Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study
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چکیده
منابع مشابه
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Density functional theory (DFT) calculations were performed to investigate adsorptions of vitamin C (Vit) on the surface a fullerene structure (Ful) in gaseous and water–solvated systems. Two models of Vit including OVit and MVit were created based on the original structure of Vit for OVit and methylation of all hydroxyl groups for MVit. All singular and hybrid structures were optimized and the...
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2015
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-015-1763-y