The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study
Liu, Huqiong, Chen, Xinrui, Li, Dongheng, Liu, Liuxie, Li, Laicai
Published in Surface science (01.02.2023)
Published in Surface science (01.02.2023)
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Journal Article
Polarizability as a tool to determine the electrostatic shielding effect of nanocarbon cages: a polarizability distribution study on noble gas endohedral fullerenes
Liu, Liuxie, Li, Laicai, Li, Quan, Zeng, Qun
Published in Physical chemistry chemical physics : PCCP (08.02.2017)
Published in Physical chemistry chemical physics : PCCP (08.02.2017)
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Journal Article
Polarizability as a tool to determine the electrostatic shielding effect of nanocarbon cages: a polarizability distribution study on noble gas endohedral fullerenesElectronic supplementary information (ESI) available: Variations in α and p(NG) with cage size computed at different levels, HOMO-LUMO gaps, mean polarizabilities, local and charge transfer polarizabilities for Cn at the M06-2X/SVP level, and radii of the uniform-field zone and the field penetration factors p at the fullerene centers.
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Journal Article
Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study
Liu, Liuxie, Li, Kai, Chen, Xiao, Liang, Xiaoqin, Zheng, Yan, Li, Laicai
Published in Journal of molecular modeling (01.04.2018)
Published in Journal of molecular modeling (01.04.2018)
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Journal Article
Confinement of hydrogen and hydroxyl radicals in water cages: a density functional theory study
Liu, Liuxie, Mao, Shuang, Li, Quan, Wang, Xiaolan, Yang, Mingli, Li, Laicai
Published in RSC advances (2017)
Published in RSC advances (2017)
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