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Modeling the hydrogen sulfide binding to heme
(Elsevier Science Inc, New York, 2018)
The binding of hydrogen sulfide to a model heme compound is investigated by coupled-cluster singles-doubles augmented by a perturbative triple excitations, CCSD(T), and density functional theory, DFT. The minimum energy ...
Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study
(Elsevier, 2019)
Surface modification of Al2O3 powders, prepared using reproducible sol-gel synthetic route with small colorless organic molecules, induces charge transfer complex formation and the appearance of absorption in the visible ...