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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 ...
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 ...