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

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....

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Sonraí bibleagrafaíochta
Príomhchruthaitheoir: Stashans, A. (author)
Rannpháirtithe: Castillo Malla, D. (author)
Formáid: article
Foilsithe / Cruthaithe: 2017
Ábhair:
generalized gradient approximation
antimicrobial activity
complexes
acid
oxygen
atoms
Rochtain ar líne:http://dx.doi.org/10.1134/S0022476614040052
http://dspace.utpl.edu.ec/handle/123456789/19081
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http://dx.doi.org/10.1134/S0022476614040052
http://dspace.utpl.edu.ec/handle/123456789/19081

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