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Huai-Yang Sun, Lin Xiong and Hong Jiang*, Towards first-principles approaches for mechanistic study of self-trapped exciton luminescence, sumitted to Chem. Phys. Rev. (2023).
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 in press (2023).
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).
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). DOI:10.1002/eem2.12382 (2023).
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).
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).
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)
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
Zhichen Pu, Ning Zhang, Hong Jiang, Yunlong Xiao*, Approach for noncollinear GGA kernels in closed-shell systems, Phys. Rev. B 105, 035114 (2022).
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).
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).
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)
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).
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).
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).
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).
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)
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).
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).
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).
Dong Luan and Hong Jiang*, Theoretical Study of Surface Segregation and Ordering in Ni-based Bimetallic Surface Alloys, J. Chem. Phys. 154, 074702 (2021) .
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).
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).
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).
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),
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).
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).
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.
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).
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).
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).
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).
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).
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).
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).
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).
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)
Yue-Chao Wang and Hong Jiang*, Local screened Coulomb correction approach to strongly correlated d -electron systems, J. Chem. Phys.150,154116 (2019).
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).
Xi Xu and Hong Jiang*, Cluster expansion based configurational averaging approach to bandgaps of semiconductor alloys , J. Chem. Phys. 150, 034102 (2019).
Hong Jiang,Revisiting the GW Approach to d- and f-electron Oxides, Phys. Rev. B, 97, 245132(2018).
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).
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).
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).
S. Lou, and H. Jiang*, Theoretical Study of Adsorption of Organic Phosphines on Transition Metal Surfaces, Molecular Physics 116,944-955(2018)
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).
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).
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