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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 ...
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 ...