:!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01//EN" " http://www.w3.org/TR/html4/strict.dtd"> Dequan Xiao's Research Group: Publications

Publications



106. Michael Orsini, Johnny Chang, Laurene Petitjean, David Landofi, William Schwartz, Lin Zhang, Zhaohui Tong, Paul T. Anastas, and Dequan Xiao, "Design Heterogeneous Catalysts for Lignin Degradation Guided by Inverse Molecular Design Theory", Manuscript, 2022, to be submitted.

105. Xiao Zhang, Yao Xu, Yang Liu, Liang Niu, Yanan Diao, Zirui Gao, Bingbing Chen, Jinglin Xie, Mingshu Bi, Meng Wang, Dequan Xiao, Ding Ma, and Chuan Shi, "A novel Ni-MoCxOy interfacial catalyst for syngas production via the chemical looping dry reforming of methane", Chem, 2022, in press

104. Hao-Xin Liu, Jin-Ying Li, Xuetao Qin, Chao Ma, Wei-Wei Wang, Kai Xu, Han Yan, Dequan Xiao, Chun-Jiang Jia, Qiang Fu and Ding Ma, "Ptn-Ov synergistic sites on MoOx/gamma-Mo2N heterostructure for low-temperature reverse water-gas shift reaction", Nature Communications, 13, 2022, 5800

103. Zhimin Jia, Xuetao Qin, Yunlei Chen, Xiangbin Cai, Zirui Gao, Mi Peng, Fei Huang, Dequan Xiao, Xiaodong Wen, Ning Wang, Zheng Jiang, Wu Zhou, Hongyang Liu, and Ding Ma, "Fully-exposed Pt-Fe cluster for efficient preferential oxidation of CO towards hydrogen purification", Nature Communications, 13, 2022, 6798

102. Fei Huang, Mi Peng, Yunlei Chen, Xiangbin Cai, Xuetao Qin, Ning Wang, Dequan Xiao, Li Jin, Guoqing Wang, Xiaodong Wen, Hongyang Liu, and Ding Ma, "Low Temperature Acetylene Semi-Hydrogenation over the Pd1-Cu1 Dual-Atom Catalyst", Journal of American Chemical Society, 144(40), 2022, 18485-18493

101. Zhaohui Yin, Kun Zhang, Na Ma, Xi Liu, Zhen Yin, Hong Wang, Xue Yang, Ye Wang, Xuetao Qin, Yuchen Deng, Yumei Zheng, Lili Wang, Jianxin Li, Zongwei Xu, Na Tang, Bowen Cheng, Dequan Xiao, and Ding Ma, "Catalytic Membrane Electrode with Co3O4 Nanoarrays for Simultaneous Recovery of Water and Hydrogen Energy from Wastewater", Science China Materials, 2022

100. Danyang Cheng, Meng Wang, Dequan Xiao, Ding Ma "Cu/Mo2CT interface drives CO2 hydrogenation to methanol", Matter, 5(8), 20222469-2471.

99. Qi Zhang, Meng Wang, Bo Sun, Chaoquan Hu, Dequan Xiao, and Ding Ma, "Catalytic strategies for Upvaluing Plastic Wastes", Chem, 11(8), 2022, 2912-2923.

98. Yu Guo, Maolin Wang, Qingjun Zhu, <>Dequan Xiao, Ding Ma, "Ensemble effect for single-atom, small cluster and nanoparticle catlysts", Nature Catalysis, 9(5), 2022, 766-776.

97. Ruochen Cao, Mei-Qi Zhang, Chaoquan Hu, Dequan Xiao, Meng Wang, and Ding Ma, "Catalytic Oxidation of Polystyrene to Aromatic Oxygenates over Graphitic Carbon Nitride Catalyst", Nature Communications, 13, 2022, 4809.

96. Zhimin Jia, Mi Peng, Xiangbin Cai, Yunlei Chen, Xiaowen Chen, Fei Huang, Linmin Zhao, Jiangyong Diao, Ning Wang, Dequan Xiao, Xiaodong Wen, Zheng Jiang, Hongyang Liu, and Ding Ma, "Fully Exposed Platinum Clusters on Nanodiamond/Graphene Hybrid for efficient low-temperature CO oxidation", ACS Catalysis, 12(15), 2022, 9602-9610.

95. Xian Zhou, Xiaofeng Gao, Mingjie Liu, Zirui Gao, Xuetao Qin, Wenhao Xu, Shitong Ye, Wenhua Zhou, Haoan Fan, Jing Li, Shurui Fan, Lei Yang, Jie Fu, Dequan Xiao, Lili Lin, Ding Ma, and Siyu Yao, "Photocatalytic Dehydrogenative C-C Coupling of Acetonitrile to Succinonitrile", Nature Communications, 13, 2022, 4379.

94. Fanchi Meng, Xuetao Qin, Lini Yang, Fei Huang, Jiangyong Diao, Xiangbin Cai, Di Zhang, ling Li, Pengbo Zhu, Mi Peng, Ning Wang, Dequan Xiao, Lixin Xia, Hongyang Liu, and Ding Ma, "Fully-exposed Pd cluster catalyst: an excellent catalytic antibacterial nanomaterial", Small, 18(33), 2022, 2203283.

93. Mi Peng, Dequan Xiao, and Ding Ma, "Envisioning Quantitative Catalytic Superiority of Interfacial Sites in Three Dimensions", Chem, 8(4), 2022, 892-894.

92. Fei Huang, Mi Peng, Yunlei Chen, Zirui Gao, Xiangbin Cai, Jinglin Xie, Dequan Xiao, Li Jin, Guoqing Wang, Xiaodong Wen, Ning Wang, Wu Zhou, Hongyang Liu, and Ding Ma, "Insight into the Activity of Atomically Dispersed Cu Catalysts for Semihydrogenation of Acetylene: Impact of Coordination Environments", ACS Catalysis, 12(1), 2022, 48-57.

91. Jiliang Ma, Yancong Li, Hang Su, Dongnv Jin, Gaojie Jiao, Hang Su, Dequan Xiao, Runcang Sun "Single-atom zinc catalyst for co-production of hydrogen and fine chemicals over soluble biomass solution", Advanced Powder Materials, 2022, 100058.

90. Danyang Cheng, Meng Wang, Lipeng Tang, Zirui Gao, Xuetao Qin, Yongjun Gao, Dequan Xiao, Wu Zhou, Ding Ma, "Catalytic Synthesis of Formamides by Integrating CO2 Capture and Morpholine Formylation on Supported Iridium Catalyst", Angewandte Chemie, 2022, e202202654.

89. Fubo Gu, Xuetao Qin, Mengwei Li, Yao Xu, Song Hong, Mengyao Ouyang, Georgios Giannakakis, Sufeng Cao, Mi Peng, Jinling Xie, Meng Wang, Dongmei Han, Dequan Xiao, Xiayan Wang, Zhihua Wang, Ding Ma, "Selective Catalytic Oxidation of Methane to Methanol in Aqueous Medium over Copper Cations Promoted by Atomically Dispersed Rhodium on TiO2", Angewandte Chemie, 61(18), 2022, e202201540.

88. Linmin Zhao, Xuetao Qin, Xirui Zhang, Xiangbin Cai, Fei Huang, Zhimin Jia, Jiangyong Diao, Dequan Xiao, Zheng Jiang, Ruifeng Lu, Ning Wang, Hongyang Liu, Ding Ma, "A Magnetically Separable Pd Single-Atom Catalyst for Efficient Selective Hydrogenation of Phenylacetylene", Advanced Materials, 34(20), 2022, 2110455.

87. Jing-He Yang, Mi Peng, Dan-Dan Zhai, Dequan Xiao, Zhang-Jie Shi, Siyu Yao, Ding Ma, "Fixation of N2 into Value-Added Organic Chemicals", ACS Catalysis, 12(5), 2022, 2898-2906.

86. Yang Liu, Yong Chen, Zirui Gao, Xiao Zhang, Lejian Zhang, Meng Wang, Bingbing Chen, Yanan Diao, Yilong Li, Dequan Xiao, Xinping Wang, Ding Ma, ChuanShi, "Embedding high loading and uniform Ni nanoparticles into silicalite-1 zeolite for dry reforming of methane", Applied Catalysis B: Environmental, 307(15), 2022, 121202.

85. FanChi Meng, Mi Peng, Yunlei Chen, Xiangbin Cai, Fei Huang, Lini Yang, Xiao Liu, Tao Li, Xiaodong Wen, Ning Wang, Dequan Xiao, Hong Jiang, Lixin Xia, Hongyang Liu, Ding Ma, "Defect-rich graphene stabilized atomically dispersed Cu3 clusters with enhanced oxidase-like activity for antibacterial applications", Applied Catalysis B: Environmental, 301, 2022, 120826.

84. Mi Peng, Zhimin Jia, Zirui Gao, Ming Xu, Danyang Cheng, Meng Wang, Chengyu Li, Linlin Wang, Xiangbin Cai, Zheng Jiang, Hong Jiang, Ning Wang, Dequan Xiao, Hongyang Liu, and Ding Ma, "Antisintering Pd1 Catalyst for Propane Direct Dehydrogenation with In Situ Active Sites Regeneration Ability", ACS Catalysis, 12(4), 2022, 2244-2252.

83. Yinwen Li, Meng Wang, Xingwu Liu, Chaoquan Hu, Dequan Xiao, and Ding Ma, "Catalytic Transformation of PET and CO2 into High-Value Chemicals ", Angewandte Chmie, 134(10), 2022, e202117205.


82. Fei Huang, Mi Peng, Yunlei Chen, Zirui Gao, Xiangbin Cai, Jinglin Xie, Dequan Xiao, Li Jin, Guoqing Wang, Xiaodong Wen, Ning Wang, Wu Zhou, Hongyang Liu, Ding Ma, "Insight into the Activity of Atomically Dispersed Cu Catalysts for Semihydrogenation of Acetylene: Impact of Coordination Environments", ACS Catalysis, 12(1), 2021, 48-57.

81. Zhibo Liu, Fei Huang, Mi Peng, Yunlei Chen, Xiangbin Cai, Linlin Wang, Zenan Hu, Xiaodong Wen, Ning Wang, Dequan Xiao, Hong Jiang, Hongbin Sun, Hongyang Liu, Ding Ma, "Tuning the selectivity of catalytic nitriles hydrogenation by structure regulation in atomically dispersed Pd catalysts", Nature Communications, 12, 2021, 6194.

80. Jiliang Ma, Dongnv Jin, Yancong Li, Dequan Xiao, Gaojie Jiao, Qiong Liu, Yanzhu Guo, Lingping Xiao, Xiaohong Chen, Xinze Li, Jinghui Zhou, and Runcang Sun, "Photocatalytic conversion of biomass-based monosaccharides to lactic acid by ultrathin porous oxygen doped carbon nitride", Applied Catalysis B: Environmental, 283, 2021, 119520.

79. Shaopeng Li, Minghua Dong, Mi Peng, Qingqing Mei, Yanyan Wang, Junjuan Yang, Youdi Yang, Bingfeng Chen, Shulin Liu, Dequan Xiao, Huizhen Liu, Ding Ma, Buxing Han, "Crystal-phase engineering of PdCu nanoalloys facilitates selective hydrodeoxygenation at room temperature ", Innovation,3(1), 2021, 100189.

78. Chuqiao Song, Zhaohua Wang, Zhen Yin,Dequan Xiao, and Ding Ma, "Principles and Applications of Photothermal Catalysis", Chem Catalysis,2(1),2021,52-83

77.Mi Peng, Dequan Xiao, Ding Ma, "An Electrified Insight into the Thermocatalysis in Water", Joule,11(17) 2021, 2768-2771.

76.Lili Lin, Yuzhen Ge, Hongbo Zhang, Meng Wang, Dequan Xiao, Ding Ma, "Heterogeneous Catalysis in Water", JACS Au,1(11),2021,1834-1848.

75. Peng Zhai, Yinwen Li, Meng Wang, Jinjia Liu, Zhi Cao, Jie Zhang, Yao Xu, Xingwu Liu, Yong-Wang Li, Qingjun Zhu, Dequan Xiao, Xiao-Dong Wen and Ding Ma, "Development of direct conversion of syngas to unsaturated hydrocarbons based on Fischer-Tropsch route ", Chem, 2021, accepted.

74. Linlin Wang, Jiangyong Diao, Mi Peng, Yunlei Chen, Xiangbin Cai, Yuchen Deng, Fei Huang, Xuetao Qin, Dequan Xiao, Zheng Jiang, Ning Wang, Ting Sun, XiaoDong Wen, Hongyang Liu, and Ding Ma, "Cooperative Sites in Fully Exposed Pd Clusters for Low-temperature Direct Dehydrogenation Reaction", ACS Catalysis, 2021, 11, 111469-11477.

73. Meng Wang, Dequan Xiao, and Ding Ma, "Direct Observation of the Active Sites in Methane Dehydroaromatization by NMR", CHEM, 2021, 7(6),1424-1427.

72. Mingsai Li, Lin Xin Zhong, Wei Chen, Yiming Huang, Zhongxin Chen, Dequan Xiao, Ren Zou, Liang Chen, Qi Hao, Zehao Liu, Runcang Sun, Xinwen Peng, "Regulating the electron-hole separation to promote selective oxidation of biomass using ZnS@Bi2S3 nanosheet catalyst", Applied Catalysis. B: Environmental, 2021, 292, 120180.

71. Emily Z. Wang, Yigui Wang, and Dequan Xiao, "Polymer Nanocomposites for Photocatalytic Degradation and Photo-Induced Utilizations of Azo-Dyes" Polymers, 2021,13(8),1215.

70. Qian Zhuang, Na Ma, Zhaohui Yin, Xue Yang, Zhen Yin, Jian Gao, Yao Xu, Zirui Gao, Hong Wang, Jianli Kang, Dequan Xiao, Jianxin Li, Xifei Li, Ding Ma, "Rich Surface Oxygen Vacancies of MnO2 for Enhancing Electrocatalytic Oxygen Reduction and Oxygen Evolution Reactions", Advanced Energy and Sustainability Research, 2021, online.

69. Xiaowen Chen , Mi Peng , Xiangbin Cai , Yunlei Chen , Zhimin Jia , Yuchen Deng , Bingbao Mei , Zheng Jiang, Dequan Xiao , Xiaodong Wen , Ning Wang , Hongyang Liu, Ding Ma, "Regulating Coordination Number in Atomically Dispersed Pt Species on Defect-Rich Graphene for n-Butane Dehydrogenation Reaction" Nature Communications,2021,12(1), 1-9.

68. Danielle S. Hanson, Yigui Wang, Xinrui Zhou, Erik Washburn, Merve B. Ekmekci, Donovan Dennis, Amay Paripati, Dequan Xiao, Meng Zhou "Catalytic Formation of Urea from Ammonium Carbamate using a Copper(II) Complex: A Combined Experimental and Computational Study", Inorganic Chemistry, 2021,60(8),5573-5589.

67. B.Gopalakrishna, N.Nagaraju, Krishna Ventakesh, Dequan Xiao, N.Kathyayini "Studies on the influence of weight percentage of multiwalled carbon nanotubes in Mn/Ni/Co nanocomposites for hybrid supercapacitors", Inorganic Chemistry Communications,2021,124,108371.

66. Haiping Gao, Yigui Wang, Moyosore Alfolabi, Dequan Xiao, Yongsheng Chen "Incorporation of Cellulose Nanocrystal into Graphene Oxide Membranes for Efficient Antibiotics Removal at High Nutrients Recovery", ACS Applied Materials and Interface 2021,13(12), 14102-14111.

65. Lawrence M Pratt, Jihyun Kim, Ho-Yin Lo, Dequan Xiao, "Brown Grease Pyrolysis under Pressure: Extending the Range of Reaction Conditions and Hydrocarbon Product Distributions", Fuel, 2020, 289, 119782.

64. Mi Peng, Chunyang Dong, Rui Gao, Dequan Xiao, Hongyang Liu, Ding Ma "Fully-Exposed Cluster Catalyst: Towards Rich Surface Sites and Full Atom Utilization Efficiency", ACS Central Science, 2021,7(2), 262-273.

63. Huizhu Cai, Bingbing Chen, Xiao Zhang, Yuchen Deng, Dequan Xiao, Ding Ma, and Chuan Shi,"Highly Active Sites of Low Spin FeIIN4 Species: the Identification and the ORR Performance", Nano Research,14, 2020,122-130.


62. Xiao Zhang, Yang Liu, Mengtao Zhang, Tao Yu, Bingbing Chen, Yao Xu, Mark Crocker, Xiaobing Zhu, Yuchen Zhu, Rongming Wang, Dequan Xiao, Mingshu Bi, Ding Ma, Chuan Shi "Synergy Between beta-Mo2C Nanorods and Non-thermal Plasma for Selective CO2 Reduction to CO", Chem,6(12),2020,3312-3328.

61. Deval Prasad Bhattarai, Pashupati Pokharel, and Dequan Xiao, "Surface Functionalization of Polymers", Book Chapter in Gutierrez T. J. (eds), Reactive and Functional Polymers Volume Four, Springer, Cham. 2020.

60. Hanxi Bao, William J. Sagues, Yigui Wang, Shunchang Yang, Dequan Xiao, and Zhaohui Tong, "Depolymerization of Lignin to Monophenolics by Ferrous/Persulfate Reagent Under Mild Conditions", ChemSusChem,13, 2020,6582-6593.

59. Chunyang Dong, Yinlong Li, Danyang Cheng, Mengtao Zhang, Jinjia Liu, Yang-Gang Wang, Dequan Xiao, and Ding Ma "Supported Metal Clusters: Fabrication and Application in Heterogeneous Catalysis", ACS Catalysis,10(19), 2020,11011-11045.

58. Jiliang Ma, Dongnv Jin, Yancong Li, Dequan Xiao, Gaojie Jiao, Qiong Liu, Yanzhu Guo, Lingping Xiao, Xiaohong Chen, Xianze Li, Jinghui Zhou, and Runcang Sun "Photocatalytic conversion of biomass-based monosaccharides to lactic acid by ultrathin porous oxygen doped carbon nitride", Applied Catalysis B: Environmental,283,2020,119520.

57. Chuqiao Song, Xi Liu, Ming Xu, Daniel Masi, Yigui Wang, Yuchen Deng, Mengtao Zhang, Xuetao Qin, Kai Feng, Jie Yan, Jing Leng, Zhaohua Wang, Yao Xu, Binhang Yan, Shengye Jin, Dongsheng Xu, Zhen Yin, Dequan Xiao, Ding Ma "Photothermal Conversion of CO2 with Tunable Selectivity Using Fe-based Catalysts: From Oxide to Carbide" ACS Catalysis,10(18) 2020,10364-10374.

56. Jijiao Zeng, Zhaohui Tong, Hanxi Bao, Nusheng Chen, Fei Wang, Yigui Wang, Dequan Xiao, "Controllable Degradation of Lignin Using Carbocatalyst Graphene Oxide Under Mild Conditions" Fuel 267, 2020, 1171000.


55. Xiaohui He, Yuchen Deng, Ying Zhang, Qian He, Dequan Xiao, Mi Peng, Yue Zhao, Hao Zhang, Rongchang Luo, Tao Gan, Hongbing Ji, and Ding Ma, "Mechanochemical Kilogram-Scale Synthesis of Noble Metal Single-Atom Catalysts" Cell Reports Physical Science, 2019, 100004.

54. Trevor Callahan, Daniel Masi, and Dequan Xiao, "Designing Catalytic Sites on Surfaces with Optimal H-Atom Binding via Atom Doping Using the Inverse Molecular Design Approach" Journal of Physical Chemistry B, 2019, 123(48), 10252-10259.

53. Jia-Jia Yang, Xiang-Yang Liu, Wei-Hai Fang, Dequan Xiao, and Ganglong Cui, "Photoinduced Carrier Dynamics at the Interface of Black Phosphorus and Bismuth Vanadate" Journal of Physical Chemistry A, 2019, 123(46), 10019-10029.

52. Fei Huang, Yuchen Deng, Yunlei Chen, Xiangbin Cai, Mi Peng, Zhimin Jia, Jinglin Xie, Dequan Xiao, Xiaodong Wen, Ning Wang, Zheng Jiang, Hongyang Liu, and Ding Ma "Anchoring Cu1 species over nanodiamond-graphene for semi-hydrogenation of acetylene" Nature Communications, 2019, 10(1), 1-7.

51. Yuchen Deng, Yuzhen Ge, Ming Xu, Qiaolin Yu, Dequan Xiao, Siyu Yao, and Ding Ma "Molybdenum carbide: controlling the geometric and electronic structure of noble metals for the activation of O-H and C-H bonds" Accounts of Chemical Research, 2019, 52(12), 3372-3383.

50. Renxi Jin, Mi Peng, Ang Li, Yuchen Deng, Zhimin Jia, Fei Huang, Yunjian Ling, Fan Yang, Xiaodong Han, Dequan Xiao, Zheng Jiang, Hongyang Liu, and Ding Ma, "Low Temperature Oxidation of Ethane to Oxygenates by Oxygen over Iridium-Cluster Catalysts" Journal of Americal Chemical Society, 2019, 141(48), 18921-18925.

49. Siwei Li, Jinghe Yang, Chuqiao Song, Qingjun Zhu, Dequan Xiao, Ding Ma "Iron Carbides: Control Synthesis and Catalytic Applications in COx Hydrogenation and Electrochemical HER" Advanced Materials, 2019, 1901796.

48. Xiaohui He, Qian He, Yuchen Deng, Mi Peng, Hongyu Chen, Ying Zhang, Siyu Yao, Mengtao Zhang, Dequan Xiao, Ding Ma, Binghui Ge, and Hongbing Ji "A versatile route to fabricate single atom catalysts with high chemoselectivity and regioselectivity in hydrogenation" Nature Communications, 2019, 10, 3663.

47. Pengqi Yan, Wenhan Guo, Zibin Liang, Wei Meng, Zhen Yin, Siwei Li, Mengzhu Li, Mengtao Zhang, Jie Yan, Dequan Xiao, Ruqiang Zou, Ding Ma "Highly efficient K-Fe/C catalysts derived from metal-organic frameworks towards ammonia synthesis" Nano Research, 2019, 1-7.

46. Jiayun Zhang, Yuchen Deng, Xiangbin Cai, Yunlei Chen, Mi Peng, Zhimin Jia, Zheng Jiang, Pengju Ren, Siyu Yao, Jinglin Xie, Dequan Xiao, Xiaodong Wen, Ning Wang, Hongyang Liu, and Ding Ma "Tin Assisted Fully Exposed Platinum Clusters Stabilized on Defect-Rich Graphene for Dehydrogenation Reaction" ACS Catalysis, 2019, 9(7), 5998-6005.

45. Yao Xu, Jing Li, Wenjing Li, Weizhen Li, Xiaochen Zhang, Yue Zhao, Jinglin Xie, Xiaoping Wang, Xi Liu, Yongwang Li, Dequan Xiao, Zhen Yin, Yong Cao, and Ding Ma "Direct converion of CO and H2O into liquid fuels under mild conditions"Nature Communications, 10, 2019, 1389.

44. Zhaoxuan Wu, Bing Yang, Shu Miao, Wei Liu, Jinglin Xie, Sungsik Lee, Michael J. Pellin, Dequan Xiao, Dangsheng Su, and Ding Ma "Lattice Strained Ni-Co alloy as a High-Performance Catalyst for Catalytic Dry Reforming of Methane"ACS Catalysis, 2019,9, 2693-2700.

43. Pashuapati Pokharel, Dequan Xiao, Folarin Erogbogbo, Ozgur Keles "A novel approach for creating conductive network structure in polyurethane nanocomposites using a hybrid of graphene nanoplatelets, carbon black and multi-walled carbon nanotubes"Composites Part B: Engineering, 2019,161, 169-182.



42. Jiliang Ma, Zewei Liu, Junlong Song, Linxin Zhong, Dequan Xiao, Hongxia Xi, Xuehui Li, Run-Cang Sun and Xinwen Peng "Au@h-Al2O3 analogic yolk-shell nanocatalyst for highly selectively synthesis of biomass-derived D-xylonic acid via regulation of structure effect"Green Chemistry, 2018,20, 5188-5195.

41. Siyu Yao, Dequan Xiao, Ding Ma, "Observing How Fischer-Tropsch Synthesis Catalysts Work at the Nanoscale via Operando STXM" (Preview) Chem (Cell Press), 2018,4, 2493-2495.

40. Fei Huang, Yuchen Deng, Yunlei Chen, Xiangbin Cai, Mi Peng, Zhimin Jia, Pengju Ren, Dequan Xiao, Xiaodong Wen, Ning Wang, Hongyang Liu, and Ding Ma, "Atomically Dispersed Pd on Nanodiamond/Graphene Hybrid for Selective Hydrogenation of Acetylene" Journal of American Chemical Society, 2018, 140 (41), 13142-13146.


39. Yang Li, Liyuan Kuang, Dequan Xiao, Appala Raju Badireddy, Maocong Hu, Shiqiang Zhuang, Xianqin Wang, Eon Soo Lee, Taha Marhaba, and Wen Zhang, "Hydrogen Production from Organic Fatty Acids using Carbon-Doped TiO2 Nanoparticles under Visible Light Irradiation" International Journal of Hydrogen Energy, 2018, 43, 4335-4346.



38. Yueshen Wu, Benjamimn Rudshteyn, Ingolf Warnke, Dequan Xiao, Victor S. Batista, "Mechanistic study of CO/CO 2 conversion catalyzed by a biomimetic Ni(II)-iminothiolate complex" International Journal of Quantum Chemistry, 2017, Early View Article.

37. Laurene Petitjean, Raphael Gagne, Evan S. Beach, Jason An, Paul T. Anastas, and Dequan Xiao, "Quantum Chemistry Analysis of Reaction Thermodynamics for Hydrogenation and Hydrogenolysis of Aromatic Biomass Model Compounds", ACS Sustainable Chemistry and Engineering, 2017, 5(11), 10371-10378.

36. Dequan Xiao and Trevor Callahan, "The role of atomic orbitals of doped earth-abundant metals on designed copper catalytic surfaces", 2017, arXiv preprint arXiv:1701.04333.

35. Dequan Xiao, Rui Hu, "A Tutorial of the Inverse Molecular Design Theory in Tight-Binding Frameworks and Its Applications", Chapter 8, in Handbook of Green Chemsitry V10 - Tools for Green Chemistry, 2017.



34. 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.

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, 4347¨C4356.

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 ¦Â-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.


39. Dequan Xiao, "Inverse Molecular Design of Green Catalysts for Converting Biomass into Value-Added Chemicals", Invited Seminar at Dalian Chemical Physics Institute (Dalian, China), June 28, 2019.

38. Dequan Xiao, "Inverse Molecular Design of Green Catalysts for Converting Biomass into Value-Added Chemicals", Invited Seminar at Huzhou University (Huzhou, China), June 23, 2019.

37. Dequan Xiao, "Ligand Design for Parkinson's Disease and Leukemia Cancer Studies by Integrating Computational Chemistry and Experimental Approaches", Invited Seminar at New Haven ACS Local Meeting, February 13, 2019.

36. Dequan Xiao, "Inverse Molecular Design of Green Catalysts for Converting Biomass into Value-Added Chemicals", Invited Seminar at Brown University, February 1, 2019.

35. Dequan Xiao, "Inhibitor design for the UCHL1 enzyme by integrating computational chemistry and experimental approaches", Invited Seminar at Wesleyan University, October 1, 2018.

34. Dequan Xiao, "Inverse Molecular Design Theory and Electron Transfer in Catalysis", Invited Seminar at Southern University of Science and Technology (Shenzhen, China), July 3, 2018.

33. Dequan Xiao, "Inverse Molecular Design Theory and Electron Transfer in Catalysis", Invited Seminar at South China University of Technology (Guangzhou, China), July 2, 2018.

32. Dequan Xiao, "Inverse Molecular Design Theory and Electron Transfer in Catalysis", Invited Seminar at Central South University (Changsha, China), June 28, 2018.

31. Dequan Xiao, "Inverse Molecular Design Theory and Electron Transfer in Catalysis", Invited Seminar at Peking University (Beijing, China), June 27, 2018.

30. Dequan Xiao, "Inverse Molecular Design Theory and Electron Transfer in Catalysis", Invited Seminar at Beijing Normal University (Beijing, China), June 26, 2018.

29. Dequan Xiao, "Inverse Molecular Design Theory and Electron Transfer in Catalysis", Invited Seminar at ShanghaiTech University (Shanghai, China), June 24, 2018.

28. Dequan Xiao, "Inverse Molecular Design Theory and Electron Transfer in Catalysis", Invited Seminar at Shanghai University for Science and Technology (Shanghai, China), June 24, 2018.

27. Dequan Xiao, "Inverse Molecular Design Theory in Catalysis and Ab Initio Quantum Chemistry Simulations of Vibrational SFG Spectra", Invited Seminar at Fudan University (Shanghai, China), June 15, 2018.

26. Dequan Xiao, "Inverse Molecular Design Theory and Electron Transfer in Catalysis", Invited Seminar at Nanjing University (Nanjing, China), June 14, 2018.

25. Dequan Xiao, "De Novo Design of Molecular Inhibitors for Parkinson's Disease Study and Fabrication of Photo-Deformable Polymer Nanospheres", ACS Student Club Seminar, University of New Haven, October 5, 2017.

24. Dequan Xiao, "De Novo Design of Molecular Inhibitors for Parkinson's Disease Study and Fabrication of Photo-Deformable Polymer Nanospheres", Biomedical Engineering Seminar, University of New Haven, October 5, 2017.

23. Dequan Xiao, "Designing Heterogeneous Catalysts for Biomass Conversion: Inverse Molecular Design and Orbital-Specific Binding Energy Analysis", 1st New England Energy Research Forum "Materials and Processes for Clean Energy", Worcester Polytechnic Institute, June 27, 2017.

22. Dequan Xiao, "Drive the Discovery of Green Catalysts for Biomass Conversion Using Inverse Molecular Design Approaches", Chemistry Department Seminar, Shenzhen University, June 19, 2017.

21. Dequan Xiao, "Drive the Discovery of Green Catalysts for Biomass Conversion Using Inverse Molecular Design Approaches", Invited Chemistry College Seminar, Sichuan University (China), June 14, 2017.

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", Invited Seminar at Department of Chemical Engineering, University of Rhode Island, February 18, 2016.

15. Dequan Xiao, "Prologue of Inverse Molecular Design of Green Catalysts for Biomass Conversion", Invited Seminar in Physical Chemistry Club, 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.


19. Dequan Xiao, "Designing Green Catalysts for Biomass Conversion using Inverse Molecular Design Approaches", ASEE Summer School for Chemical Engineering Faculty, North Carolina State University, July 28-August 03, 2017.

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.