Structure, bonding nature, and binding energy of alkanethiolate on As-rich GaAs (001) surface: A density functional theory study
Article Abstract:
The chemisorption of alkanethiols on As-rich GaAs (001) surface is investigated using density functional theory calculations in a periodic supercell approach. Small charge transfers between thiolate and surface, strong dependence of total energy on tilt angle and a relatively short S-As bond length have indicated a highly covalent nature of the bonding.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Ab initio theoretical study of substituted dicarboxylic acids adsorbed on GaAs surfaces: Correlation between microscopic properties and observed electrical behavior
Article Abstract:
Five-substituted tartaric acid derivatives are studied using density functional theory, both isolated and adsorbed onto an oxidized GaAs cluster, to model molecular layers on semiconductor surfaces. A strong binding scheme is found, providing useful insights about the microscopic structure of the molecular layer.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Electrostatic polarization is crucial for reproducing pKa shifts of carboxylic residues in Turkey ovomucoid third domain
Article Abstract:
A pKa shifts of carboxyl residues of the turkey ovomucoid third domain (OMTKY3) protein developed by using polarizable force field for proteins and the PBF continuum solvation model is presented.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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