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Last update: Aug. 2015

Publications

Textbooks

  1. 赵新生，蒋鸿编著，《中级物理化学（第二版）》，北京大学出版社，2019.
  2. 蒋鸿编著, 《现代量子化学导论》，北京大学出版社，2022年12月.

Book Chapters

  1. Hong Jiang and Huai-Yang Sun, Density Functional Theory, in "Quantum Chemistry in the Age of Machine Learning" (edited by Pavlo Dral, Elsevier, 2023).
  2. Hong Jiang, Theoretical Models for Bimetallic Surfaces and Nano-alloys, in "Bimetallic Nanostructures: Shape-Controlled Synthesis for Catalysis, Plasmonics and Sensing Applications" (edited by Ya-Wen Zhang, John Wiley & Sons, 2018).
  3. Hong Jiang, First-principles electronic structure theory for strongly correlated materials (in Chinese), Chapter 10 in "Scientific Development Strategy in China-Theoretical and Computational Chemistry" (Editor in Chief: Lemin Li, Science Press, 2016) (《中国学科发展战略•理论与计算化学》，主编：黎乐民，科学出版社) .

Invited Reviews

  1. Huai-Yang Sun, Lin Xiong and Hong Jiang*, Towards first-principles approaches for mechanistic study of self-trapped exciton luminescence,  Chem. Phys. Rev. 4, 031302 (2023).
  2. Jun-Zhong Xie, Xue-Yuan Zhou, Hong Jiang*, Perspective on optimal strategies of building cluster expansion models for configurationally disordered materials, J. Chem. Phys. 157, 200901 (2022).
  3. 孙怀洋，蒋鸿*，稀土发光材料理论计算方法研究现状，《中国稀土学报》39(3), 350-375 (2021).
  4. 蒋鸿*, 张旻烨, 材料电子能带结构计算的密度泛函理论方法, 《中国科学:化学》 50(10), 1344-1362 (2020).
  5. Min-Ye Zhang, Zhi-Hao Cui, Yue-Chao Wang, Hong Jiang*, Hybrid functionals with system-dependent parameters: conceptual foundation and methodological developments, WIREs Computational Molecular Science 10, 1476 (2020).
  6. Hong Jiang, First-principles approaches for strongly correlated materials: a theoretical chemistry perspective (Invited Review), Int. J. Quantum Chem. 115，722-730 (2015).
  7. 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).
  8. 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).
  9. 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).

Peer Reviewed Research Papers

  1. Hao Peng, Sixian Yang, Hong Jiang*, Hongming Weng*, and Xinguo Ren*, Basis-Set-Error-Free Random-Phase Approximation Correlation Energies for Atoms Based on the Sternheimer Equation, J. Chem. Theo. Comput., 19,7199–7214 (2023).
  2. Long Zhang, Shuoxue Li, Huaiyang Sun, Yuanyuan Fang, Yonggang Wang, Kai Wang*, Hong Jiang*, Laizhi Sui*, Guorong Wu, Kaijun Yuan, Bo Zou*, Manipulating Lone-Pair-Driven Luminescence in 0D Tin Halides by Pressure-Tuned Stereochemical Activity from Static to Dynamic, Angew. Chem.Int. Ed. 62(46),e202311912(2023).
  3. Jun-Zhong Xie and Hong Jiang*, Revealing carbon vacancy distribution on alpha-MoC1-x surfaces by machine-learning force field aided cluster expansion approach, J. Phys. Chem. C  127(27), 13228-13237(2023).
  4. Xingyi Liu, Xiaowen Gao, Lin Xiong, Shuoxue Li, Yu Zhang, Qi Li, Hong Jiang*, Dongsheng Xu*, A-site coordinating cation engineering in zero-dimensional antimony halide perovskites for strong self-trapped exciton emission, SmartMat, in press (2023).
  5. Xue Zhang, Chen Qian, Zhimin Ma, Xiaohua Fu, Zewei Li, Huiwen Jin, Mingxing Chen, Hong Jiang, Zhiyong Ma*, A Class of Organic Units Featuring Matrix-Controlled Color-Tunable Ultralong Organic Room Temperature Phosphorescence, Adv. Science 10(3), 2206482 (2023).
  6. Sheng Zhu, Yuechao Wang, Jinshu Zhang, Jian Sheng, Feng Yang, Meng Wang, Jiangfeng Ni*, Hong Jiang*, Yan Li*, Jahn-Teller effect directed bandgap tuning of birnessite for pseudocapacitive application, Energy Environ. Mater. 6(3), e12382 (2023).
  7. Lin Xiong, Huaiyang Sun, Shuoxue Li, and Hong Jiang*, First-Principles Investigation on the Stability, Electronic Structure, and Exciton Self-Trapping Mechanism of 0D and 1D Cs3Cu2Cl5 , J. Phys. Chem. C, 19, 9113–9120 (2023).
  8. Huai-Yang Sun, and Hong Jiang*, Combined DFT and wave function theory approach to excited states of lanthanide luminescent materials: A case study of LaF3:Ce3+, J. Ch. Chem. Soc. 70(3), 604-617 (2023).
  9. Long Zhang, Shuoxue Li, Huaiyang Sun, Qiwen Jiang, Yue Wang, Yuanyuan Fang, Ying Shi, Defang Duan, Kai Wang*, Hong Jiang*, Laizhi Sui*, Guorong Wu, Kaijun Yuan, Bo Zou*, Revealing the Mechanism of Pressure-Induced Emission in Layered Silver-Bismuth Double Perovskites, Angew. Chem. Int. Ed. 62(14) e202301573 (2023)
  10. Xiaohua Fu, Xue Zhang, Chen Qian, Zhimin Ma, Zewei Li, Hong Jiang, and Zhiyong Ma*, A Readily Obtained Alternative to 1H-Benzo[f]indole toward Room-Temperature Ultralong Organic Phosphorescence, Chem. Mater. 35, 1, 347–357(2023).
  11. Zhichen Pu, Hao Li, Ning Zhang, Hong Jiang, Yiqin Gao, Yunlong Xiao*, Qiming Sun, Yong Zhang, and Sihong Shao, Noncollinear density functional theory, Phys. Rev. Research, 5, 013036 (2023).
  12. Yuhang Ai, Qiming Sun, and Hong Jiang*, Efficient Multiconfigurational Quantum Chemistry Approach to Single-Ion Magnets Based on Density Matrix Embedding Theory, J. Phys. Chem. Lett. 13, 10627-10634 (2022).
  13. Tao Cheng, Xin Tan, Lifang Chen, Xinshu Zhao, Fukue Kotegawa, Jin Huang,Yan Liu*, Hong Jiang*, Masafumi Harada*, and Yuan Wang*, A Robust Electrocatalyst for Oxygen Reduction Reaction Assembled with Pt Nanoclusters and a Melem-Modified Carbon Support, Energy Technol. 10, 2200680 (2022).
  14. Guangkuo Dai, Zhimin Ma, Yixin Qiu, Zewei Li, Xiaohua Fu, Hong Jiang, and Zhiyong Ma*, Excitation-Dependent Luminescence of 0D ((CH3)4N)2ZrCl6 across the Full Visible Region, J. Phys. Chem. Lett. 13(32),7553–7560(2022).
  15. Guangkuo Dai, Zhimin Ma,Yixin Qiu, Zewei Li, Xiaohua Fu, Hong Jiang, and Zhiyong Ma*, A Red-Emitting Hybrid Manganese Halide Perovskite C5H5NOMnCl2·H2O Featuring One-Dimensional Octahedron Chains, Inorg. Chem. 61, 12635−12642(2022).
  16. Chen Qian, Zhimin Ma, Xiaohua Fu, Xue Zhang, Zewei Li, Huiwen Jin, Mingxing Chen, Hong Jiang, Xinru Jia, Zhiyong Ma*,More than Carbazole Derivatives Activate Room Temperature Ultralong Organic Phosphorescence of Benzoindole Derivatives,  Adv. Mater. 34, 220054 (2022).
  17. Yixin Qiu, Zhimin Ma, Zewei Li, Huaiyang Sun, Guangkuo Dai, Xiaohua Fu, Hong Jiang*, and Zhiyong Ma*, Solely 3-Coordinated Organic–Inorganic Hybrid Copper(I) Halide: Hexagonal Channel Structure, Turn-On Response to Mechanical Force, Moisture, and Amine, Inorg. Chem. 61, 21, 8320–8327 (2022).
  18. Chengzhen Shen, Jie Peng, Jianxin Guan, Chuangqing Hao, Zhihao Yu, Hong Jiang∗, Junrong Zheng∗, Relative Molecular Orientations in Organic Optoelectronic Films Probed via Polarization-Selected UV/IR Mixed Frequency Ultrafast Spectroscopy, Ch. J. Chem. Phys. 35, 95 (2022).
  19. Yulv Yu, Yichen Cai, Minghui Liang, Xin Tan, Jin Huang, Fukue Kotegawa, Zezhou Li, Jihan Zhou, Hong Jiang*, Masafumi Harada and Yuan Wang*, Highly selective synthesis of multicarbon compounds by carbon dioxide hydrogenation over Pt nanocrystals anchoring Ru clusters, Catal. Sci. Technol. 12, 3786-3792 (2022).
  20. Jun-Zhong Xie, Xu-Yuan Zhou, Dong Luan, and Hong Jiang*, Machine Learning Force Field Aided Cluster Expansion Approach to Configurationally Disordered Materials: Critical Assessment of Training Set Selection and Size Convergence, J. Chem. Theory Comput. 18,3795–3804 (2022).
  21. Xin Qu, Peng Xu, Hong Jiang*,  Lixin He,*  and Xinguo Ren*, DFT+U within the framework of linear combination of numerical atomic orbitals, J. Chem. Phys. 156, 234104 (2022).
  22. 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 Catal. 12(4), 2244–2252 (2022).
  23. Zhichen Pu, Ning Zhang, Hong Jiang, Yunlong Xiao*, Approach for noncollinear GGA kernels in closed-shell systems, Phys. Rev. B 105, 035114 (2022). 
  24. Diming Xu, Pohua Chen, Luyao Peng, Jingsong Gao, Yuanhua Xia, Hong Jiang, Junliang Sun*, Synthesis, crystal structure and luminescence property in Y2ZnGe4O12:Eu3+, J. Solid State Chem. 307, 122807 (2022).
  25. Numan Hasan, Dr. Zhimin Ma, Jianwei Liu, Zewei Li, Chen Qian, Yan Liu, Mingxing Chen, Hong Jiang, Xinru Jia, Zhiyong Ma*, Selective Expression of a Carbazole-Phenothiazine Derivative Leads to Dual-mode AIEE, TADF and Distinctive Mechanochromism, ChemPhysChem, 22, 2093-2098 (2021).
  26. Chen Qian, Zhimin Ma, Bingxin Yang, Xianjiang Li, Jiayao Sun, Zewei Li, Hong Jiang, Mingxing Chen, Xinru Jia and Zhiyong Ma*, Carbazole & benzoindole-based purely organicphosphors: a comprehensive phosphorescence mechanism, tunable lifetime and an advanced encryption system, J. Mater. Chem. C 9, 14294-14302(2021)
  27. Huabo Zhao, Hong Jiang, Meng Cheng, Quan Lin, Yijun Lv, Yao Xu, Junzhong Xie, Jinxun Liu, Zhuowu Me, and Ding Ma*, Boron adsorption and its effect on stability and CO activation of χ-Fe5C2 catalyst: an ab initio DFT study , Applied Catalysis A, General 627, 118382 (2021).
  28. 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 Commun. 12, 6294 (2021). 
  29. Yue-Chao Wang and Hong Jiang*,Constrained Density Functional Theory Plus the Hubbard U Correction Approach for the Electronic Polaron Mobility: A Case Study of TiO2, Chinese J. Chem. Phys. 34, 541-551 (2021).
  30. Min-Ye Zhang and Hong Jiang*, Accurate Prediction of Band Structure of FeS2: A Hard Quest of Advanced First-Principles Approaches,Frontiers of Chemistry, 9, 747972 (2021).
  31. Huai-Yang Sun, Shuo-Xue Li, and Hong Jiang*, Pros and cons of the time-dependent hybrid density functional approach for calculating the optical spectra of solids: a case study of CeO2, Phys. Chem. Chem. Phys. 23, 16296-16306(2021)
  32. Tong Shen, Xiao-Wei Zhang, Min-Ye Zhang, Hong Jiang* and Xin-Zheng Li*, Accurate GW0 band gaps and their phonon-induced renormalization in solids, Chin. Phys. B, 37, 117101 (2021).
  33. Jianwei Liu, Zhimin Ma, Zewei Li, Yan Liu, Xiaohua Fu, Hong Jiang, Zhiyong Ma* and Xinru Jia, Room-temperature white and color-tunable afterglow by manipulating multi-mode triplet emissions, J. Mater. Chem. C, 9, 3257 (2021).
  34. Jianwei Liu, Zhimin Ma, Zewei Li, Yan Liu, Xiaohua Fu, Hong Jiang, Zhiyong Ma*, Xinru Jia, Crystal-state quad-mode triplet emissions of D-A-A'-D type phosphors with AIEE and visible-light-excited persistent phosphorescence, Dyes and Pigments, 188, 109178 (2021).
  35. Dong Luan and Hong Jiang*, Theoretical Study of Surface Segregation and Ordering in Ni-based Bimetallic Surface Alloys, J. Chem. Phys. 154, 074702 (2021) .
  36. Yu Zhang, Xingyi Liu, Huaiyang Sun, Jinxia Zhang, Xiaowen Gao, Chuang Yang, Qi Li, Hong Jiang*, Juan Wang*, andDongsheng Xu*,Strong Self-Trapped Exciton Emissions in Two-dimensional Na-InHalide Perovskites Triggered by Antimony Doping,Angew. Chem. Int. Ed. 60, 7587-7592 (2021).
  37. Xinguo Ren, Florian Merz, Hong Jiang, Yi Yao, Markus Rampp, Hermann Lederer, Volker Blum, and Matthias Scheffler, All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks, Phys. Rev. Materials 5, 013807 (2021).
  38. Chengbo Wang, Yuting Zhang, Feidan Gu, Ziran Zhao, Haisheng Li, Hong Jiang, Zuqiang Bian, Zhiwei Liu*, Illumination Durability and High-Efficiency Sn-Based Perovskite Solar Cell under Coordinated Control of Phenylhydrazine and Halogen Ions, Matter, 4, 709-721(2021).
  39. Han-Xiao Li,Xu-Yuan Zhou,Yue-Chao Wang and Hong Jiang*, Theoretical study of Na+ transport in solid-state electrolyte Na3OBr based on deep potential molecular dynamics, Inorg. Chem. Front., 8, 425-432 (2021),
  40. Tong Shen, Xiao-Wei Zhang, Honghui Shang, Min-Ye Zhang, Xinqiang Wang, En-Ge Wang, Hong Jiang*, Xin-Zheng Li*, The influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical spectra of hexagonal boron nitride, Phys. Rev. B 102, 045117 (2020) arXiv:2003.12704.
  41. Xi Xu and Hong Jiang*, Anion order in perovskite oxynitrides AMO2N (A = Ba, Sr, Ca; M = Ta, Nb): a first-principles based investigation, RSC Advances 10, 24410-24418(2020).
  42. Xingyi Liu,Xi Xu, Ben Li, Lanlan Yang, Qi Li, Hong Jiang*, Dongsheng Xu*, Tunable Dual-Emission in Monodispersed Sb3+/Mn2+ Codoped Cs2NaInCl6 Perovskite Nanocrystals through an Energy Transfer Process, Small 16, 2002547 (2020).
  43. Xingyi Liu, Xi Xu, Ben Li, Yongqi Liang, Qi Li, Hong Jiang* and Dongsheng Xu*, Sb-Doping Induced Highly Efficient Warm-White Emission in Indium-Based Zero-Dimensional Perovskites, CCS Chemistry, 2, 216-224 (2020).
  44. Mengqi Zeng,Jinxin Liu, Lu Zhou, Rafael G. Mendes, Yongqi Dong, Min-Ye Zhang,Zhi-Hao Cui, Zhonghou Cai, Zhan Zhang, Daming Zhu, Tieying Yang, Xiaolong Li, Jianqiang Wang, Liang Zhao, Guoxian Chen, Hong Jiang, Mark H. Rümmeli, Hua Zhou* and Lei Fu*, Bandgap tuning of two-dimensional materials by sphere diameter engineering, Nature Materials 19,528–533(2020).
  45. Hanlin Huang Yu Jin, Zhigang Chai, Xianrui Gu, Yongqi Liang, Qi Li, Haichao Liu, Hong Jiang*, Dongsheng Xu*, Surface charge-induced activation of Ni-loaded CdS for efficient and robust photocatalytic dehydrogenation of methanol, Applied Catalysis B: Environmental 257,117869 (2019).
  46. Kefa Shen, Dong Luan, Hong Jiang*, Fang Zeng, Bo Wei, Fei Pang, Jianping Ge*, NixCoy Nanocatalyst Supported by ZrO2 Hollow Sphere for Dry Reforming of Methane: Synergetic Catalysis by Ni and Co in Alloy, ACS Appl. Mater. Interfaces 11, 24078−24087(2019).
  47. Min-Ye Zhang and Hong Jiang*,Electronic Band Structure of Cuprous and Silver Halides: a Numerically Accurate All-Electron GW Study, Phys. Rev. B. 100, 205123(2019) arXiv:1906.02472v1. (2019).
  48. Xi Xu and Hong Jiang*,First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO2N, J. Mater. Chem. A. 7, 14583-14591 (2019)
  49. Yue-Chao Wang and Hong Jiang*, Local screened Coulomb correction approach to strongly correlated d -electron systems, J. Chem. Phys.150,154116 (2019).
  50. Yulong Sun, Yuechao Wang, Xinmiao Liang, Yuanhua Xia, Linfeng Peng, Huanhuan Jia,Hanxiao Li, Liangfei Bai, Jiwen Feng, Hong Jiang*, and Jia Xie*,Rotational Cluster Anion Enabling Superionic Conductivity in Sodium-Rich Antiperovskite Na3OBH4, J. Am. Chem. Soc. 141, 5640−5644 (2019).
  51. Xi Xu and Hong Jiang*, Cluster expansion based configurational averaging approach to bandgaps of semiconductor alloys , J. Chem. Phys. 150, 034102 (2019).
  52. Hong Jiang,Revisiting the GW Approach to d- and f-electron Oxides, Phys. Rev. B, 97, 245132(2018).
  53. Zhi-Hao Cui, Yue-Chao Wang, Min-Ye Zhang, Xi Xu, Hong Jiang*,Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors, J. Phys. Chem. Lett. 9, 2338-2345(2018).
  54. Min-Ye Zhang, Zhi-Hao Cui, and Hong Jiang*, Relative Stability of FeS2 Polymorphs with the Random Phase Approximation Approach,J. Mater. Chem. A,6, 6606-6616 (2018).
  55. 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).
  56. S. Lou, and H. Jiang*, Theoretical Study of Adsorption of Organic Phosphines on Transition Metal Surfaces, Molecular Physics 116,944-955(2018)
  57. 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).
  58. 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).
  59. 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).
  60. 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.
  61. 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),
  62. 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).
  63. 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).
  64. 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).
  65. 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).
  66. 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).
  67. 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).
  68. 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).
  69. 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).
  70. 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).
  71. 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).
  72. 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 Nanotube，Phys. Chem. Chem. Phys. 18 , 2307-12311(2016).
  73. 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).
  74. Hong Jiang* and Peter Blaha, GW with linearized augmented planewaves extended by high-energy local orbitals, Phys. Rev. B, 93,115203(2016).
  75. 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).
  76. 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).
  77. 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).
  78. 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).
  79. 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).
  80. Xiao Wang, Juan Yang, Ruoming Li, Hong Jiang* and Yan Li*，Deformation of single-walled carbon nanotubes by interaction with graphene: A first-principles study，J. Comput. Chem.36, 717-722 (2015).
  81. 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).
  82. 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).
  83. 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).
  84. 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).
  85. 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).
  86. 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.
  87. Hong Jiang* and Yu-Chen Shen,Ionization potentials of semiconductors from first-principles, J. Chem. Phys. 139, 164114 (2013).
  88. 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.
  89. Hong Jiang, Band Gaps from the Tran-Blaha modified Becke-Johnson Approach: a Systematic Investigation, J. Chem. Phys. 138, 134115(2013).
  90. 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
  91. 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).
  92. 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).
  93. 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).
  94. 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).
  95. 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).
  96. Hong Jiang*, Patrick Rinke and Matthias Scheffler, Electronic properties of lanthanide oxides from the GW perspective, Phys. Rev. B, 86, 125115(2012).
  97. Hong Jiang, Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach J. Phys. Chem. C 116,7664-7671(2012).
  98. 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).
  99. 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).
  100. 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).
  101. Hong Jiang, Structural and electronic properties of ZrX2 and HfX2(X=S, and Se) from first principles calculations J. Chem. Phys.134, 204705 (2011).
  102. 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).
  103. 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).
  104. Hong Jiang and Eberhard Engel, Orbital-dependent representation of correlation energy functional, Z. Phys. Chem. 224, 455 (2010).
  105. 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).
  106. 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).
  107. Hong Jiang and Eberhard Engel, Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms J. Chem. Phys. 127, 184108 (2007).
  108. 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).
  109. 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)
  110. Hong Jiang and Eberhard Engel, Second Order Kohn-Sham Perturbation Theory: Correlation Potential for Atoms in a Cavity, J. Chem. Phys. 123, 224102 (2005).
  111. Eberhard Engel and Hong Jiang, Solubility of the OPM integral equation for finite systems, Phys. Rev. A 72, 052503 (2005).
  112. 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).
  113. 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) .
  114. Hong Jiang, Ullmo Denis, Weitao Yang and Harold U. Baranger, Scrambling and Gate Effects in Realistic Quantum Dots, Phys. Rev. B 71, 085313 (2005).
  115. 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).
  116. Hong Jiang, Weitao Yang, Conjugate-gradient optimization method for orbital-free density functional calculations, J. Chem. Phys. 121, 2030 (2004).
  117. 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).
  118. Hong Jiang, Harold U. Baranger and Weitao Yang, Density-functional theory simulation of large quantum dots, Phys. Rev. B 68, 165337 (2003).
  119. 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).
  120. Hong Jiang, Xin Sheng Zhao, New propagators for quantum-classical molecular dynamics simulations J. Chem. Phys. 113,930(2000).
  121. Hong Jiang, Xin Sheng Zhao, Proposals for the propagation of quantum time-dependent self-consistent field equations. Chem. Phys. Lett. 319, 555(2000).