106. Shicheng Jiang, Hui Wei, Jigen Chen, Chao Yu, *Ruifeng Lu, and *C. D. Lin, “Effect of transition dipole phase on high-order-harmonic generation in solid materials”, Physical Review A 95, 053850 (2017).

105. Dewei Rao, Lingyan Zhang, Zhaoshun Meng, Xirui Zhang, Yunhui Wang, Guanjun Qiao, *Xiangqian Shen, *Hui Xia, Jiehua Liu, and *Ruifeng Lu, “Ultrahigh energy storage and ultrafast ion diffusion in borophene-based anodes for rechargeable metal ion batteries”, Journal of Materials Chemistry A 5, 2328 (2017).

104. Haiqi Gao, Qi Shi, Dewei Rao, Yadong Zhang, Jiaye Su, Yuzhen Liu, *Yunhui Wang, Kaiming Deng, and *Ruifeng Lu, “Rational Design and Strain Engineering of Nanoporous Boron Nitride Nanosheet Membranes for Water Desalination”, The Journal of Physical Chemistry C 12122105(2017).

103. Dewei Rao, Lingyan Zhang, Yunhui Wang, Zhaoshun Meng, Xinye Qian, Jiehua Liu, *Xiangqian Shen, Guanjun Qiao, and *Ruifeng Lu, “Mechanism on the Improved Performance of Lithium Sulfur Batteries with MXene-based Additives”, The Journal of Physical Chemistry C 121, 11047 (2017).

102. Yuzhen Liu, Zhaoshun Meng, Xiaojian Guo, Genjian Xu, Dewei Rao, *Yunhui Wang, Kaiming Deng, and *Ruifeng Lu, “Ca-embedded C2N: An efficient adsorbent for CO2 capture”, Physical Chemistry Chemical Physics 19, 28323 (2017).

101. Yunhui Wang, Zhongjin He, *Krishna M. Gupta, Qi Shi, and *Ruifeng Lu, “Molecular dynamics study on water desalination through functionalized nanoporous graphene”, Carbon 116, 120 (2017).

100. Shicheng Jiang, Chao Yu, Guanglu Yuan, Tong Wu, and *Ruifeng Lu, “Dissociation and Ionization of Quasi-Periodically Vibrating H2+ in Intense Few-Cycle Mid-Infrared Laser Fields”, Scientific Reports 7, 42086 (2017).

99. Shicheng Jiang, Chao Yu, Guanglu Yuan, Tong Wu, Ziwen Wang, and *Ruifeng Lu, “Quantum-trajectory analysis for charge transfer in solid materials induced by strong laser fields”, Journal of Physics: Condensed Matter 29, 275702 (2017) Selected as one of Highlights of 2017.

98. Yadong Zhang, Zhaoshun Meng, Qi Shi, Haiqi Gao, Yuzhen Liu, Yunhui Wang, Dewei Rao, Kaiming Deng, and *Ruifeng Lu, “Nanoporous MoS2 monolayer as a promising membrane for purifying hydrogen and enriching methane”, Journal of Physics: Condensed Matter 29, 375201 (2017).

97. Tao Wu, Kaiming Deng, *Weiqiao Deng, and *Ruifeng Lu, “Diverse carrier mobility of monolayer BNCX: A combined density functional theory and Boltzmann transport theory study”, Journal of Physics: Condensed Matter 29, 455305 (2017).

96. Tao Wu, Tingting Wang, Lei Sun, Kaiming Deng, *Weiqiao Deng, and *Ruifeng Lu, “A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide”, ChemistrySelect 2, 4533 (2017).

95. Qi Shi, Zhongjin He, Krishna M. Gupta, Yunhui Wang, and *Ruifeng Lu, “Efficient ethanol/water separation via functionalized nanoporous graphene membranes: Insights from molecular dynamics study”, Journal of Materials Science 52, 173 (2017).

94. Pengfei Cheng, Tao Wu, Jiangwei Zhang, Yajuan Li, Junxue Liu, Lei Jiang, Xin Mao, Rui-Feng Lu, Wei-Qiao Deng, and Keli Han, “(C6H5C2H4NH3)2Gel4: A Layered Two-Dimensional Perovskite with Potential for Photovoltaic Applications”, The Journal of Physical Chemistry Letters 8, 4402 (2017).

93. Pengxiang Qiu, Chenmin Xu, Huan Chen, Fang Jiang, Xin Wang, Ruifeng Lu, and Xirui Zhang, “One step synthesis of oxygen doped porous graphitic carbon nitride with remarkable improvement of photo-oxidation activity: Role of oxygen on visible light photocatalytic activty”, Applied Catalysis B: Environmental 206, 319 (2017) ESI Highly Cited Paper.

92. Kaiyue Zhu, Tao Wu, Yue Zhu, Xuning Li, Mingrun Li, Ruifeng Lu, Junhu Wang, Xuefeng Zhu, and Weishen Yang, “Layered Fe-Substituted LiNiO2 Electrocatalysts for High-Efficiency Oxygen Evolution Reaction”, ACS Energy Letters 2, 1654 (2017).

91. Lei Sun, Li Yang, Yadong Zhang, Qi Shi, Ruifeng Lu, and Weiqiao Deng, “Accurate van der Waals Force Field for Gas Adsorption in Porous Materials”, Journal of Computational Chemistry 38, 1991 (2017) Selected as Cover

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