Insights into the interactions of biomolecules with small gold clusters: a theoretical study from a DFTB perspective
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DOI: 10.1007/s00214-017-2118-7
Abstract: In this study, we highlight the benefits and limits of using density-functional tight-binding (DFTB) with respect to standard density functional theory (DFT). The DFTB method is found to reliably reproduce the DFT adsorption energies and… read more here.
Keywords: gold cluster; interactions biomolecules; biomolecules small; study ... See more keywords