S
Sadegh Kaviani
Researcher at Ferdowsi University of Mashhad
Publications - 37
Citations - 237
Sadegh Kaviani is an academic researcher from Ferdowsi University of Mashhad. The author has contributed to research in topics: Density functional theory & Chemistry. The author has an hindex of 6, co-authored 20 publications receiving 96 citations.
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DFT study on the selective complexation of meso-2,3-dimercaptosuccinic acid with toxic metal ions (Cd2+, Hg2+ and Pb2+) for pharmaceutical and biological applications
TL;DR: In this paper, density functional theory calculations were performed to investigate the complex formation ability of Meso-2,3-dimercaptosuccinic acid (DMSA) with metal ions (Cd2+, Hg2+ and Pb2+) in water.
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Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study
TL;DR: In this article, density functional theory (DFT) calculations were used to investigate the interaction of the B12N12 and Al 12N12 nano-cages with alprazolam (ALP) in the gas phase and water at the B3LYP/6-31G(d,p) level.
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A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox
Sadegh Kaviani,Siyamak Shahab,Siyamak Shahab,Masoome Sheikhi,Vladimir I. Potkin,Hongwei Zhou +5 more
TL;DR: In this article, the effect of selenium decoration on the interaction of ciclopirox drug molecule with B12N12 was investigated using density functional theory (DFT) calculations.
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Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study
TL;DR: In this paper, the solvent and spin state effects on the molecular structure of deferiprone-ferric complex ([Fe(DFP)3]), density functional theory (DFT) calculations were performed at the CAM-B3LYP/6-31G(d) level of the theory.
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A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+)
TL;DR: To understand the factors which control the stability, reactivity and the strength of toxic metals excretion as well as microbial uptake of the metal-siderphore complexes, the stability and binding energies of the desferrithiocin and various metal ions with different spin states are examined.