Laboratory for Modeling of Exciton Kinetics in Complex Systems

江俊博士 Dr. Jun Jiang

  • 物理化学教授 Professor of Physical Chemistry
  • 中国科学技术大学 University of Science and Technology of China (USTC)
  • 化学与材料科学学院 School of Chemistry and Materials Science
  • 合肥微尺度物质科学国家实验室 Hefei National Laboratory for Physical Sciences at the Microscale
  • Email:
  • Phone: +86 (0)551 6360 0029

Welcome to Jun Jiang’s Research Group website. We are a small research group focusing on theoretical and computation chemistry, at the School of Chemistry and Materials Science, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China (USTC). Our study interests include

  1. Multi-scale Modeling Method Development (Quantum Chemistry, Molecular Mechanics, Solid State Physics)
  2. Photochemistry (Nonlinear Spectroscopy, Molecular Luminescence, bio-chemistry)
  3. Nano-electronics (Nano-materials, Nano-technology of medical diagnosis, Gene/DNA Sequencing)
  4. Electron dynamics at the surface and interface in photocatalytic systems (composition structures with semiconductor, metal, carbon nano-materials)


新闻 Group News

简介 Biography

江俊博士 Dr. Jun Jiang

  • 物理化学教授 Professor of Physical Chemistry
  • 中国科学技术大学 University of Science and Technology of China (USTC)
  • 化学与材料科学学院 School of Chemistry and Materials Science
  • 合肥微尺度物质科学国家实验室 Hefei National Laboratory for Physical Sciences at the Microscale
  • Email:
  • Phone: +86 (0)551 6360 0029

江俊博士1978年出生于中国湖南省,现为中国科学技术大学化学与材料科学学院教授(2011/12--),博士生导师。2000年获武汉大学物理系人才基地班理论物理学士学位,2007年获瑞典皇家工学院理论化学博士学位(导师罗毅教授),2008年获中国科学院上海技术物理研究所微电子与固体电子学博士学位(导师陆卫教授)。此后在瑞典皇家工学院(合作导师罗毅教授)与美国加州大学尔湾分校(合作导师Shaul Mukamel院士)从事博士后研究并于2010-2011年任助理研究员。2011年10月入选首批中组部”青年千人计划”,2013年获批国家科技部青年973项目负责人。

江俊博士主要从事理论化学研究,发展和应用多个尺度的物理与化学基础理论方法,聚焦于复杂体系内电子运动模拟,研究在多个物理与化学应用领域(光催化、生物化学、光化学、分子电子学与光子学)中的实际问题。 曾获国家优秀自费留学生奖和中国科学院优秀博士论文奖励。在国际知名SCI期刊如Nat. commun., J. Am. Chem. Soc., Angew. Chem. Int. Ed., Phys. Rev. Lett., Adv. Mater. and Nano Lett等发表论文100篇。担任两届中科大少年班学院班主任,指导学生获多项国际大奖,2016年获大学生创新创业大赛全国银奖、安徽省冠军。在量子器件领域获专利5项。主持开发5个计算软件包,用户包括美国、瑞典等多个国家的知名研究组,在国内外研究机构和产业应用为多家企业创造产值近亿元。获2015年科学中国人年度人物奖、2015年唐敖庆青年理论化学家奖,2016年安徽省创新创业大赛优秀指导教师,2017年安徽省青年科技奖。2014年起担任《中国科学-化学》、《中国化学快报》、《中国光学》期刊青年编委。

Dr. Jun Jiang was born in HuNan, China, in 1978. He received a B.S. degree in Theoretical Physics (Talent Base Class of Physics) in 2000 at WuHan University, China, a Ph.D. degree in Theoretical Chemistry under the tutelage of Prof. Yi Luo in 2007 at Royal Institute of Technology, Sweden, a Ph.D. degree in Solid State Physics under the tutelage of Prof. Wei Lu in 2008 at Shanghai Institute of Technical Physics, Chinese Academy of Science. From 2008 to 2011, he worked as Post-doc at Royal Institute of Technology, Sweden and University of California Irvine, USA. He joined the University of Science and Technology of China in December, 2011 as a Professor working in Theoretical, Physical and Materials Chemistry.

Dr. Jiang’s research interests focus on the development and employment of multi-scale modeling methods for exciton kinetics in complex system, while targeting on a wide range of physics or chemistry applications such as Photocatalysis, Biochemistry, Photochemistry, Molecular electronics and photonics. He has published more than 50 papers in prestigious journals such as J. Am. Chem. Soc., Angew. Chem. Int. Ed., Phys. Rev. Lett., Adv. Mater. and Nano Lett. Dr. Jiang has been selected to the "Recruitment Program of Global Experts" by the Chinese government in 2011. He is serving on the Young Editorial Boards of SCIENCE CHINA Chemistry, Chinese Chemical Letters, Chinese Optics. He is the PI of several prestigious funding projects including MOST 973 for Young Investigator, NCFC general programs.


热忱欢迎研究生与博士后加盟本课题组,一起探索神奇的理论化学世界。诚心邀请相关领域博士和教师来课题组从事博士后合作研究和访问学者交流。 与欧美多个著名研究组有长期合作,学生可根据实际情况前往合作研究、联合培养或继续深造。

Researcher Employment

We cordially welcome students, postdoctoral fellows and visitor researchers who are enthusiastic about research to join our team. It is anticipated that students are self-motivated with the solid scientific strength in one of the following areas: quantum chemistry, solid state physics, molecular dynamics, catalysis, photochemistry, electrochemistry, molecular electronics.

访问学者 Visiting Scholars

  1. 钟文辉
  2. 王赵武

博士生 Ph.D. Candidates

  1. 李喜玉
  2. 杨丽
  3. 王翕君
  4. 李军
  5. 刘研
  6. 伍子夜
  7. 李磊磊

硕士生 Master Students

  1. 叶贵
  2. 杨彤彤
  3. 李任之
  4. 刘然
  5. 王涛
  6. 谢茂林

研究方向 Research Profile


The group’s research interests focus on the development and employment of multi-scale modeling methods for exciton kinetics in complex system, while targeting on a wide range of physics or chemistry applications such as Photocatalysis, Biochemistry, Photochemistry, Molecular electronics and photonics.

基本原理 Basic Principle


Modern physics or chemistry applications rely on the detection and manipulation of exciton kinetics: the space, time, energy information of excited electrons.


First-principles based multi-scale modeling of exciton kinetics reveals key physics and chemistry processes in complex system

光电作用 Photo-electron Interaction

方法发展:(1) 发展多尺度方法结合量子化学与固体物理处理微米与纳米尺度耦合的分子器件,结合实验揭示分子结中量子遂穿的尺寸限制,并提供实验难以直接测量的关键信息;(2) 开发中央插件延长法联结小分子(量子化学)和延展体系(固体物理)两个尺度及其适用理论,实现大纳米尺度系统的第一性原理模拟,帮助实验器件设计;(3) 发展结合量子力学(表征小分子片段)和分子动力学(描述生物大分子和环境)的多尺度方法模拟环境涨落效应。

Method development: (1) Developed a generalized quantum chemistry approach for molecular electronics, which is unique in emphasizing the quantum chemical description of molecular systems in combination with solid-state physics modeling of bulk metal electrodes. The method is one of the first in the field that can provide analytic and accurate description of inelastic electron tunneling process. (2) Invented a central insertion scheme (CIS) method to introduce solid state physics principles into modern quantum chemical DFT calculations to treat very large nano-scale periodic systems effectively. CIS method can save significant computational time without loss of accuracy. The largest system under investigation consists of 100,000 electrons. (3) Developed the EHEF algorithm enabling quantum mechanics descriptions of inter- and intra-molecular couplings for thousands of molecular mechanics snapshots.

J. Jiang, S. Mukamel*, Angew. Chem. Int. Ed. 49, 9666(2010) J. Jiang, S. Mukamel*, Phys. Chem. Chem. Phys., 13, 2394(2011) J. Jiang*, et. al. S. Mukamel*, J. Phys. Chem. B, 117, 14294(2013)

复杂相互作用模拟揭示分子体系结构演化、功能机理、激子态动力学信息 Simulations of complicated interactions reveal structural evolutions, functions, exciton dynamics

J. Jiang*, Z. Lai, J. Wang*, S. Mukamel*, J. Phys. Chem. Lett. 5, 1341(2014) J. Jiang*, et. al., S. Mukamel*, J. Phys. Chem. B 117, 14294(2013) J. Li, et. al. J. Jiang*, J. Phys. Chem. B. Accepted (2014)

分子设计调控光电作用,实现高效的态穿越、电荷/能量转移和分子发光 Molecular design achieves high efficiency for state transition, charge/energy transfer and luminescence

X. Sun,…, Q.zhang*, J. Jiang*, G.Q. Zhang*, Macromol Rapid Comm.(2014) X. Zhang,…, J. Jiang*, G.Q. Zhang*, Appl Mater Interfaces 6, 2279 (2014) R. Hang, et. al. J. Jiang*, G.-L. Liang*, Anal. Chem. 85, 6203(2013) Y. Yuan, et. al. J. Jiang*, G.-L. Liang*, Sci. Rep.. 3, 3523(2013)

电荷转移 Charge Migration

发展基于量子力学的密度矩阵演化模型分析复杂分子体系非线性光谱中多个维度(空间、时间、能量等)电荷运动的信息 Develop a simulation protocol using QM-based energy and vibronic levels in conjunction with rate equations to describe exciton kinetics

Q. Zhang*, et. al. J. Jiang*, Y. Luo*, Submitted (2014)

能量转换 Energy Conversion

材料设计诱导电荷极化调控化学反应 Material design to induce charge polarizations for enhanced chemical activity

Y. Bai, et. al. W.X. Huang*, J. Jiang*, Y.J. Xiong*, J. Am. Chem. Soc. 136 (2014) 14650. L. Yang, et. al. , J. Jiang*, In Manuscript.

微观机制和多过程协同效应 Synergize micro-processes & multi-mechanisms

协同光电作用、电荷转移、能量转换多个微观过程实现高效综合利用 Synergize photo-electron interaction, charge migration, energy conversion toward high-performance utilizations

L. Wang, et. al. J. Jiang*, Y.J. Xiong*, Adv. Mater. 27 (2014) 5528. T.T. Zhuang, et. al. J. Jiang*, S.H. Yu*, Angew. Chem. Int. Ed. 54 (2015) 11495.

方法、资源、项目 Methods, Resource, Projects

发表论文 Publications

  1. Z.Y. Wu, P. Cui, G.Z. Zhang, Y. Luo, J. Jiang*, Self-Adaptive Switch Enabling Complete Charge Separation in Molecular-Based Optoelectronic Conversion, J. Phys. Chem. Lett. 9 (2018) 837-843.
  2. W.H. Zhong, Y.X. Liu, M.S. Deng, Y.C. Zhang, C.Y. Jia, O.V. Prezhdo, J.Y. Yuan, J. Jiang*, C2N-Supported Single Metal Ion Catalyst for HCOOH Dehydrogenation, J. Mater. Chem. A 6 (2018) 11105-11112.
  3. X.J. Wang, G.Z. Zhang, L. Yang, E. Sharman, J. Jiang*, Material Descriptors for Photocatalyst/Catalyst Design, WIREs Comput Mol Sci. (2018) DOI:10.1002/wcms.1369.
  4. Y.L. Chen, Z.W. Wang, S. Chen, H. Ren, L.X. Wang, G.B. Zhang, Y.L. Lu, J. Jiang*, C.W. Zou*, Y. Luo, Non-catalytic Hydrogenation of VO2 in Acid Solution, Nat. Commun. 9 (2018) 818.
  5. Z.Y. Wu, G.Z. Zhang, E. Sharman, P. Cui, J. Jiang*, Structure-dependent Luminescence of Tetra-(4-pyridylphenyl)ethylene: A First-Principles Study, Phys. Chem. Chem. Phys. 20 (2018) 41-45.
  6. C.Y. Jia, W.H. Zhong, M.S. Deng*, J. Jiang*, CO Oxidation on Ru-Pt Bimetallic Nanoclusters Supported on TiO2(101): the Effect of Charge Polarization, J. Chem. Phys. (2018) DOI: 10.1063/1.5021712.
  7. L. Zhang, Z. W. Wang, S. J. Xiao, D. Peng, J. Q. Chen, R. P. Liang, J. Jiang* J. D. Qiu*, Fluorescent Molybdenum Oxide Quantum Dots and HgII Synergistically Accelerate Cobalt Porphyrin Formation: A New Strategy for Trace HgII Analysis, ACS Appl. Nano Mater. (2018) DOI: 10.1021/acsanm.7b0035.
  8. L. Yang, X.Y. Li, G.Z. Zhang, P. Cui, X.J. Wang, X. Jiang, J. Zhao, Y. Luo, J. Jiang*, Combining photocatalytic hydrogen generation and capsule storage in graphene based sandwich structures, Nat. Commun. 8 (2017) 16049.
  9. X.J. Wang, Z.W. Wang, G.Z. Zhang, J. Jiang*, Insight into Electronic and Structural Reorganizations for Defect-Induced VO2 Metal-Insulator Transition, J. Phys. Chem. Lett. 8 (2017) 3129-3132.
  10. G.Z. Zhang, J. Li, P. Cui, T. Wang, J. Jiang*, O.V. Prezhdo, Two-Dimensional Linear Dichroism Spectroscopy for Identifying Protein Orientation and Secondary Structure Composition, J. Phys. Chem. Lett. 8 (2017) 1031-1037.
  11. Z.W. Wang, X.Y. Li, G.Z. Zhang, Y. Luo, J. Jiang*, Suppressing Electron–Phonon Coupling through Laser-Induced Phase Transition, Appl Mater Interfaces 9 (2017) 23309-23313.
  12. S. Chen, Z.W. Wang, L.L. Fan, Y.L. Chen, H. Ren, H. Ji, D. Natelson, Y.Y. Huang, J. Jiang*, C.W. Zou*, Sequential insulator-metal-insulator phase transitions of VO2 triggered by hydrogen doping, Phys. Rev. B 96 (2017) 125130.
  13. J. Wang, W.H. Zhong, X.Y. Liu, T.T. Yang, F. Li, Q. Li, W.R. Cheng, C. Gao, Z. Jiang, J. Jiang*, H. Cui*, Highly active graphene oxide-supported cobalt single-ion catalyst for chemiluminescence reaction, Anal. Chem. 89 (2017) 13518-13523.
  14. H.B. Li*, J. Jiang*, Y. Luo, Identification of the protonation site of gaseous triglycine: the cis-peptide bond conformation as the global minimum, Phys. Chem. Chem. Phys. 19 (2017) 15030-15038.
  15. H.B. Li*, A.D. Hu, J. Jiang*, Y. Luo, Systematic study on hydrated arginine: clear theoretical evidence for the canonical-to-zwitterionic structure transition, J. Phys. Chem. A 121 (2017) 3598-3605.
  16. H.B. Li*, J. Jiang*, Y. Luo, Identification of the smallest peptide with a zwitterion as the global minimum: a first-principles study on arginine-containing peptides, Phys. Chem. Chem. Phys. 19 (2017) 12117-12126.
  17. Q. Zhu, X.J. Wang, J. Jiang*, A.W. Xu*, “Healing” Effect of Graphene Oxide in Achieving Robust Dilute Ferromagnetism in Oxygen-Deficient Titanium Dioxide, J. Phys. Chem. C 121 (2017) 22806-22814.
  18. W. Hu, S. Duan, Y.J. Zhang, H. Ren, J. Jiang*, Y. Luo*, Identifying Structure of 4-chlorophenyl Isocyanide Adsorbed on Au(111) and Pt(111) Surfaces by First Principle Simulations of Raman Spectra, Phys. Chem. Chem. Phys. *** (2017) ***.
  19. J. Li, L. Yang, G.Z. Zhang* J. Jiang, Tuning Light Adsorption in Platinum(II) Terpyridyl π–Conjugated Complexes: A First-Principle Study, J. Phys. Chem. A 121 (2017) 5533-5539.
  20. X.Y. Li, W.H. Zhong, P. Cui, J. Li, J. Jiang*, Design of Efficient Catalysts with Double Transition Metal Atoms on C2N Layer, J. Phys. Chem. Lett. 7 (2016) 1750-1755.
  21. L. Yang, X.J. Wang, G.Z. Zhang, X.F. Chen, G.Q. Zhang, J. Jiang*, Aggregation-Induced Intersystem Crossing: A Novel Strategy for Efficient Molecular Phosphorescence, Nanoscale 8 (2016) 17422-17426.
  22. 6. X.Y. Li, P. Cui, W.H. Zhong, J. Li, X.J. Wang, Z.W. Wang, J. Jiang*, Graphitic Carbon Nitride Supported Single-atom Catalysts for Efficient Oxygen Evolution Reaction, Chem. Commun. (2016) DOI: 10.1039/C6CC07049C.
  23. N. Zhang, X.Y. Li, H.C. Ye, S.M. Chen, H.X. Ju, D.B. Liu, Y. Lin, W. Ye, C.M. Wang, Q. Xu, J.F Zhu, L. Song, J. Jiang*, Y.J. Xiong*, Oxide Defect Engineering Enables to Couple Solar Energy into Oxygen Activation, J. Am. Chem. Soc. 138 (2016) 8928-8935.
  24. T.-T. Zhuang, Y. Liu, Y. Li, Y. Zhao, L. Wu, J. Jiang*, S.-H. Yu*, Integration of Sulfides Enables Enhanced Full-Spectrum Solar Energy Absorption with Efficient Charge Separation, Angew. Chem. Int. Ed. 55 (2016) 6396-6400.
  25. T.-T. Zhuang, Y. Liu, M. Sun, S.-L. Jiang, M.-W. Zhang, X.-C. Wang, Q. Zhang, J. Jiang*, S.-H. Yu*, A Unique Ternary Semiconductor-(Semiconductor/Metal) Nano-Architecture for Efficient Photocatalytic Hydrogen Evolution, Angew. Chem. Int. Ed. 54 (2015) 11495-11500.
  26. S. Chen, X.J. Wang, L.L. Fan, G.M.Liao, Y.L.Chen, W.S. Chu, L. Song, J. Jiang*, C.W. Zou*, The dynamic phase transition modulation of ion-liquid gating VO2 thin film: the oxygen vacancies formation, diffusion and recovery, Adv. Funct. Mater. 26, (2016) 3532-3541.
  27. C.Y. Jia, G.Z. Zhang, W.H. Zhong, J. Jiang*, A First Principle Study of Synergized O2 Activation and CO Oxidation by Ag Nanoparticles on TiO2(101) Support, ACS Applied Materials & Interfaces. 8 (2016) 10315-10323.
  28. Z.Y. Gong, S. Duan, G.J. Tian, G.Z. Zhang, J. Jiang*, Y. Luo Optical Excitation in Donor-Pt-Acceptor Complexes: Role of the Structure, J. Phys. Chem. A 120 (2016) 3547-3553.
  29. C.Y. Jia, W.H. Zhong, M.S. Deng, J. Jiang*, Microscopic Insight into the Activation of O2 by Au Nanoparticles on ZnO(101) Support, J. Phys. Chem. C 120 (2016) 4322-4328.
  30. W.H. Zhong, J.X. Liang, W. Hu, C.Y. Jia, J. Jiang*, The O, OH and OOH-Assisted Selective Coupling of Methanol on Au-Ag(111), Phys. Chem. Chem. Phys. 18 (2016) 9969-9978.
  31. N.N. Yuan, W.Q. Wang, Z.Y. Wu, S. Chen, G.W. Tan, Y.X. Sui, X.P. Wang* J. Jiang*, P.P. Power*, A boron-centered radical: a potassium-crown ether stabilized boryl radical anion, Chem. Commun. 52, (2016) 12714-12716.
  32. J. Zhang, L. Yang, Y. Yuan, J. Jiang*, S.H. Yu*, One-Pot Gram-Scale Synthesis of Nitrogen and Sulfur Embedded Organic Dots with Distinctive Fluorescence Behaviors in Free and Aggregated States, Chem. Mater. 28 (2016) 4367-4374.
  33. H.H. Li, M.L. Xie, C.H. Cui, D. He, M. Gong, J. Jiang*, Y. R. Zheng, G. Chen, Y. Lei, S.H. Yu*, Surface Charge Polarization at the Interface: Enhancing the Oxygen Reduction via Precise Synthesis of Heterogeneous Ultrathin Pt/PtTe Nanowire, Chem. Mater. 28, (2016) 8890-8898.
  34. T.Q. Xie, L. Yang, X.X. Sun, J. Jiang*, X.P. Zhang*, Y. Luo, G.Q. Zhang*, UV gelation of single-component polyacrylates bearing dinitrobenzoate side groups, Chem. Commun. 52 (2016) 9383–9386.
  35. D. Liu, M.L. Xie, C.M. Wang*, L. Qiu, Q.C. Yuan, R. Long, J. Jiang*, Y. Xiong*, Pd-Ag alloy hollow nanostructures with interatomic charge polarization for enhanced electrocatalytic formic acid oxidation, Nano Res. 9 (2016) 1590-1599.
  36. G. Huang, L. Yang, X. Ma, J. Jiang*, S.-H. Yu, H. L. Jiang*, Metal-Organic Framework Templated Porous Carbon for Highly Efficient Catalysis: The Critical Role of Pyrrolic N Species, Chem. Eur. J. 22 (2016) 3470–3477.
  37. S. Bai, M.L. Xie, Q. Kong, W.Y. Jiang, R. Qiao, Z.Q. Li*, J. Jiang*, Y. Xiong*, Incorporation of Pd into Pt Co-catalysts toward Enhanced Photocatalytic Water Splitting, Part Part Syst Charact. 33 (2016) 506-511.
  38. Z. Zheng, P.Y. Chen, M.L. Xie, C.F. Wu, Y.F. Luo, W.T. Wang, J. Jiang, G.L. Liang*, Cell Environment-Differentiated Self-Assembly of Nanofibers, J. Am. Chem. Soc. (2016) DOI:10.1021/jacs.6b06903
  39. X.F. Chen, C. Xu, T. Wang, C. Zhou, J.J. Du, Z.P. Wang, H.X. Xu, T.Q. Xie, G.Q. Bi, J. Jiang, X.P. Zhang*, J. N. Demas, C. O. Trindle, Y. Luo, G.Q. Zhang*, Versatile Room-Temperature-Phosphorescent Materials Prepared from N-Substituted Naphthalimides: Emission Enhancement and Chemical Conjugation, Angew. Chem. Int. Ed. 55 (2016) 9872-9876.
  40. Y. Li, Z. Wang, T. Xia, H. Ju, K. Zhang, R. Long, Q. Xu, C. Wang, L. Song, J. Zhu, J. Jiang, Y. Xiong*, Implementing Metal-to-Ligand Charge Transfer in Organic Semiconductor for Improved Visible-Near-Infrared Photocatalysis, Adv. Mater. 28 (2016) 6959–6965.
  41. N. Du, C.M. Wang, X.J. Wang, Y. Lin, J. Jiang, Y. Xiong*, Trimetallic TriStar Nanostructures: Tuning Electronic and Surface Structures for Enhanced Electrocatalytic Hydrogen Evolution, Adv. Mater. 28 (2016) 2077-2084.
  42. W. Jiang, S. Bai, L. Wang, X.J. Wang, L. Yang, Y. Li, D. Liu, X. Wang, Z. Li, J. Jiang, Y. Xiong*, Integration of Multiple Plasmonic and Co-catalyst Nanostructures on TiO2 Nanosheets for Visible-near-infrared Photocatalytic Hydrogen Evolution, Small 12 (2016) 1640-1648.
  43. Z. Zheng, J.H. Wang, P.Y. Chen, M.L. Xie, L. Zhang, Y.B. Hou, X. Zhang, J. Jiang, J.F. Wang*, Q.Y. Lu*, G. L. Liang*, Using L-STM to directly visualize enzymatic self-assembly/disassembly of nanofibers, Nanoscale 8 (2016) 15142–15146.
  44. L. Wang, X. Li, Z. Li, W. Chu, R. Li, K. Lin, H. Qian, Y. Wang, C. Wu, J. Li, D. Tu, Q. Zhang, L. Song, J. Jiang*, X. Chen, Y. Luo, Y. Xie, Y. Xiong*, A New Cubic Phase for NaYF4 Host Matrix Offering High Upconversion Luminescence Efficiency, Adv. Mater. 27 (2015) 5528-5533.
  45. J. Li, M. S. Deng, D. V. Voronine, S. Mukamel, J. Jiang*, Two-dimensional Near Ultraviolet (2DNUV) Spectroscopic Probe of Structural-dependent Exciton Dynamics in A Protein, J. Phys. Chem. B. 119 (2015) 1314–1322.
  46. W.H. Zhong* J. Jiang*, New Insight into CO Formation during HCOOH Oxidation on Pt(111): Intermolecular Dehydration of HCOOH Dimers, J. Phys. Chem. C. 119 (2015) 19287–19296.
  47. Y. Li, L. Li, Y. Gong, S. Bai, H. Ju, C. Wang, Q. Xu, J. Zhu, J. Jiang, Y. Xiong*, Towards Full-spectrum Photocatalysis: Achieving Z Scheme between Ag2S and TiO2 by Engineering Energy Band Alignment with Interfacial Ag Nano Res. 8 (2015) 3621-3629.
  48. Q. Q. Miao, Z. Y. Wu, Z. J. Hai, C. L. Tao, Q. P. Yuan, Y. D. Gong, Y. F. Guan, J. Jiang*, G. L. Liang*, Bipyridine hydrogel for selective and visible detection and absorption of Cd2+, Nanoscale 7 (2015) 2797–2804.
  49. Q. Zhang*, J. Ge, J. Jiang*, Z.G. Geng, S.L. Jiang, K.L. Fan, Z.K. Guo, J.H. Hu, Y. Chen, X.P. Wang, Y. Luo*, Bringing light into the dark triplet space of molecular systems, Phys. Chem. Chem. Phys. 17 (2015) 13129-13136.
  50. X. X. Sun, X.J. Wang, X. Y. Li, J. Ge, Q. Zhang*, J. Jiang*, G. Q. Zhang*, Polymerization-Enhanced Intersystem Crossing: New Strategy to Achieve Long-lived Exciton, Macromol Rapid Comm. 36 (2015) 298-303.
  51. M. S. Deng, G. Ye, S. H. Cai*, G. Y. Sun, J. Jiang*, Probing flexible conformations in molecular junctions by inelastic electron tunneling spectroscopy, AIP Advances. 5 (2015) 17144.
  52. S. Bai, J. Jiang, Q. Zhang, Y. Xiong*, Steering Charge Kinetics in Photocatalysis: Intersection of Materials Syntheses, Characterization Techniques and Theoretical Simulations, Chem. Soc. Rev. 44 (2015) 2893-2939.
  53. S. Bai, L. Yang, C. Wang, Y. Lin, J. Lu, J. Jiang, Y. Xiong*, Boosting Photocatalytic Water Splitting: Interfacial Charge Polarization in Atomically Controlled Core-shell Co-catalyst Angew. Chem. Int. Ed. 54 (2015) 14810-14814.
  54. D. Liu, L. Li, Y. Gao, C. Wang, J. Jiang, Y. Xiong*, The Nature of Photocatalytic “Water Splitting” on Silicon Nanowires, Angew Chem. Int. Ed. 54 (2015) 2980-2985.
  55. S. Liu, A. M. Tang, M. L. Xie, Y. D. Zhao, J. Jiang, G. L. Liang*, Oligomeric Hydrogels Self-Assembled from Reduction-Controlled Condensation , Angew Chem. Int. Ed. 54 (2015) 3639-3642.
  56. S. Bai, X. Li, Q. Kong, R. Long, C. Wang, J. Jiang, Y. Xiong*, Toward Enhanced Photocatalytic Oxygen Evolution: Synergetic Utilization of Plasmonic Effect and Schottky Junction via Interfacing Facet Selection Adv. Mater. 27 (2015) 3444-3452.
  57. Y. Bai, W.H. Zhang, Z.H. Zhang, J. Zhou, X.J. Wang, C. Wang, W.X. Huang*, J. Jiang*, Y. Xiong*, Controllably Interfacing with Metal: A Strategy for Enhancing CO Oxidation on Oxide Catalysts by Surface Polarization, J. Am. Chem. Soc. 136 (2014) 14650.
  58. L. L. Wang, J. Ge, A. L. Wang, M. S. Deng, X. J. Wang, S. Bai, R. Li, J. Jiang*, Q. Zhang*, Y. Luo, Y. J. Xiong *, Designing p-Type Semiconductor-Metal Hybrid Structures for Improved Photocatalysis, Angew Chem. Int. Ed. 53 (2014) 5107–5111.
  59. J. Jiang*, Z. Z. Lai, J. Wang*, S. Mukamel*, Signatures of the Protein Folding Pathway of Trp-cage in Two Dimensional Ultraviolet (2DUV) Spectroscopy, J. Phys. Chem. Lett., 5 (2014) 1341.
  60. R. Li, J. H. Hu, M. S. Deng, H. L. Wang, X. J. Wang, Y. L. Hu, H. L. Jiang, J. Jiang*, Q. Zhang*, Y. J. Xiong*, Integration of Inorganic Semiconductor with MOF: A Platform for Enhanced Gaseous Photocatalytic Reactions, Adv. Mater. 26 (2014) 4783.
  61. S. Bai, J. Ge, L. Wang, M. Gong, M.S. Deng, Q. Kong, L. Song, J. Jiang*, Q. Zhang*, Y. Luo, Y. Xie, Y. Xiong*, A Unique Semiconductor-Metal-Graphene Stack Design to Harness Charge Flow for Photocatalysis, Adv. Mater. 26 (2014) 5689.
  62. S. Bai, X. J. Wang, C. Hu, M. L. Xie, J. Jiang*, Y. J. Xiong*, Two-Dimensional g-C3N4: An Ideal Platform for Examining Facet Selectivity of Metal Co-Catalysts in Photocatalysis, Chem.Commun. 50 (2014) 6094–6097.
  63. X. P. Zhang, T. Q. Xie, M. X. Cui, L. Yang, X. X. Sun, J. Jiang*, G. Q. Zhang*, General Design Strategy for Aromatic Ketone-Based Single-Component Dual-Emissive Materials, Appl Mater Interfaces 6 (2014) 2279.
  64. S. Bai, X.Y. Li, Q. Kong, R. Long, C. Wang, J. Jiang, Y. Xiong*, Selecting Semiconductor Facets for Interfacing with Metals: A Strategy for Synergetic Utilization of Plasmonic Effect and Schottky Junction for Photocatalysis, In manuscript (2014).
  65. S. Bai, C. Wang, M. Deng, M. Gong, Y. Bai, J. Jiang, Y. Xiong*, Surface Polarization Matters: Enhancing Hydrogen Evolution Reaction by Shrinking Pt Shells in Pt-Pd-Graphene Stack Structures, Angew. Chem. Int. Ed. 53 (2014) 13120.
  66. R. Long, K. Mao, M. Gong, S. Zhou, J. Hu, M. Zhi, Y. You, S. Bai, J. Jiang, Q. Zhang*, X. Wu*, Y. Xiong*, Tunable Oxygen Activation for Catalytic Organic Oxidation: Schottky Junction versus Plasmonic Effect, Angew. Chem. Int. Ed. 53, 3205-3209 (2014).
  67. Z. Z. Lai, J. Jiang, S. Mukamel, J. Wang*, Exploring the protein folding dynamics of beta3s with two-dimensional ultraviolet (2DUV) spectroscopy, Isr. J. Chem., 54 (2014) 1394.
  68. J. Jiang*, K. J. Golchert, C. N. Kingsley, W. D. Brubaker, R. W. Martin*, S. Mukamel*, Exploring the Aggregation Propensity of γS-crystallin Protein Variants Using Two Dimensional Spectroscopic Tools, J. Phys. Chem. B., 117 (2013) 14294.
  69. R. Huang, X.-J. Wang, D.-L. Wang, F. Liu, B. Mei, A.-M. Tang, J. Jiang*, G.-L. Liang*. Multifunctional Fluorescent Probe for SequentialDetections of Glutathione and Caspase-3 in Vitro and in Cells, Anal. Chem. 85 (2013) 6203.
  70. Y. Yuan, X.-J. Wang, B. Mei, D. -X. Zhang, A.-M. Tang, L.-N. An, X.-X. He, J. Jiang*, G.-L. Liang*, Labeling Thiols on Proteins, Living Cells, and Tissues with Enhanced Emission Induced by FRET, Sci. Rep., 3 (2013) 3523.
  71. Z.-Z. Lai, N. K. Preketes, J. Jiang, S. Mukamel*, J. Wang*, Two-Dimensional Infrared (2DIR) Spectroscopy of the Peptide Beta3sFolding, J. Phys. Chem. Lett., 4 (2013) 1913.
  72. Q.-P. Zhang, X. Zheng*, J. Jiang, W. Liu*, Structural Stability of La2Ce2O7 as a Proton Conductor: A First-Principles Study, J. Phys. Chem. C., 117 (2013) 20379.
  73. Z.-L. Ding, J. Jiang, Z.-Q. Sun, G. Li, Y.-Q. Ma, X.-S. Chen*, Effect of edge passivation on electronic and transport properties of carbon nanotube-based molecular devicesEurophysics Lett., 100 (2012) 57001.
  74. J. Jiang*, S. Mukamel*,Probing Amyloid Fibril Growth by Two Dimensional Near Ultraviolet (2DNUV) Spectroscopy,J. Phys. Chem. B115 (2011) 6321.
  75. A. R. Lam*, J. Jiang*, S. Mukamel*,Distinguishing Amyloid Fibril Structures in Alzheimer’s Disease (AD) by Two-Dimensional Ultraviolet (2DUV) Spectroscopy,Biochemistry 50 (2011) 9809.
  76. H. Ren, J. Jiang, S. Mukamel*,Deep UV Resonance Raman Spectroscopy of β-Sheet Amyloid Fibrils; A QM/MMSimulation,J. Phys. Chem. B(2011) 115 (2011) 13955.
  77. Z.L. Ding, J. Jiang, H.Z. Xing, H.B. Shu, Y. Huang, X.S. Chen*, W. Lu*, The finite-size effect on the transport properties in edge-modified graphene nanoribbon-based molecular devices, J. Comput. Chem. 32 (2011) 1753.
  78. Z.L. Ding, J. Jiang, H.Z. Xing, H.B. Shu, R.B. Dong, X.S. Chen*, W. Lu*, Transport Properties of Graphene Nanoribbon-Based Molecular Devices, J. Comput. Chem. 32 (2011) 737.
  79. Z.L. Ding, J. Jiang, H.B. Shu, X.S. Chen*, W. Lu*, Effect of Electrode on Geometric and Transport Properties of the Graphene-based Nanomolecular Devices, J. Nanosci. Nanotechnol. 11 (2011) 10778.
  80. J. Jiang, S. Mukamel*,Two Dimensional Ultraviolet (2DUV) Spectroscopic Tools for Identifying Fibrillation Propensity of Protein Residue Sequences,Agnew Chem. Int. Ed.49 (2010) 9666.
  81. J. Jiang, D. Abramavicius, B. M. Bulheller, J. D. Hirst*, S. Mukamel*,Ultraviolet Spectroscopy of Protein Backbone Transitions in Aqueous Solution: Combined QM and MM Simulations,J. Phys. Chem. B114 (2010) 8270.
  82. J. Jiang, D. Abramavicius, C. Falvo, B. M. Bulheller, J. D. Hirst, S. Mukamel*,Simulation of Two Dimensional Ultraviolet (2DUV) Spectroscopy of Amyloid Fibrils,J. Phys. Chem. B, 114 (2010) 12150.
  83. J. Jiang*, S. Mukamel *, Two-Dimensional Near-Ultraviolet Spectroscopy of aromatic residues in Amyloid Fibrils: A First Principles Study, Phys. Chem. Chem. Phys., 13 (2010) 2394.
  84. J. Jiang, J. R. Smith, Y. Luo*, H. Grennberg*, H. Ottosson*, Multidecker Bis(benzene)chromium: Opportunities for Design of Rigid and Highly Flexible Molecular Wires: A First Principles Study, J. Phys. Chem. C 115 (2010) 785.
  85. J. Jiang*, B. Gao, Z. P. Hu, W. Lu, Z. Y. Wu, J. L. Yang, Y. Luo*, Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy, Appl. Phys. Lett.96 (2010) 253110.
  86. J. Jiang*, L. Sun, B. Gao, Z. Y. Wu, W. Lu, J. L. Yang, Y. Luo*, Structural dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters, J. Appl. Phys. 108 (2010) 94303.
  87. D. Abramavicius, J. Jiang, B. M. Bulheller, J. D. Hirst*, and S. Mukamel*,Simulation study of chiral two dimensional ultraviolet (2DUV) spectroscopy of the protein backbone,J. Am. Chem. Soc.132(2010)7769.
  88. W. Hua, H. Yamane, B. Gao, J. Jiang, S. Li, H. Kato, M. Kawai, T. Hatsui, Y. Luo*, N. Kosugi, H. Agren, Systematic Study of Soft-X-Ray Spectra of Poly(Dg)-Poly(Dc) and Poly(Da)-Poly(Dt) DNA Duplexes, J. Phys. Chem. B, 114 (2010) 7016.
  89. J. Jiang, B. Gao, T.-T. Han, Y. Fu*, Ab initio study of energy band structures of GaAs nanoclusters, Appl. Phys. Lett. 94 (2009) 092110.
  90. Y. S. Ning, J. Jiang, Q. Fu, J.Z. Liu, Z.L. Shi, Y. Luo, B.Z. Tang, N. Lin*, Single Molecule’s Conductance Depending On Its Orientation,J. Phys. Chem. C, 113 (2009) 26.
  91. H. M. Zhong*, Q. Liu, J. Jiang*, G. Y. Sun, and Y. Luo, A first principles study on optical transparency mechanism in Dy doped α-SiAlONceramics, J. Appl. Phys.106 (2009)093514.
  92. B, Gao, J. Jiang, Y. Luo*, Simulation of electronic structure of nanomaterials by central insertion scheme, Front. Phys. China4 (2009)307.
  93. J. Jiang, M. Kula, Y. Luo*, Molecular Modeling of Inelastic Electron Transport in Molecular JunctionsJ. Phys.: Condens. Matt., 20 (2008) 374110.
  94. H. Cao, J. Jiang, J. Ma*, Y. Luo*, Temperature-depended Statistical Behavior of Single Molecular Conductance in Aqueous Solution,J. Am. Chem. Soc.130 (2008) 6674.
  95. H. Cao, J. Jiang, J. Ma*, Y. Luo*, Identification of Switching Mechanism in Molecular Junctions by Inelastic Electron Tunneling Spectroscopy,J. Phys. Chem. C112 (2008) 11018.
  96. B. Gao, J. Jiang, K. Liu, Z. Y. Wu*, W. Lu, Y. Luo*, An efficient first-principles approach for electronic structures calculations of nanomaterials,J. Comput. Chem.29 (2008) 434.
  97. B. Gao, J. Jiang, Z. Y. Wu*, Y. Luo*, Energy gap, electronic structure and X-ray spectroscopies of finite semiconductor single-walled carbon nanotubes,J. Chem. Phys. 128 (2008) 084707.
  98. M. Kula, J. Jiang, Y. Luo*, A Molecular View on Electron Transport in Molecular Electronic Devices,J. Computational and Theoretical Nanoscience5 (2008) 401.
  99. J. Jiang, M. Kula, Y. Luo*, A generalized quantum chemical approach for elastic and inelastic electron transport in molecular electronic devices,J. Chem. Phys.124 (2006)034708.
  100. J. Jiang, K. Liu, W. Lu*, Y. Luo*, An elongation method for first principle simulations of electronic structures and transportation properties of finite nanostructures,J. Chem. Phys.124 (2006)214711.
  101. W. Hu*, J. Jiang, H. Nakashima, Y. Luo, K. Chen, Z. Shuai*, K. Furukawa, W. Lu, Y. Liu, D. Zhu*, K. Torimitsu, Electron Transport in Self-assembled Conjugated Polymer Molecular Junctions,Phys. Rev. Lett., 96 (2006)027801.
  102. M. Kula, J. Jiang, Y. Luo*, Probing molecule-metal bonding in molecular junctions by inelastic electron tunneling spectroscopy,Nano Lett.6 (2006)1693.
  103. W.-Y. Su, J. Jiang, W. Lu*, Y. Luo*, First-Principles Study of Electrochemical Gate-Controlled Conductance in Molecular Junctions,Nano Lett.6 (2006)2091.
  104. M. Kula, J. Jiang, W. Lu*, Y. Luo*, Effects of hydrogen bonding on the current-voltage characteristics of molecular devices,J. Chem. Phys.125 (2006)194703.
  105. Y. Fu*, W. Lu*, J. Jiang, M. K. Wang, X. P. Yang, G. Wu, Y. H. Fan, Y. G. Li, Non-perturbative dynamic photon absorption of quantum wells,J. Appl. Phys.99 (2006)103104.
  106. W.-Y. Su, J. Jiang, Y. Luo*, Quantum chemical study of coherent electron transport in oligophenylene molecular junctions of different lengths,Chem. Phys. Lett.412 (2005)406.
  107. J. Jiang, M. Kula, W. Lu*, Y. Luo*, First-Principles Simulations of Inelastic Electron Tunneling Spectroscopy of Molecular Junctions,Nano Lett.5 (2005)1551.
  108. J. Jiang, W. Lu*, Y. Luo*, Electronic structures and transportation properties of sub-60nm long single-walled carbon nanotubes,Chem. Phys. Lett.416 (2005)272.
  109. J. Jiang, W. Lu*, Y. Luo*, Length dependence of coherent electron transportationinmetal-alkanedithiol-metaland metal-alkanemonothiol-metal junctions,Chem. Phys. Lett.400 (2004)336.
  110. J. Jiang, Y. Fu, N. Li, X.S. Chen, H.L. Zhen, W. Lu*, M.K. Wang, X.P. Yang, G. Wu, Y.H. Fan, Y. G. Li*, Two-photon-absorption-induced nonlinear photoresponse in GaAs/AlGaAs quantum-well infrared photodetectors,Appl. Phys. Lett.85 (2004)3614.
  111. J. Jiang, Y. Fu*, N. Li, X. S. Chen, W. L. Xu and W Lu*, Detection wavelength of very long wavelength quantum-well infrared photodetector,J. Phys.: Condens. Matt. 15 (2003)6311.

程序开发 Program Development

  1. 复杂体系模拟与设计
    1. 准周期性大纳米尺度材料量子化学计算软件 Bionano-lego
    2. 量子力学/分子力学计算程序 EHEF
    3. 基于紧束缚模型的介观复杂体系动力学软件 TBMD
  2. 光学与电学表征模拟
    1. 分子电子学模拟程序包 QCME
    2. 基于密度矩阵框架的光激发电子动力学模拟程序包 DMEK
  3. 协同机理计算
    1. 基于量子阱的光电器件模拟软件 JQWIP
    2. 提出原子框架模型连接微观的电子运动与宏观的光电效应 (程序开发中)
    3. 发展多尺度模拟框架研究跨尺度强耦合过程和效应(程序开发中)