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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...
The change in the CO vibrational frequency after adsorption on low-coordinated copper atoms at the Cu 2 O(111) surface has been studied theoretically with gradient-corrected density-functional theory (DFT) methods. The surface was modeled with a Cu 28 O 14 cluster embedded in point charges and total-ion model potentials. An analysis of the contributions to changes in the CO...
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