Original paper
Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: A comparison between density functional theory and density functional tight binding results
Abstract
We investigate the adsorption behavior of four different amino acids (glutamine, glutamate, serine, cysteine) on the zinc oxide \documentclass[12pt]{minimal}\begin{document}(10\bar{1}0)end{document}(101¯0) surface, comparing the geometry and energy associated with a number of different adsorption configurations. In doing this, we highlight the benefits and limits of using density-functional tight-binding (DFTB) with respect to standard...
Paper Details
Title
Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: A comparison between density functional theory and density functional tight binding results
Published Date
Jun 19, 2014
Volume
140
Issue
23
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Notes
History