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H. R. izadyar
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H. R. Izadfar
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A DFT study on the metal ion selectivity of deferiprone complexes.
Comput Biol Chem. 2020 Jun;86:107267. doi: 10.1016/j.compbiolchem.2020.107267. Epub 2020 Apr 21.
Comput Biol Chem. 2020.
PMID: 32470911
The calculated topological properties at the bond critical points, such as the ratio of the kinetic energy density to the potential energy density, -G(r)/V(r), electronic energy density, H(r), confirm that M - O bonds in the Al-deferiprone complex are …
The calculated topological properties at the bond critical points, such as the ratio of the kinetic energy density to the potential energy d …
Computational Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic.
Kheirabadi R, Izadyar M.
Kheirabadi R, et al.
J Phys Chem A. 2016 Dec 29;120(51):10108-10115. doi: 10.1021/acs.jpca.6b11437. Epub 2016 Dec 16.
J Phys Chem A. 2016.
PMID: 27983850
The bond strength of the atoms involved in the RDS is discussed with the quantum theory of atoms in molecules (QTAIM). Low value of electron density, rho(r), and positive Laplacian values are the evidence for the covalent nature of the hydrogen bonds rupture (O(30)-H …
The bond strength of the atoms involved in the RDS is discussed with the quantum theory of atoms in molecules (QTAIM). Low value of electron …
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