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Adsorption of 40 low molecular weight drugs on pristine and fluorinated C60 fullerenes: Ab initio, statistical and neural networks analysis
(2023)
Loading of 40 small drugs molecules with molecular weights in 47–210 g/mol range consisted of H, C, N,
O, F, S elements on C60, C60F2 and C60F48 fullerenes are studied with the density functional theory.
Adsorption ...
Determination of oxidative stability of different vegetable oils by means of middle infrared spectroscopy and DFT calculations
(Elsevier, 2023)
Oxidative stability is one of the most important quality parameters of vegetable oils. This study aims to determine
oxidative stability of five different vegetable oils by means of infrared spectroscopy combined with DFT ...
Thickness-Dependent Charge Transport in Three Dimensional Ru(II)− Tris(phenanthroline)-Based Molecular Assemblies
(2023)
We describe here the fabrication of large-area molecular
junctions with a configuration of ITO/[Ru(Phen)3]/Al to understand
temperature- and thickness-dependent charge transport phenomena.
Thanks to the electrochemical ...
Anisotropic Carrier Mobility and Spectral Fingerprints of Two- Dimensional γ‑Phosphorus Carbide with Antisite Defects
(2023)
We apply density functional theory to study carrier mobility in a γ-phosphorus
carbide monolayer. Although previous calculations predicted high and anisotropic mobility in
this material, we show that the mobility can be ...