Dequan Xiao, Ph.D.

Dequan Xiao Headshot
Associate Professor, Chemistry

Chemistry and Chemical & Biomedical Engineering Department
Chemistry and Chemical & Biomedical Engineering Department

Postdoctoral associate, Theoretical and Computational Chemistry, Yale University, 2009-2013

Ph.D., Theoretical and Computational Chemistry, Duke University, 2009.

M.S., Industrial Chemistry, University of Central Florida, 2003

M.S., Polymer Chemistry and Physics, Sichuan University (China), 1999

B.S., Chemistry, Sichuan University (China), 1996

About Dequan

Dequan Xiao joined the faculty of the University of New Haven in August 2013. His research interest is focused on developing new theoretical and computational chemistry methods based on quantum chemistry and statistical mechanics to study energy transfer, nonlinear optics, and catalysis for the applications in renewable energy science, soft condensed matters, and biophysics.

Dequan Xiao will teach Physical Chemistry and Physical Chemistry Laboratory in the fall of 2013. 

For more on Professor Xiao's research, visit his research's group website:

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23. Chetan Poojari, Dequan Xiao, Birgit Strodel, Victor S. Batista, "Interfacial Orientation and Water Channels of hIAPP Aggregates in Lipid Monolayers and Bilayers", Biophys. J., submitted.  

22. Fabrizio Messina, Mirabelle Prémont-Schwarz, Olivier Braem, Dequan Xiao, Victor S. Batista, Erik T. J. Nibbering, and Majed Chergui, "Ultrafast Solvent-Assisted Electronic Level Crossing in 1-Naphthol", Angew. Chem. Int. Ed. Engl., 52(27), 2013, 6871-6875.

21. Li Fu, Dequan Xiao, Zhuguang Wang, Victor S. Batista, and Elsa C. Yan, "Chiral Sum Frequency Generation for In Situ Probing Proton Exchange in Antiparallel  b-Sheets at Interfaces", J. Am. Chem. Soc., 135(9), 2013, 3592-3598.


20. Chantelle L. Anfuso, Dequan Xiao, Allen M. Ricks, Christian F. A. Negre, Victor S. Batista, and Tianquan Lian, "Orientation of a Series of CO2 Reduction Catalysts on Single Crystal TiO2 Using Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy (PS-VSFGS)", J. Phys. Chem. C,116(45), 2012, 24107-24114.

19. Xuewen Chen, Bo Liu, Yingping Zou, Wangjun Tang, Yongfang Li, Dequan Xiao,"Copolymers from Naphtho[2,3-c]thiophene-4,9-dione Derivatives and Benzodithiophene: Synthesis and Photovoltaic Applications", RSC Advances,2(19) , 2012, 7439-7448.

18. Ping Ding, Yingping Zou, Chengche Chu, Dequan Xiao,Chain-Shu Hsu, "Effects of Thiophene Units on Substituted Benzothiadiazole and Benzodithiophene Copolymers for Photovoltaic Applications", J. Appl. Polym. Sci.125(5), 2012, 3936-3945.

17. Dequan Xiao, Li Fu, Jian Liu, Victor S. Batista, and Elsa C. Yan, "Amphiphilic Adsorption of Human Islet Amyloid Polypeptide Aggregates to Lipid/Aqueous Interfaces", J. Mol. Biol., 421, 2012, 537-547.


16. Dequan Xiao, Mirabelle Prémont-Schwarz,Erik T. J. Nibbering, and Victor S. Batista, "Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media", J. Phys. Chem. A, 116(11), 2011, 2775-2790.

15. Mirabelle Prémont-Schwarz, Dequan Xiao, Victor S. Batista, and Erik T. J. Nibbering, "The O-H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe", J. Phys. Chem. A, 115(38), 2011, 10511–10516.

14. Dequan Xiao*, Lauren A. Martini, Robert C. Snoeberger III, Robert H. Crabtree*, and Victor S. Batista*, "Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization", J. Am. Chem. Soc., 133(23),2011, 9014-9022. (*Corresponding Authors)

13. Chantelle Anfuso, Robert C. Snoeberger III, Allen Ricks, Weimin Liu, Dequan Xiao, Victor S. Batista, and Tianquan Lian, "Covalent Attachment of a Rhenium Bipyridyl CO2 Reduction Catalyst to Rutile TiO2",  J. Am. Chem. Soc., 133(18), 2011, 6922-6925.


12. Ping Ding, Cheng-Che Chu, Yingping Zou, Dequan Xiao,Chunyue Pan,Chain-Shu Hsu"New Low Bandgap Conjugated Polymer Derived from 2, 7-Carbazole and 5, 6-Bis(octyloxy)-4, 7-Di(thiophen-2-yl) Benzothiadiazole: Synthesis and Photovoltaic Properties", J. Appl. Polym. Sci., 123(1), 2010, 99-107.

11. Xiangqian Hu, Dequan Xiao, Shahar Keinan, Weitao Yang, Michael J. Therien, Koen Clays and David N. Beratan, "Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas-Kuhn Sum Rules", J. Phys. Chem. C, 114(5), 2010,2349-2359.

10. Jing Sha, Kunhua Lin, Yongchao Zhao, Ming Liu, Bo Jiang, Dequan Xiao, and Qinjian Yin, "Study on the Aggregation Morphology of Side-Chain Azocomplex Synthesized by Ionic Self-Assembly", Acta Chim. Sin.68(20), 2010,2111-2118.

9. Kunhua Lin, Jing Sha, Yongchao Zhao, Ming Liu, Bo Jiang, Dequan Xiao, and Qinjian Yin, "Synthesis and Characterization of Azobenzene Chromophore Containing Polymeric Nanospheres", Chem. J. Chinese U., 31(10), 2010,2067-2073. (*Corresponding authors) 


8. Zhiwei Lin, Candace M. Lawrence, Dequan Xiao, Victor V. Kireev, Spiros S. Skourtis, Jonathan L. Sessler, David N. Beratan and Igor V. Rubtsov, "Modulating Unimolecular Charge Transfer by Exciting Bridge Vibrations", J. Am. Chem. Soc., 131(50), 2009, 18060-18062.

Featured in the Research Highlights of Nature Chemistry and by the Science & Technology Concentrates of Chemical & Engineering News.

7. Dequan Xiao, Spiros S. Skourtis, Igor V. Rubtsov and David N. Beratan, "Turning Charge-Transfer On and Off in a Molecular Interferometer with Vibronic Pathways", Nano Lett., 9(5), 2009, 1818-1823.

6. David N. Beratan, Spiros S. Skourtis, Ilya A. Balabin, Alexander Balaeff, Shahar Keinan, Ravindra Venkatramani and Dequan Xiao, "Steering Electrons on Moving Pathways",Acc. Chem. Res., 40(10), 2009, 1669-1678.

5. Bo Liu, Hamed Najari, Chunxue Pan, Mario Leclerc, Dequan Xiao, Yingping Zou, "New Low Bandgap Dithienylbenzothiadiazole Based Copolymers: Synthesis and Photovoltaic Properties", Macromol. Rapid Comm., 31(4), 2009, 391-398.

2008 and before

4. Dequan Xiao, Felipe A. Bulat, Weitao Yang and David N. Beratan, "A Donor-Nanotube Paradigm for Nonlinear Optical Materials", Nano Lett., 8(9), 2008, 2814–2818.

3. Dequan Xiao, Weitao Yang and David N. Beratan, "Inverse Molecular Design in a Tight-Binding Framework", J. Chem. Phys., 129(4), 2008, 044106.

2. Dequan Xiao, Deben Chen, Zonghua Zhou and Anyong Zhong, "Three-group Type Mechanism in the Curing Behavior of Polyacrylate and Blocked Toluene Diisocyanate", J. Appl. Polym. Sci., 83, 2002, 112-120.

1. Anyong Zhong, Deben Chen, Dequan Xiao and Zonghua Zhou, "Preparation and Curing Behavior of Blocked Isocyanate Crosslinkers", Polym. Mater. Sci. Eng. (Chinese), 16, 2000, 32-35.

Academic Services

Journal reviewer: Journal of Physical Chemistry, Journal of Materials Chemistry, Journal of Mathematical Bioscience, Journal of Applied Polymer Science, Journal of Molecular Modeling, RSC Advances.

Conference organizer: Associate chair for Gordon Research Seminars – Vibrational Spectroscopy in 2014.

Professional Memberships

Member, American Chemical Society.

Member, American Physical Society.

Member, Sigma Xi, the Scientific Research Society.

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