Structures of glycine, enantiopure alanine, and racemic alanine adlayers on Cu(110) and Cu(100) surfaces
Article Abstract:
The structures of dense adlayers of glycine and alanine on the Cu(110) and Cu(100) surfaces are studied using plane wave density functional theory. It is observed that adlayers of enantiopure alanine are closely related to the adlayers for glycine, while racemic alanine adlayers on Cu(110) are structurally analogous to those observed for glycine on this surface.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Identification of destabilized metal hydrides for hydrogen storage using first principles calculations
Article Abstract:
The first principles density functional theory calculations (DFT) are performed for a large number of potential destabilization schemes. The calculated results are in good agreement with the reaction enthalpies of destabilization reactions, suggesting that DFT calculations could provide quantitative insight into reactions of this type.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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L-Alanine in a droplet of water: A density-functional molecular dynamics study
Article Abstract:
The zwitterion of L-alanine along with 50 water molecules was analyzed for molecular dynamics based on Born-Openheimer model. The exposure of methyl group in L-alanine to water is the more stable conformation than the fully hydrated molecule.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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