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40. Z. Zhang, M. Wu, L. Wang, J. Wang, Y. Cheng, L. Li, H. Dong, H. Liu, Z. Hong, K. Cho, F. Lu, W. Wang*, W. H. Wang*, Exploring microscopic mechanism of pseudocapacitance with electronic structures in monolayer 1T-MoS2 electrodes for supercapacitors, Mater. Chem. Front. (accepted, 2019). 39. P. Liu, M. Wu, H. Liu, F. Lu, W. H. Wang, K. Cho, First-Principle Prediction on STM Tip Manipulation of Ti Adatom on Two-Dimensional Monolayer YBr3, Scanning, 5434935 (2019). 38. D. Y. Liu, Z. Sun, F. Lu, W. H. Wang, L. J. Zou, Correlation-driven Lifshitz transition in electron-doped iron selenides (Li,Fe)OHFeSe, Phys. Rev. B, 98(19), 195137 (2018) 37. P. Liu , X. Luo, Y. Cheng, X. W. Wang, W. Wang, H. Liu, K. Cho, W. H. Wang, F. Lu*, Physical realization of 2D spin liquid state by ab initio design and strain engineering in FeX3, J. Phys.: Condens. Matter, 30(32), 325801 (2018). 36. S. Ju, M. Wu, H. Yang, N. Wang, Y. Zhang, P. Wu, P. Wang, B. Zhang, K. Mu, Y. Li, D. Guan, D. Qian, F. Lu, D. Liu, W. H. Wang*, X. H. Chen, Z. Sun*, Angle-resolved photoemission spectroscopy study of ultrathin Bi(110) film on black phosphorus substrate, Chin. Phys. Lett., 35(7), 077102 (2018). 35. M. Wu, X. Yao, Y. Hao, H. Dong, Y. Cheng, H. Liu, F. Lu, W. Wang, K. Cho, W. H. Wang*, Electronic structures, magnetic properties and band alignments of 3d transition metal atoms doped monolayer MoS2, Phys. Lett. A, 382(2-3), 111-115 (2018). 34. P. Liu, F. Lu,* M. Wu, X. Luo, Y. Cheng, X. W. Wang, W. Wang, W. H. Wang, H. Liu and K. Cho, Electronic structures and band alignments of monolayer metal trihalide semiconductors MX3, J. Mater. Chem. C, 5 (35), 9066 (2017). 33. Y. Zhang, L. Han, C. Wang, W. H. Wang*, T. Ling, J. Yang, C. Dong, F. Lin*, and X.W. Du*, Zinc-Blende CdS Nanocubes with Coordinated Facets for Photocatalytic Water Splitting, ACS Catal., 7(2), 1470−1477 (2017). 32. S. Chen, P. Tong, J. Wu, W. H. Wang*, W. Wang, Electronic structures and crystal field splitting of antiperovskite XNMn3 (X=3d and 4d elements), Comp. Mater. Sci., 132, 132-136 (2017). 31. W. H. Wang*, C. Gong,W. Wang, F. Kong, H. Kim,S. K. Fullerton-Shirey, A. Seabaugh, K. Cho*, Energetics of metal ion adsorption on and diffusion through crown ethers: First principles study on two-dimensional electrolyte, Solid State Ionics, 301, 176-181 (2017). 30. H. B. Li, Z. yang, J. Liu, X. Yao, K. Xiong, H. Liu, W. H. Wang, F. Lu, W. Wang*, Electronic properties and native point defects of high efficient NO oxidation catalysts SmMn2O5, Appl. Phys. Lett., 109(21), 211903 (2016). 29. F. Lu, W. Wang, X. G. Luo, X. J. Xie, Y. Cheng, H. Dong, H. Liu, W. H. Wang*, A class of monolayer metal halogenides MX2: Electronic structures and band alignments, Appl. Phys. Lett., 108(13), 132104 (2016). 28. Y. Q. Hu, C. H. Wang, H. Dong, R. M. Wallace, K. Cho, W. H. Wang*,W. Wang*, Origin of Indium diffusion in high-k oxide HfO2, ACS Appl. Mater. Interfaces,8(11), 7595-7600 (2016). 27. H. B. Li, W. H. Wang, X. Qian, Y. Cheng, X. Xie, J. Liu, S. Sun, J. Zhou, Y. Hu, J. Xu, L. Li, Y. Zhang, X. Du, K. Gao, Z. Li, C. Zhang, S. Wang, H. Chen, Y. Zhao, F. Lu*, W. Wang*, and H. Liu, Identifying the descriptor governing NO oxidation on mullite Sm(Y, Tb, Gd, Lu)Mn2O5 for diesel exhaust cleaning, Catal. Sci. Technol., 6(11) 3971-3975 (2016). 26. H. B Li, W. Wang, X. J. Xie, Y. H. Cheng, Z. Zhang, H. Dong, R. Zheng, W. H. Wang*, F. Lu*, H. Liu, Electronic Structure and Ferromagnetism Modulation in Cu/Cu2O Interface: Impact of Interficial Cu Vacancy and Its Diffusion, Scientific Reports, 5, 15191 (2015). 25. W. H. Wang, C. Gong, W. Wang, S. K. Fullerton-Shirey, A. Seabaugh and K. Cho, First-Principles Study of Crown Ether and Crown Ether-Li Complex Interactions with Graphene, J. Phys. Chem. C, 119(34), 20016-20022 (2015). 24. X. J. Xie, H. B. Li, W. C. Wang, Feng Lu, H. Y. Yu, W. H. Wang*, Y. H. Cheng*, R. K. Zheng, and H. Liu, Room-temperature ferromagnetism induced by Cu vacancies in Cux(Cu2O)1−x granular films, Chinese Physics B, 24 (9), 097504/1-5, (2015). 23. C. H. Wang, W. H. Wang, Feng Lu, Y. H. Cheng, L. R. Ren, W. C. Wang*, and H. Liu*, Pure and Oxidized Ag Substrate Influence on the Phase Transformation and Semiconducting Behaviors of Layered ZnO: A First Principles Study, J. Phys. Chem. C, 119 (9), 4891–4897 (2015). 22. F. Lu, D. Y. Liu, W. H. Wang*, H. Liu and W. Wang, The quasi-one- dimensional character of spin waves in K2Fe7Se8, New J Phys., 15(9), 093043/1-6 (2013). 21. H. B. Li, X. J. Xie, W. Wang, Y. H. Cheng, W. H. Wang*, L. Y. Li, H. Liu*, G. Wen, and R. K. Zheng, Room-temperature ferromagnetism in nanocrystalline Cu/Cu2O core-shell structures prepared by magnetron sputtering, APL Mater., 1(4), 042106/1-7 (2013).