1. Min-Ye Zhang, Zhi-Hao Cui, and Hong Jiang*, Relative Stability of FeS2 Polymorphs with the Random Phase Approximation Approach, J. Mater. Chem. A, 2018, Accepted Manuscript.
  2. W. Li, X. Xin, H. Wang, C. Guo*, H. Jiang*, Y. Zhao, Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach, Comput. Mater. Sci. 146, 84–89 (2018).
  3. S. Lou, and H. Jiang*, Theoretical Study of Adsorption of Organic Phosphines on Transition Metal Surfaces, Molecular Physics (accepted)(2018).
  4. Xin He, Yang Xue, Cui-Cui Li,Yuechao Wang,Hong Jiang and Liang Zhao*,Synthesis of stable polymetalated aromatic complexes through metal–macrocycle capsule-triggered cyclization, Chem. Sci. 9, 1481-1487 (2018).
  5. P. Delange, S. Backes, A. van Roekeghem, L. Pourovskii, H. Jiang, S. Biermann, Novel approaches to spectral properties of correlated electron materials: From generalized Kohn-Sham theory to screened exchange dynamical mean field theory, J. Phys. Soc. Jp. 87, 041003(2018).


  6. Hongwei Wang, Lixin He, Hong Jiang, Cameron Steele, and Xifan Wu,Electronic origin of the spin-phonon coupling effect in transition-metal perovskites, Phys. Rev. B 96, 075121 (2017).
  7. S. K. Panda, H. Jiang, S. Biermann, Pressure dependence of dynamically screened Coulomb interactions in NiO: Effective Hubbard, Hund, intershell and intersite components, Phys. Rev. B 96, 045137(2017) arXiv:1612.07571.
  8. Yan Li, Zhiyong Ma, Aisen Li, Weiqing Xu, Yuechao Wang, Hong Jiang, Kang Wang, Yong Sheng Zhao, and Xinru Jia*,A Single Crystal with Multiple Functions of Optical Waveguide, AIE and Mechanochromism, ACS Appl. Mater.Interfaces 9, 8910-8918(2017),
  9. Xiaolin Li, Wen Liu, Minye Zhang, Yiren Zhong, Zhe Weng, Yingying Mi, Yu Zhou,Min Li, Judy J. Cha, Zhiyong Tang, Hong Jiang*, Xueming Li*, and Hailiang Wang*,Strong Metal-Phosphide Interactions in Core–Shell Geometry for Enhanced Electrocatalysis, Nano Lett.17(3) 2057-2063(2017).
  10. Zhi-Hao Cui and Hong Jiang*,Theoretical Investigation of Ta2O5, TaON and Ta3N5: Electronic Band Structures and Absolute Band Edges, J. Phys. Chem. C. 121, 3241-3251(2017).
  11. Defang Ding, Dawei Wang, Man Zhao, Jiawei Lv, Hong Jiang, Chenguang Lu* and Zhiyong Tang*,Interface Engineering in Solution-Processed Nanocrystal Thin Films for Improved Thermoelectric Performance,Adv. Materials, 29,1603444(2017).
  12. Yue-Chao Wang and Hong Jiang*, Local Screened Coulomb Correction Approach to EuX (X=O, S, Se, Te)(in Chinese), J. Chin. Soc. Rare Earths,35, 124 -134 (2017).
  13. Jingmiao Wei, Weiling Sun*, Weiyi Pan, Xiangquan Yu, Geng Sun, Hong Jiang*,Comparing the effects of different oxygen-containing functional groups on sulfonamides adsorption by carbon nanotubes: Experiments and theoretical calculation, Chem. Eng. J. 312, 167-179 (2017).
  14. Feng Wu, Huihui Wang, Yu-Chen Shen, and Hong Jiang*,Electronic properties of ionic surfaces: a systematic theoretical investigation of alkali halides, J. Chem. Phys. 146, 014703 (2017).
  15. 2016

  16. Zhi-Hao Cui, Feng Wu, and Hong Jiang*, First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation,Phys. Chem. Phys. Chem., 18,29914-29922(2016).
  17. Ambroise van Roekeghem, Loig Vaugier, Hong Jiang, and Silke Biermann, Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels and frequency dependence, Phys. Rev. B 94, 125147 (2016).
  18. Zhicheng Luo,Zhaoxia Zheng,Yuechao Wang, Geng Sun, Hong Jiang* and Chen Zhao*, Hydrothermally stable Ru/HZSM-5-catalyzed selective hydrogenolysis of lignin-derived substituted phenols to bio-arenes in water, Green Chem.,1,5845-5858(2016).
  19. Xin He, Yuechao Wang, Hong Jiang, and Liang Zhao*, Structurally Well-Defined Sigmoidal Gold Clusters: Probing the Correlation between Metal Atom Arrangement and Chiroptical Response, J. Am. Chem. Soc., 138(17), 5634–5643(2016).
  20. Chunsheng Guo*, Yu Zhou, Xin-Qiang Shi, Li-Yong Gan*, Hong Jiang* and Yong Zhao,Robust Half-Metallic Ferromagnetism and Curvature Dependent Magnetic Coupling in Fluorinated Boron Nitride NanotubePhys. Chem. Chem. Phys. 18 , 2307-12311(2016).
  21. Yue-Chao Wang, Ze-Hua Chen and Hong Jiang*, The local projection in the density functional theory plus U approach: a critical assessment, J. Chem. Phys.144,144106(2016).
  22. Hong Jiang* and Peter Blaha, GW with linearized augmented planewaves extended by high-energy local orbitals, Phys. Rev. B, 93,115203(2016).
  23. Wen Liu, Enyuan Hu, Hong Jiang, Yingjie Xiang, Zhe Weng, Min Li, Qi Fan, Xiqian Yu, Eric I. Altman and Hailiang Wang*, A highly active and stable hydrogen evolution catalyst based on pyrite-structured cobalt phosphosulfide,Nature Communications 7,10771(2016).
  24. 2015

  25. Geng Sun, and Hong Jiang*, Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2<=>CH + H on Ni(111) as a case study, J. Chem. Phys. 143, 234706 (2015).
  26. Zhao-Bin Ding, Feng Wu, Yue-Chao Wang, Hong Jiang*, Theoretical Studies of the Work Functions of Pd-based Bimetallic Surfaces, J. Chem. Phys.142, 214706 (2015).
  27. Hong Jiang, First-principles approaches for strongly correlated materials: a theoretical chemistry perspective (Invited Review), Int. J. Quantum Chem. 115,722-730 (2015).
  28. Yunlong Zhao,Chunhua Han,Junwei Yang,Jie Su, Xiaoming Xu, Shuo Li, Lin Xu, Ruopian Fang, Hong Jiang, Xiaodong Zou*, Bo Song*, Liqiang Mai*, and Qingjie Zhang, Stable Alkali Metal Ion Intercalation Compounds as Optimized Metal Oxide Nanowire Cathodes for Lithium Batteries, Nano Lett. 15(3), 2180–2185 (2015).
  29. Hong-Zhou Ye, Chong Sun, and Hong Jiang*, Monte-Carlo Simulations of Spin-Crossover Phenomena Based on a Vibronic Ising-like Model with Realistic Parameters, Phys. Chem. Chem. Phys. 17, 6801-6808(2015).
  30. Xiao Wang, Juan Yang, Ruoming Li, Hong Jiang* and Yan Li*,Deformation of single-walled carbon nanotubes by interaction with graphene: A first-principles studyJ. Comput. Chem.36, 717-722 (2015) (DOI:10.1002/jcc.23844).
  31. Bin Yao, Fengkun, Chen, Hong Jiang, Jie Zhang, Xinhua Wan*, Isomer effect on the near-infrared electrochromism of anthraquinone imides, Electrochimica Acta, 166, 73-81(2015).
  32. Xin He, Yuechao Wang, Cai-Yan Gao, Hong Jiang and Liang Zhao*, A macrocycle-assisted nanoparticlization process for bulk Ag2S, Chem. Science, 6, 654-658 (2015).
  33. 2014

  34. Zhijian Wang, Zhiyong Ma, Zhenyu Zhang, Feng Wu,Hong Jiang and Xinru Jia*, Mechanical activation of a dithioester derivative-based retro RAFT-HDA reaction, Polym. Chem., 5, 6893-6897 (2014).
  35. Ambroise van Roekeghem,Thomas Ayral,Jan M. Tomczak, Michele Casula,Nan Xu,Hong Ding,Michel Ferrero,Olivier Parcollet,Hong Jiang,and Silke Biermann,Dynamical correlations and screened exchange on the experimental bench: spectral properties of the cobalt pnictide BaCo2As2, Phys. Rev. Lett. 113, 266403 (2014) arXiv:1408.3136.(2014).
  36. Wei An, Feng Wu, Hong Jiang*, Guang-Shan Tian and Xin-Zheng Li*, Systematic investigation on topological properties of layered GaS and GaSe under strain, J. Chem. Phys. 084701 (2014).
  37. 2013

  38. Yachao Zhang, Yang Yang and Hong Jiang*, 3d–4f Magnetic Interaction with Density Functional Theory plus U Approach: Local Coulomb Correlation and Exchange Pathways, J Phys. Chem. A 117 (49), 13194–13204 (2013). DOI: 10.1021/jp4103228.
  39. Hong Jiang* and Yu-Chen Shen,Ionization potentials of semiconductors from first-principles, J. Chem. Phys. 139, 164114 (2013).
  40. Fengkun Chen, Jie Zhang,Hong Jiang,Xinhua Wan*, Colorless to Purple–Red Switching Electrochromic Anthraquinone Imides with Broad Visible/Near-IR Absorptions in the Radical Anion State: Simulation-Aided Molecular Design, Chem. Asia J., 8(7),1497-1503 (2013) DOI: 10.1002/asia.201300176.
  41. Hong Jiang, Band Gaps from the Tran-Blaha modified Becke-Johnson Approach: a Systematic Investigation, J. Chem. Phys. 138, 134115(2013).
  42. Ren-Zhong Li, Cheng-Wen Liu, Yi Qin Gao*, Hong Jiang*,Hong-Guang Xu, and Wei-Jun Zheng*, Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations, J. Am. Chem. Soc. 135 (13), 5190–5199 (2013).DOI: 10.1021/ja4006942
  43. Philipp Hansmann, Loig Vaugier, Hong Jiang and Silke Biermann, What about U on surfaces? Extended Hubbard models for adatom systems from first principles, J. Phys.: Condens. Matter 25 094005 (2013).
  44. Zhen-Xing Li, Wei Xue, Bing-Tao Guan, Fu-Bo Shi, Zhang-Jie Shi*, Hong Jiang* and Chun-Hua Yan*, A conceptual translation of homogeneous catalysis into heterogeneous catalysis: homogeneous-like heterogeneous gold nanoparticle catalyst induced by ceria supporter, Nanoscale,5,1213(2013).
  45. Hong Jiang*, Ricardo I. Gomez-Abal, Xinzheng Li, Christian Meisenbichler, Claudia Ambrosch-Draxl, and Matthias Scheffler, FHI-gap: a GW code based on the All-electron augmented plane wave method, Computer Phys. Commun.,184, 348(2013).
  46. 2012

  47. Shaohua Dong, Hongtao Zhang, Liu Yang, Meilin Bai, Yuan Yao, Hongliang Chen, Lin Gan, Tieying Yang, Hong Jiang, Shimi Hou, Lijun Wan, Xuefeng Guo*, Solution-Crystallized Organic Semiconductors with High Carrier Mobility and Air Stability , Adv. Mater., 24(41), 5576(2012).
  48. Loig Vaugier, Hong Jiang and Silke Biermann, Hubbard U and Hund's exchange J in transition metal oxides: screening vs localization tends from constrained random phase approximation, Phys. Rev. B 86, 165105(2012).
  49. Hong Jiang*, Patrick Rinke and Matthias Scheffler, Electronic properties of lanthanide oxides from the GW perspective, Phys. Rev. B, 86, 125115(2012).
  50. Hong Jiang, The band gap problem: the state of the art of first-principles electronic band structure theory (in Chinese), Prog. in Chem. (《化学进展》), 24, 910(2012).
  51. Hong Jiang, Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach J. Phys. Chem. C 116,7664-7671(2012).
  52. Xin-Zheng Li, Ricardo Gomez-Abal, Hong Jiang, Claudia Ambrosch-Draxl, and Matthias Scheffler, Impact of widely used approximations to the G0W0 method: an all-electron perspective, New J. Phys. 14, 023006(2012).
  53. 2011

  54. Hong Jiang, Electronic band structure from first-principles Green's function approach: theory and implementations (Invited Review), Frontiers of Chemistry in China,6,253-268(2011).
  55. Yachao Zhang, and Hong Jiang*, Intra- and Interatomic Spin Interactions by the Density Functional Theory plus U Approach: A Critical Assessment, J. Chem. Theory Comput.7,2795(2011).
  56. Huihui Wang, Feng Wu and Hong Jiang*, Electronic band structures of ATaO3 (A=Li, Na and K) from first-principles many-body theory, J. Phys. Chem. C 115, 16180 (2011).
  57. Hong Jiang, Structural and electronic properties of ZrX2 and HfX2(X=S, and Se) from first principles calculations J. Chem. Phys.134, 204705 (2011).
  58. 2010

  59. Hong Jiang, Ricardo I. Gomez-Abal, Patrick Rinke, and Matthias Scheffler, First-principles modeling of localized d states with the GW@LDA+U approach, Phys. Rev. B 82, 045108 (2010).
  60. Hong Jiang, Ricardo I. Gomez-Abal, Patrick Rinke, and Matthias Scheffler, Quasiparticle Electronic Band Structure of Zirconia and Hafnia Polymorphs, Phys. Rev. B 81, 085119(2010).
  61. Hong Jiang, The GW Method: Basic Principles, Latest Developments and Its Applications for d-and f-Electron Systems (Invited Review), Acta Phys.-Chim. Sin.,26, 1017(2010).
  62. Hong Jiang and Eberhard Engel, Orbital-dependent representation of correlation energy functional, Z. Phys. Chem. 224, 455 (2010).
  63. 2009

  64. Hong Jiang, Ricardo I. Gomez-Abal, Patrick Rinke and Matthias Scheffler, Localized and itinerant states in lanthanide oxides united by GW@LDA+U , Phys. Rev. Lett. 102, 126403 (2009). pdf
  65. A. D. Guclu, C. J. Umrigar, Hong Jiang, and Harold U. Baranger, Localization in an inhomogeneous quantum wire, Phys. Rev. B, 80, 201302(R)(2009).
  66. 2004 - 2008

  67. Hong Jiang and Eberhard Engel, Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms J. Chem. Phys. 127, 184108 (2007), pdf
  68. Hong Jiang and Eberhard Engel, Kohn-Sham Perturbation Theory: Simple Solution to Variational Instability of Second Order Correlation Energy Functional, J. Chem. Phys. 125, 184108 (2006), pdf.
  69. Eberhard Engel and Hong Jiang Orbital-dependent representation of the correlation energy functional: Properties of second order Kohn-Sham perturbation expansion , International Journal of Quantum Chemistry 106, 3242 (2006) pdf
  70. Hong Jiang and Eberhard Engel, Second Order Kohn-Sham Perturbation Theory: Correlation Potential for Atoms in a Cavity, J. Chem. Phys. 123, 224102 (2005), pdf
  71. Eberhard Engel and Hong Jiang, Solubility of the OPM integral equation for finite systems, Phys. Rev. A 72, 052503 (2005), pdf
  72. Amit Ghosal, C. J. Umrigar, Hong Jiang, Denis Ullmo and Harold U.Baranger, Interaction Effects in Irregular Quantum Dots: A Quantum Monte Carlo Study, Phys. Rev. B 71, 241306(R) (2005), pdf
  73. Denis Ullmo, Hong Jiang, Weitao Yang and Harold U. Baranger, Interactions and Broken Time-Reversal Symmetry in Chaotic Quantum Dots, Phys. Rev. B 71, 201310(R) (2005) pdf
  74. Hong Jiang, Ullmo Denis, Weitao Yang and Harold U. Baranger, Scrambling and Gate Effects in Realistic Quantum Dots, Phys. Rev. B 71, 085313 (2005), pdf
  75. Denis Ullmo, Hong Jiang, Weitao Yang and Harold U. Baranger, Landau Fermi-liquid picture of spin density functional theory: Strutinsky approach to quantum dots, Phys. Rev. B 70, 205309 (2004) pdf
  76. Hong Jiang, Weitao Yang, Conjugate-gradient optimization method for orbital-free density functional calculations, J. Chem. Phys. 121, 2030 (2004) pdf
  77. Hong Jiang, Ullmo Denis, Weitao Yang and Harold U. Baranger, Electron-Electron Interactions in Isolated and Realistic Quantum Dots: A Density Functional Theory Study, Phys. Rev. B. 69, 235326 (2004) pdf
  78. Before 2004

  79. Hong Jiang, Harold U. Baranger and Weitao Yang, Density-functional theory simulation of large quantum dots, Phys. Rev. B 68, 165337 (2003) pdf
  80. Hong Jiang, Harold U. Baranger and Weitao Yang, Spin and Conductance-Peak-Spacing Distributions in Large Quantum Dots:A Density Functional Theory Study, Phy. Rev. Lett. 90, 026806 (2003) pdf
  81. Hong Jiang, Xin Sheng Zhao, New propagators for quantum-classical molecular dynamics simulations J. Chem. Phys. 113,930(2000) pdf
  82. Hong Jiang, Xin Sheng Zhao, Proposals for the propagation of quantum time-dependent self-consistent field equations. Chem. Phys. Lett. 319, 555(2000) pdf