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Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption
(Elsevier, 1 May 2022)
We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine the structures
of low-energy isomers of partially fluorinated fullerenes, the number of which is combinatorically huge.
We found that ...
Theoretical analysis of OLED performances of some aromatic nitrogen-containing ligands
(Turkish Journal of Chemistry, 25.08.2023)
The recent work has an aim to establish a pivotal role of orbital exponent in the normalized atomic radii, atomic density and atomic hardness. These three periodic descriptors help to understand the real scenario of an ...
Metal cations toxicity: An inorganic interpretation
(Published by Elsevier B.V., 2023-01)
Chemical hardness is one of the useful parameters giving information about the toxic nature of the structures. In
the present work, absolute chemical hardness imparted to the science by Pearson, the hydration enthalpies, ...