計算化學(xué)

物理有機化學(xué)

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.