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We explore the interaction between acetic acid, some typical α-amino acids (α-AAs), and a fully hydroxylated (0001) surface of α-quartz by means of theoretical calculations based on the density functional theory (DFT) under periodic boundary conditions. The influence of microsolvation, represented by a water multilayer, and dispersion forces is analyzed. All the considered molecules strongly adsorb...
Structural, electronic and optical properties of copper, silver and gold sulfides have been analyzed using density functional theory (DFT). A systematic study of all these properties using different functionals has been carried out and compared to the performance of more expensive hybrids functionals (HSE06). On-site Coulomb repulsion terms (DFT + U) and the inclusion of London dispersion forces (B86b-vdW)...
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