’-Deoxyribose Moiety of Thymidine Induced by the Low Energy Electron Attachment”
J. Comput. Chem. 2008, , 2648-2655.
5.Bao-Yu Wang, Xiaoguang Bao, Zhiqing Yan, Veselin Maslak, Christopher M. Hadad, and 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, , 15127u201315133.
6.Bao-Yu Wang, Xiaoguang Bao, Sandra Stojanovi, Christopher M. Hadad, and Jovica D. Badji*
“Encapsulation of Guests within a Gated Molecular Basket: Thermodynamics and Selectivity”
Org. Lett. 2008, , 5361u20135364.
7.Stephen Rieth, Xiaoguang Bao, Bao-Yu Wang, Christopher M. Hadad, and Jovica D. Badji*
“Gated Molecular Recognition and Dynamic Discrimination of Guests”
J. Am. Chem. Soc. 2010, , 773u2013776.
8.Xiaoguang Bao, Stephen Rieth, Sandra Stojanovi, Christopher M. Hadad, and Jovica D. Badji*
“Molecular Recognition of a Transition State”
Angew. Chem. Int. Ed 2010, , 4816u20134819. (These authors contributed equally)
9.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, , 8621-8623.
10.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, , 261-268.
11.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, , 14172u201314175. (These authors contributed equally)
12.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, , 956-965.
13.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, , 1248-1257.
14.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 u2013 6. Why Does (CO)4 Have a Triplet Ground State”
J. Am. Chem. Soc. 2012, , 10259u201310270.
15.Xuenian Chen, Xiaoguang Bao, Beau Billet, Sheldon G. Shore,* and Ji-Cheng Zhao*
“Large-Scale and Facile Preparation of Pure Ammonia Borane through Displacement Reactions”
Chem. Eur. J. 2012, , 11994u201311999.
16.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, , 16139u201316142.
17.Xiaoguang Bao, David A. Hrovat, and Weston Thatcher Borden*
“Cooperative and Competitive Effects Associated with Fe(CO)3 Binding to Annelated Benzenes”
Chem. Sci 2012, in press.
