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The stronger antioxidant capacity of the flavonoid quercetin (Q) compared with taxifolin (dihydroquercetin, T) has been the subject of previous experimental and theoretical studies. Theoretical work has focused on the ...
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The nucleation energy of bimetallic MCu n clusters (MNi. Pd, Pt; n = 1-4) adsorbed on an F s center of the MgO(001) surface have been studied by first-principles method based on density functional theory and compared to ...
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A stochastic exploration of the quantum conformational spaces in the microsolvation of divalent cations with explicit consideration of up to six solvent molecules [Mg (H 2 O) n )]2+, (n = 3, 4, 5, 6) at the B3LYP, MP2, ...
Theoretical design of stable small aluminium–magnesium binary clusters
We explore in detail the potential energy surfaces of the AlxMgy (x, y = 1–4) systems as case studies to test the utility and limitations of simple rules based on electron counts and the phenomenological shell model (PSM) ...