Neutral vs zwitterionic glycine forms at the water/silica interface : structure, energies, and vibrational features from B3LYP periodic simulations
B3LYP periodic calculations with a triple-xi-polarized Gaussian basis set have been used to study adsorption of glycine on a hydroxylated silica surface (2.2 OH/nm2) model derived from the (001) surface of edingtonite. The simulation envisages glycine adsorbed either as a gas-phase molecule or when...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 24(2008), 24 vom: 16. Dez., Seite 14027-34 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Water 059QF0KO0R Silicon Dioxide 7631-86-9 Glycine TE7660XO1C |
| Online verfügbar |
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