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Chemicals, plastics and rubber industries

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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.

Author: Voznyy, Oleksandr, Dubowski, Jan J.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
Usage, Density functionals, Density functional theory, Charge transfer, Structure, Atomic properties

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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.

Author: Cossi, Maurizio, Iozzi, Maria Francesca
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
Chemical microscopy

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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.

Author: Kaminski, George A., MacDermaid, Christopher M.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
Analysis, Protein research, Solvation

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Subjects list: Gallium arsenide, Chemical properties, Carboxylic acids
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