Publications




38. Dequan Xiao and Trevor Callahan, "The role of atomic orbitals of doped earth-abundant metals on designed copper catalytic surfaces", 2017, submitted.



37. Joseph Daou, Jason An, and Dequan Xiao, "Interaction of Protein and RNA during Mutations", 2016, to be submitted.

36. Weixin Huang, Shiran Zhang, Yu Tang, Yuting Li, Luan Nguyen, Yuanyuan Li, Junjun Shan, Dequan Xiao, Raphael Gagne, Anatoly I. Frenkel, Franklin (Feng) Tao, "Low-Temperature Transformation of Methane to Methanol on Pd1O4 Single Sites Anchored on the Internal Surface of Microporous Silicate", Angew. Chem. Int. Ed.,, 43, 2016 13639-13643.

35. Raphael Gagne, Laurene Petitjeana, Evan S. Beach, Paul T. Anastas, and Dequan Xiao, "Exploring the Mildest Conditions for the Conversion of Lignin Biomass via Hydrotreating Reactions", Green Chemistry, 2016, to be submitted.

34. Dequan Xiao, Rui Hu, "A Tutorial of the Inverse Molecular Design Theory in Tight-Binding Frameworks and Its Applications", Book Chapter (Invited), 2016.

33. Aimin Ge, Benjamin Rudshteyn, Brian T. Psciuk, Dequan Xiao, Jia Song, Chantelle L. Anfuso, Allen M. Ricks, Victor S. Batista, and Tianquan Lian, "Surface-Induced Anisotropic Binding of a Rhenium CO2-Reduction Catalyst on Rutile TiO2(110) Surfaces", Journal of Physical Chemistry C, 120(37), 2016, 20970-20977.

32. Laurene Petitjean, Raphael Gagne, Evan S. Beach, Dequan Xiao, and Paul T. Anastas, "Highly Selective Hydrogenation and Hydrogenolysis using a Copper doped Porous Metal Oxide Catalyst", Green Chemistry, 18(1), 2016, 150-156.



31. Jun Yuan, Yingping Zou, Ruili Cui, Yi-Hsiang Chao, Zaiyu Wang, Mingchao Ma, Yuehui He, Yongfang Li, Amanda Rindgen, Wei Ma, Dequan Xiao, Zhishan Bo, Xinjun Xu, Lidong Li, and Chain-Shu Hsu, "Incorporation of Fluorine onto Different Positions of the Donor Unit: Influence on Photovoltaic Properties", Macromolecules, 48 (13), 2015, 4347C4356.

30. Brian T. Psciuk, Mirabelle Premont-Schwarz, Benjamin Koeppe, Sharon Keinan, Dequan Xiao, Erik T. J. Nibbering, and Victor S. Batista, "The O-H Stretching Mode of Aromatic Alcohols as an Ultrafast Local Probe of Photoacidity in Hydrogen-Bonded Complexes", Journal of Physical Chemistry A, April 16, 2015

29. Li Fu, Zhuguang Wang, Brian T. Psciuk, Dequan Xiao, Victor S. Batista, Elsa C. Y. Yan, Characterization of Parallel -sheets at Interfaces by Chiral Sum Frequency Generation Spectroscopy,in: Journal of Physical Chemistry Letters, 6,, 2015, 1310-1315.



28. Cheng Jin, Taoran Zhang, Lingyu Wang, Tinglian Yuan, Bo Jiang, Dequan Xiao and Qinjian Yin,"Photoinduced Deformation of Hollow Nanospheres Formed by the Self-Assembly of Amphiphilic Random Copolymers and Small Azo Molecules", in: RSC Advances, 4, 2014, 45890-45894.

27. Dequan Xiao and Evan S. Beach,"Green Catalysts for Producing Liquid Fuels from Lignocellulosic Biomass", in: Worldwide Trends in Green Chemistry Education, eds V. Zuin and L. Mammino, Royal Society of Chemistry, Cambridge, 978-1-84973-949-8, 2014, in press.

26. Omar F. Mohammed, Dequan Xiao, Victor S. Batista, and Erik T. J. Nibbering, "Excited-State Intramolecular Hydrogen Transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) Characterized by Ultrafast Electronic and Vibrational Spectroscopy and Computational Modeling", Journal of Physical Chemistry A, 118 , (17), 2014, 8216-8223.

25. Cheng Jin, Taoran Zhang, Fangzhuan Liu, Lingyu Wang, Qinjian Yin*, and Dequan Xiao*, "Fabrication of Size Controllable Polymeric Hollow Nanospheres Containing Azo Functional Groups via Ionic Self-Assembly", RSC Advances, 4, 2014, 8216-8223.

24. Dequan Xiao*, Ingolf Warnke, Jason Bedford, and Victor S. Batista, "Inverse Molecular Design for Materials Discovery", RSC Specialist Periodical Report Chemical Modelling, 10, 2014, 1-31.


23. Chetan Poojari, Dequan Xiao, Birgit Strodel, and Victor S. Batista, "Membrane Permeation Induced by Aggregates of Human Islet Amyloid Polypeptides", Biophysical Journal, 105, 2013, 2323-2332.

22. Fabrizio Messina, Mirabelle Premont-Schwarz, Olivier Braem, Dequan Xiao, Victor S. Batista, Erik T. J. Nibbering, and Majed Chergui, "Ultrafast Solvent-Assisted Electronic Level Crossing in 1-Naphthol", Angewandte Chemie International Edition, 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 β-Sheets at Interfaces", Journal of American Chemical Society, 135, 2013, 3592-3598. († Co-first authors)


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)", Journal of Physical Chemistry C, 116(45), 2012, 24107-24114. († Co-first authors)

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", Journal of Applied Polymer Science 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", Journal of Molecular Biology, 421, 2012, 537-547.


16. Dequan Xiao*, Lauren A. Martini, Robert C. Snoeberger III, Robert H. Crabtree*, and Victor S. Batista*, "Inverse Design and Synthesis of acac-Coumarin Achors for Robust TiO2 Sensitization", Journal of the American Chemical Society, 133(23),2011, 9014-9022.

15. Chantelle Aufuso, Robert C. Snoeberger III, Allen Ricks, Weimin Liu, Dequan Xiao, Victor S. Batista, and Tianquan Lian, "Covalent Attachment of A Rhenium Bipyridyl CO2 Reduction to Rutile TiO2", Journal of the American Chemical Society, 133(18), 2011, 6922-6925.

14. Mirabelle Premont-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", Journal of Physical Chemistry A, 115(38), 2011, 0511-10516.

13. Dequan Xiao, Mirabelle Premont-Schwarz, Erik T. J. Nibbering, and Victor S. Batista, "Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media", Journal of Physical Chemistry A, 115(38),2011, 10511-10516


12. Kunhua Lin, Jing Sha, Yongchao Zhao, Ming Liu, Bo Jiang, Dequan Xiao*, and Qinjian Yin*, "Synthesis and Characterization of Azobenzene Chromophore Containing Polymeric Nanospheres", Chemical Journal of Chinese Universities, 31(10), 2010, 2067-2073.

11. 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 Chimica Sinica 68(20), 2010, 2111-2118.

10. Ping Ding, Cheng-Che Chu, Yingping Zou, Dequan Xiao, Chunyue Pan, and 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", Journal of Applied Polymer Science, 123(1), 2012, 99-107.

9. Xiangqian Hu, Dequan Xiao, Shahar Keinan, Inge Asselbergs, Weitao Yang, Michael J. Therien, Koen Klays and David N. Beratan, "Predicting The Frequency Disperson of Electronic Hyperpolarizabilities on The Basis of Absorption Data and Thomas-Kuhn Sum Rules", Journal of Physical Chemistry C, 114(5), 2010, 2349-2359.


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", Journal of the American Chemical Society, 131(50), 2009, 18060-18062.

Featured in the Research Hightlights of Nature Chemistry and in the Science and Technology Concentrates of Chemical and Engineering News.

7. David N. Beratan, Spiros S. Skourtis, Ilya A. Balabin, Alexander Balaeff, Shahar Keinan, Ravindra Venkatramani, and Dequan Xiao, "Steering Electrons on Moving Pathways", Accounts of Chemical Research, 42(10),2009, 1669-1678.

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

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


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

3. Dequan Xiao, Weitao Yang, and David N. Beratan, "Inverse Molecualr Design in A Tight-Binding Framework", Journal of Chemical Physics, 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", Journal of Applied Polymer Science, 83, 2002, 112-120.

1. Anyong Zhong, Deben Chen, Dequan Xiao, and Zonghua Zhou, "The Preparation and The Curing Behavior of Blocked Isocyanate Crosslinkers", Polymer Materials Science and Engineering (Chinese), 16, 2000, 32-35.


5. Dequan Xiao, "Polymeric Nanocompositions Comprising Self-Assembled Organic Quantum Dots", USA Patent Application, 20090074958.

4. Qihai Xiao and Dequan Xiao, "Low-Smoke Halogen-Free Expansion Flame-Retarded Polyolefin Material for Electrical Plug and Its Preparing Method", China Patent, 200510101715.

3. Qihai Xiao and Dequan Xiao, "Low-Smoke Halogen-Free Expansion Flame-Retarded Polyolefin Electric-Wire External Material, Insulated Material and Its Preparing Method", China Patent, 200510101716.

2. Qihai Xiao and Dequan Xiao, "Low Smoke Non-Halogen Fire Retarding Expansive Polyolefins Electronic Wire Material and Preparation Process Thereof", China Patent, 200510121080.

1. Qihai Xiao and Dequan Xiao, "Smokeless and Halogen-Free Expanding Fire-Retardant Electric Wire Materials with Thermoplastic Elastomer and Production Thereof", China Patent, 200510121081.


20. Dequan Xiao, "Optimizing Catalytic Surfaces of Earth-Abundant Metals for Biomass Conversion Using the Inverse Molecular Design Approach", 252nd ACS National Meeting and Exposition, Philadelphia, PA, August 21-25, 2016.

19. Dequan Xiao, "Drive the Discovery of Green Catalysts for Biomass Conversion Using Inverse Molecular Design", The Marvin K. Peterson Library Faculty Lecture Series, University of New Haven, March 29, 2016.

18. Dequan Xiao, "Drive the Discovery of Green Catalysts for Biomass Conversion Using Inverse Molecular Design Approaches", New England Catalysis Society Spring Meeting, Brown University, Rhode Island, May 20, 2016.

17. Dequan Xiao, "Inverse Molecular Design of Green Catalysts for Converting Biomass Molecules into Value-Added Chemicals", 20th Annual Green Chemistry and Engineering Conference, Portland, Oregon, June 14-16, 2016.

16. Dequan Xiao, "Drive the Discovery of Green Catalysts for Biomass Conversion Using Inverse Molecular Design", Department of Chemical Engineering Seminar, University of Rhode Island, February 18, 2016.

15. Dequan Xiao, "Prologue of Inverse Molecular Design of Green Catalysts for Biomass Conversion", Physical Chemistry Club Seminar, Yale University, February 16, 2016.

14. Dequan Xiao, "Discovery of New Green Catalysts for Biomass Conversion Using Inverse Molecular Design", Fall Seminar, Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, NJ, September 23, 2015.

13. Dequan Xiao, "Exploring the Mildest Conditions for the Design of Hydrogenation and Hydorgenolysis Catalysts", 250th ACS National Meeting and Exposition, Boston, MA, August 16-20, 2015.

12. Dequan Xiao, "Exploring the Mildest Thermodynamic Conditions for the Inverse Design of Hydrogenation Catalysts", 2nd International Summit on Past and Present Research Systems of Green Chemistry, Orlando, PA, September 14-16, 2015.

11. Dequan Xiao, "Toward the Inverse Molecular Design of Green Catalysts" (Invited Workshop), International Summit on Past and Present Research Systems of Green Chemistry, Philadelphia, PA, August 25-27, 2014.

10.Dequan Xiao, "Inverse Molecular Design of Green Catalysts for Biomass Conversion" (Invited Talk), 1st International Summit on Past and Present Research Systems of Green Chemistry, Philadelphia, PA, August 25-27, 2014.

9. Dequan Xiao, "Inverse Molecular Design of Green Catalysts for Converting Lignocellulosic Biomass into Liquid Fuels", 248th ACS National Meeting and Exposition, San Francisco, CA, August 10-14, 2014.

8. Dequan Xiao and Victor S. Batista, "DC-SFG, a Divide-and-Conquer Simulation of Sum Frequency Generation Spectra", Gordon Research Conference − Vibrational Spectroscopy, University of New England, Maine, August 5-10, 2012. (A shared talk with Victor S. Batista.)

7. Dequan Xiao, Li Fu, Elsa C. Y. Yan, and Victor S. Batista, "Ab Initio Simulations of Chiral Sum Frequency Generation Spectra of Amyloid Proteins at Water/Membrane Interfaces", 242th American Chemical Society National Meeting and Exposition, Denver, CO, August 28-Sept 1, 2011.

6. Dequan Xiao, "Inverse Molecular Design for Dye-Sensitized Solar Cells", New York Theoretical and Computational Chemistry Conference, January 14, 2011.

5. Dequan Xiao, Robert C. Snoeberger III, Lauren A. Martini, Robert H. Crabtree, and Victor S. Batista, "Inverse Design of Molecular Chromophores for Dye-Sensitized Solar Cells", 240th American Chemical Society National Meeting and Exposition, Boston, MA, August 22-26, 2010.

4. Dequan Xiao, Robert C. Snoeberger III, and Victor S. Batista, "Inverse Design of Molecular Chromophores for Dye-Sensitized Solar Cells", Connecticut Quantum Chemistry Meeting at Yale University, January 22, 2010.

3. Dequan Xiao, Kunhua Lin, Qiang Fu, and Qinjian Yin, "Polymeric Nanocomposite Comprising Size-Controlled Organic Nanostructures via Copolymer-Directed Self-Assembly", American Physical Society March Meeting, Pittsburgh, PA, March 16-20, 2009.

2. Dequan Xiao, Weitao Yang, and David N. Beratan, "Inverse Molecular Design in A Tight-Binding Framework", American Physical Society March Meeting, New Orleans, LA, March 10-14, 2008.

1. Dequan Xiao, Weitao Yang, and David N. Beratan, "Inverse Molecular Design for Nonlinear Optical Materials", DARPA Predicting Real Optimized Materials (PROM) Program Review Meeting, San Francisco, CA, March 8-9, 2005.


18. Trevor S. Callahan, and Dequan Xiao, "Inverse Molecular Design of Green Catalysts for Hydrogenation and Hydrogenolysis of Biomass Molecules", Gordon Research Conference − Green Chemistry, Stowe, VT, July 31-August 05, 2016.

17. Jason An, and Dequan Xiao, "De novo Design of Inhibitors for Ubiquitin C-Terminal Hydrolases", 20th Annual Green Chemistry and Engineering Conference, Portland, Oregon, June 14-16, 2016.

16. Jason An, and Dequan Xiao, "Investigating the Binding Interactions between Ubiquitin C-Terminal Hydrolases and Inhibitors", 251th American Chemical Society National Meeting and Exposition, San Diego, CA, March 13-17, 2016.

15. Jason An, and Dequan Xiao, "Investigating the Binding Interactions between Ubiquitin C-Terminal Hydrolases and Inhibitors", Unite For Sight 13th Annual Global Health and Innovation Conference, Yale University, New Haven, CT, April 16-17, 2016.

14. Jason An, Armand Sebastian, Jun Lu, and Dequan Xiao, "Protein-DNA Interactions in Malfunctional Transcription by Molecular Dynamic Simulation", 250th American Chemical Society National Meeting and Exposition, Boston, MA August 16-20, 2015.

13. Joseph Daou, and Dequan Xiao, "Understanding Protein-RNA Interactions for Alternative Splicing During Gene Expression using Molecular Dynamic Simulations", 248th ACS National Meeting and Exposition, San Francisco, CA, August 10-14, 2014.

12. Dequan Xiao, Robert Crabtree, and Victor S. Batista, "Inverse Design of Catalysts for CO/CO2 Fuel Cells", 244th American Chemical Society National Meeting and Exposition, Philadelphia, PA, August 19, 2012.

11. Dequan Xiao and Victor S. Batista, "Studies of Proteins and Catalytic Systems at Interfaces: DC-SFG, a Divide-and-Conquer Simulation of Sum Frequency Generation spectra", Gordon Research Conference − Vibrational Spectroscopy, University of New England, Maine, August 5-10, 2012.

10. Dequan Xiao, Robert Crabtree, and Victor S. Batista, "Inverse Design of Catalysts for CO/CO2 Fuel Cells", Gordon Research Conference − Fuel Cells, Bryant University, RI, August 5-10, 2012.

9. Dequan Xiao, Robert C. Snoeberger III, Lauren A. Martini, Robert H. Crabtree, and Victor S. Batista, "Inverse Design of Molecular Chromophores for Dye-Sensitized Solar Cells", Yale Climate and Energy Spring Symposium, March 27, 2010.

8. Dequan Xiao, "Inelastic Charge Transfer in a Molecular Interferometer", Annual Meeting of Southeastern Theoretical Chemistry Association at Duke University, Durham, NC, May 15-16, 2009.

7. Dequan Xiao, Spiros S. Skourtis, Igor V. Rubtsov, and David N. Beratan, "Controlling Charge Flow with Vibronic Pathways in A Molecular Interferometer", 237th American Chemical Society National Meeting and Exposition, Salt Lake City, UT, March 22-26, 2009.

6. Dequan Xiao, Spiros S. Skourtis, Igor V. Rubtsov, and David N. Beratan, "Turning Charge Transfer On and Off Using Vibronic Coupling Pathways", Symposium on Securing Our Energy Future: Next Generation Photovoltaics and Solar Energies, University of North Carolina -- Chapel Hill, January 15-17, 2009.

4. Spiros S. Skourtis, Dequan Xiao, and David N. Beratan, "Controlled Charge-Flow in A Molecular Interfereometer", American Physical Society March Meeting, New Orleans, LA, March 10-14, 2008.

3. Xiangqian Hu, Dequan Xiao, Shahar Keinan, Weitao Yang, Michael J. Therien, Koen Clays, and David N. Beratan, "Understanding and Predicting the Frequency Dependent First-Hyperpolarizabilities Based on Linear Absorption Spectra and Generalized Sum Rules", Symposium on Photonics at the Frontiers of Science and Technology (Fitzpatrick Institute for Photonics 8th Annual Meeting), Durham, NC, October 13-14, 2008.

2. Xiangqian Hu, Dequan Xiao, Weitao Yang, and David N. Beratan, "Inverse Design for Nonlinear Optical Materials by the Linear Combination of Atomic Potentials (LCAP) Method", Symposium on Photonics at the Frontiers of Science and Technology (Fitzpatrick Institute for Photonics 6th Annual Meeting), Durham, NC, September 28-29, 2006.

1. Dequan Xiao, Weitao Yang, and David N. Beratan, "Inverse Molecular Design for Nonlinear Optical Materials", DARPA Predicting Real Optimized Materials (PROM) Program Review Meeting, San Francisco, CA, March 8-9, 2005.