Properties of the silver cyclic amide Ag-2(C4H4NO2)(2)(H2O) crystal from the periodic DFT computations

A molecular crystal of silver cyclic amide Ag-2(C4H4NO2)(2)(H2O) is studied using first-principles density functional theory calculations within the generalized gradient approximation (GGA). A number of different exchange-correlation functionals are considered for a possible treatment of the system....

• 主要作者: Stashans, A. (author)
• 其他作者: Castillo Malla, D. (author)
• 格式: article
• 出版: 2017
• 主題: generalized gradient approximation; antimicrobial activity; complexes; acid; oxygen; atoms
• 在線閱讀: http://dx.doi.org/10.1134/S0022476614040052; http://dspace.utpl.edu.ec/handle/123456789/19081