30,31 It should be emphasized that the introduction of the diffuse function set made the total number of wavefunctions quite significant, and thus the calculations became noticeably time- and resource-demanding.
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Experimental and computational studies of graphene oxide covalently functionalized by octylamine: electrochemical stability, hydrogen evolution, and corrosion inhibition of the AZ13 Mg alloy in 3.5% NaCl.
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