DFT modeling of corrosion inhibition by organic molecules: carboxylates as inhibitors of aluminum corrosion
D Costa, T Ribeiro, P Cornette… - The Journal of Physical …, 2016 - ACS Publications
In order to model the adsorption of organic corrosion inhibitors on ultrathin oxide layers on
aluminum, the formation of a self-assembled layer of gallic acid, the smallest tannin …
aluminum, the formation of a self-assembled layer of gallic acid, the smallest tannin …
DFT prediction of factors affecting the structural characteristics, the transition temperature and the electronic density of some new conjugated polymers
Conjugated polymers are promising materials for various cutting-edge technologies,
especially for organic conducting materials and in the energy field. In this work, we have …
especially for organic conducting materials and in the energy field. In this work, we have …
Electronic properties of the polypyrrole-dopant anions ClO4 − and MoO4 2−: a density functional theory study
NN Ha, NT Cuong, H Van Hung, HM Hung… - Journal of Molecular …, 2017 - Springer
The conductive properties of polypyrrole chains doped with ClO 4− or MoO 4 2− anions and
the existence of polarons and bipolarons in these doped polypyrrole chains were …
the existence of polarons and bipolarons in these doped polypyrrole chains were …
[PDF][PDF] DFT Prediction of Factors Affecting the Structural Characteristics, the Transition Temperature and the Electronic Density of Some New Conjugated Polymers
H Nguyen, P Van Vinh, D Nguyen-Trong, ND Duc… - researchgate.net
Conjugated polymers are promising materials for various cutting-edge technologies,
especially for organic conducting materials and in the energy field. In this work, we have …
especially for organic conducting materials and in the energy field. In this work, we have …