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Topological band gap in intercalated epitaxial graphene
Kim, Minsung, Wang, Cai-Zhuang, Tringides, Michael C., Hupalo, Myron, Ho, Kai-Ming
Published in Solid state communications (01.11.2023)
Published in Solid state communications (01.11.2023)
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Evolution of Irradiation Defects in W and W-Re Systems: A Density Functional Theory and Rate Theory Study
Tianyuan Xin, Yiying Yang, Yuexia Wang, Lu Wu, Rongjian Pan, Qiu Xu, Xiaoyong Wu
Published in Metals (07.12.2023)
Published in Metals (07.12.2023)
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Switchable S = 1/2 and J = 1/2 Rashba bands in ferroelectric halide perovskites
Kim, Minsung, Im, Jino, Freeman, Arthur J., Ihm, Jisoon, Jin, Hosub
Published in Proceedings of the National Academy of Sciences - PNAS (13.05.2014)
Published in Proceedings of the National Academy of Sciences - PNAS (13.05.2014)
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What can lattice DFT teach us about real-space DFT?
Sobrino, Nahual, Jacob, David, Kurth, Stefan
Published in The Journal of chemical physics (21.10.2023)
Published in The Journal of chemical physics (21.10.2023)
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Effects of gas adsorption on monolayer Si2BN and implications for sensing applications
Babar, Vasudeo, Murat, Altynbek, Schwingenschlögl, Udo
Published in Journal of physics. Condensed matter (19.08.2020)
Published in Journal of physics. Condensed matter (19.08.2020)
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The dynamic regulation effect in X@Fe-N4/C electrocatalyst for the sequential oxygen reduction reaction
Zhang, Xiaoming, Wang, Suli, Xia, Zhangxun, Li, Huanqiao, Yu, Shansheng, Sun, Gongquan
Published in Colloids and surfaces. A, Physicochemical and engineering aspects (20.05.2025)
Published in Colloids and surfaces. A, Physicochemical and engineering aspects (20.05.2025)
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High-efficiency electrochemical nitrate reduction to ammonia via boron-doped hydroxyl oxide cobalt induced electron delocalization
Guo, Jing, Wang, Qi, Chen, Chunxia, Zhang, Chunfa, Xu, Yinghua, Zhang, Yushuo, Hong, Yan, Kan, Ziwang, Wu, Yingjie, Sun, Tantan, Liu, Song
Published in Journal of colloid and interface science (15.12.2024)
Published in Journal of colloid and interface science (15.12.2024)
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Mechanism of Dibenzofuran Hydrodeoxygenation on the Surface of Pt(111): A DFT Study
Wang, Xing-Bao, Xie, Zi-Zheng, Guo, Liang, Du, Zhen-Yi, Li, Wen-Ying
Published in Catalysis today (15.03.2021)
Published in Catalysis today (15.03.2021)
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Study on Ca Segregation toward an Epitaxial Interface between Bismuth Ferrite and Strontium Titanate
Haselmann, Ulrich, Haberfehlner, Georg, Pei, Weijie, Popov, Maxim N, Romaner, Lorenz, Knez, Daniel, Chen, Jian, Ghasemi, Arsham, He, Yunbin, Kothleitner, Gerald, Zhang, Zaoli
Published in ACS applied materials & interfaces (11.03.2020)
Published in ACS applied materials & interfaces (11.03.2020)
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Internal electric field-assisted copper ions chelated polydopamine/titanium dioxide nano-thin film heterojunctions activate peroxymonosulfate under visible light to catalyze degradation of gatifloxacin: Theoretical calculations and biotoxicity analysis
Ding, Chunsheng, Lu, Yuqing, Xiang, Ming, Wu, Fen, Chen, Peng, Gan, Wei, Guo, Jun, Li, Jianrou, Ling, Qi, Zhao, Ziwei, Chen, Lei, Zhang, Miao, Sun, Zhaoqi
Published in Journal of colloid and interface science (15.09.2023)
Published in Journal of colloid and interface science (15.09.2023)
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uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding
Kim, Minho, Kim, Won June, Gould, Timothy, Lee, Eok Kyun, Lebègue, Sébastien, Kim, Hyungjun
Published in Journal of the American Chemical Society (05.02.2020)
Published in Journal of the American Chemical Society (05.02.2020)
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High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Unsleber, Jan P., Liu, Hongbin, Talirz, Leopold, Weymuth, Thomas, Mörchen, Maximilian, Grofe, Adam, Wecker, Dave, Stein, Christopher J., Panyala, Ajay, Peng, Bo, Kowalski, Karol, Troyer, Matthias, Reiher, Markus
Published in The Journal of chemical physics (28.02.2023)
Published in The Journal of chemical physics (28.02.2023)
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