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Zhishan Luo, Chongze Hu, Lin Xie, Hongbo Nie, Congying Xiang, Xinfu Gu, Jiaqing He, Wenqing Zhang*，Zhiyang Yu*，and Jian Luo*，A highly asymmetric interfacial superstructure in WC: expanding the classic grain boundary segregation and new complexion theories†, Materials Horizons, 2020, 7, 173—180.
Bing He, Anjiang Ye, Shuting Chi, Penghui Mi, Yunbing Ran, Liwen Zhang, Xinxin Zou,Bowei Pu, Qian Zhao, Zheyi Zou, Da Wang, Wenqing Zhang, Jingtai Zhao, Maxim Avdeev, & Siqi Shi*, CAVD, towards better characterization of void space for ionic transport analysis, Scientific Data, 2020 7:153.
Weiyi Xia, Weiwei Gao, Gabriel Lopez-Candales, Yabei Wu, Wei Ren, Wenqing Zhang, and Peihong Zhang*, Combined subsampling and analytical integration for efficient large-scale GW calculations for 2D systems, npj Computational Materials, 2020, 6:118.
Cheng-Gong Han*, Xin Qian*, Qikai Li, Biao Deng, Yongbin Zhu, Zhijia Han, Wenqing Zhang, Weichao Wang, Shien-Ping Feng, Gang Chen*, Weishu Liu*, Giant thermopower of ionic gelatin near room temperature, Science, 2020,368, 1091–1098.
Bing He, Shuting Chi, Anjiang Ye, Penghui Mi, Liwen Zhang, Bowei Pu, Zheyi Zou, Yunbing Ran, Qian Zhao, Da Wang, Wenqing Zhang, Jingtai Zhao, Stefan Adams, Maxim Avdeev & Siqi Shi*, High-throughput screening platform for solid electrolytes combining hierarchical iontransport prediction algorithms, Scientific Data, 2020, 7:151.
Yabei Wu, Weiyi Xia, Yubo Zhang, Wenguang Zhu, Wenqing Zhang*, and Peihong Zhang*, Remarkable Band-Gap Renormalization via Dimensionality of the Layered Material C3B, Physical Review Applied, 2020, 14, 014073.
Zhijia Han, Zhigang Gui, Y. B. Zhu, Peng Qin, Bo-Ping Zhang, Wenqing Zhang , Li Huang*, and Weishu Liu*, The Electronic Transport Channel Protection and Tuning in Real Space to Boost the Thermoelectric Performance of Mg3+δSb2-yBiy near Room Temperature, Research, 2020, 1672051.
Tian Zhou, Zhuhong Li, Yajuan Cheng, Yuxiang Ni, Sebastian Volz, Davide Donadio, Shiyun Xiong*, Wenqing Zhang and Xiaohong Zhang*, Thermal transport in amorphous small organic materials: a mechanistic study†, Physical Chemistry Chemical Physics, 2020, 22, 3058—3065.
Xin Li, Ye Sheng, Lihua Wu, Shunbo Hu, Jiong Yang*, David J. Singh, Jihui Yang, and Wenqing Zhang*, “Defect-mediated Rashba engineering for optimizing electrical transport in thermoelectric BiTeI”, NPJ Computational Materials, 2020, 6, 107.
Zichen Wei, Chenyang Wang*, Jiye Zhang, Jiong Yang, Zhili Li, Qidong Zhang, Pengfei Luo, Wenqing Zhang, Enke Liu*, and Jun Luo*, “Precise regulation of carrier concentration in thermoelectric BiSbTe alloys via magnetic doping”, ACS Appl. Mater. Interfaces, 2020, 12, 20653-20663.
Bo Liu, Da Wang, Maxim Avdeev, Siqi Shi*, Jiong Yang*, and Wenqing Zhang*, “High-Throughput Computational Screening of Li-Containing Fluorides for Battery Cathode Coatings”, ACS Sustainable Chemistry & Engineering, 2020,8, 948-957.
Bo Liu, Jian Liu, Jiong Yang, Da Wang, Caichao Ye, Deyu Wang, Maxim Avdeev, Siqi Shi*, Jihui Yang*, and Wenqing Zhang*, “Ab initio thermodynamic optimization of Ni-rich Ni-Co-Mn oxide cathode coatings”, Journal of Power Sources, 2020,450, 227693.
Youwei Wang, Junkai Wang, Xiaolin Zhao, Wujie Qiu, Erhong Song, Wenqing Zhang*, Xiangfeng Liu* and Jianjun Liu*, Reducing the charge overpotential of Li–O2 batteries through band-alignment cathode design. Energy & Environmental Science 2020, doi: 10.1039/D0EE01551B 206.
Lili Zhang, Gang Wang, Yubo Zhang, Zhipeng Cao, Yu Wang, Tianjun Cao, Cong Wang, Bin Cheng, Wenqing Zhang, Xiangang Wan, Junhao Lin*, Shi-Jun Liang*, and Feng Miao*, Tuning Electrical Conductance in Bilayer MoS2 through Defect-Mediated Interlayer Chemical Bonding, ACSNano, 2020, doi:10.1021/acsnano.0c03665.
K. Xia, P. Nan, S. Tan, Y. Wang, B. Ge*, W Zhang*, S. Anand, X. Zhao, G.Snyder, T. Zhu*, Short-range order in defective half-Heusler thermoelectric crystals, Energy & Environmental Science, 2019, 12(5), 1568-1574.
Bo Liu, Jiong Yang*, Hongliang Yang, Caichao Ye, Yuanqing Mao, Jiping Wang, Siqi Shi, Jihui Yang*, Wenqing Zhang*, Rationalizing the interphase stability of Li| doped-Li7La3Zr2O12via automated reaction screening and machine learning, Journal of Materials Chemistry A, 2019, 7(34), 19961-19969.
Hao Ye*, Qi An, Wenqing Zhang, William A. Goddard III*, Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β-HMX to δ-HMX, The Journal of Physical Chemistry C, 2019, 123(14), 9231-9236.
Xin Sun, Xin Li, Jiong Yang*, Jinyang Xi, Ryky Nelson, Christina Ertural, Richard Dronskowski*, Weishu Liu, Gerald J. Snyder, David J. Singh, Wenqing Zhang*, Achieving band convergence by tuning the bonding ionicity in n‐type Mg3Sb2, Journal of computational chemistry, 2019, 40(18), 1693-1700.
Jiong Yang, Yancheng Wang, Hongliang Yang, Wei Tang, Jihui Yang, Lidong Chen, Wenqing Zhang*, Thermal transport in thermoelectric materials with chemical bond hierarchy, Journal of Physics-Condensed Matter, 2019, 31(18), 183002.
Fang, Xin Li, Chaoliang Hu, Qi Zhang, Jiong Yang*, Wenqing Zhang, Xinbing Zhao*, David J. Singh, Tiejun Zhu*, Complex Band Structures and Lattice Dynamics of Bi2Te3‐Based Compounds and Solid Solutions, Advanced Functional Materials, 2019, 29, 1900677.
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