https://www.selleckchem.com/pr....oducts/curzerene.htm
2 and 6.8% of the cost of the full calculations. As the model that we have developed is probabilistic, we discuss how the uncertainties in predicted energies impact the assessment of the energetic ranking of crystal structures.Among metal β-diketonates, nickel acetylacetonate (Ni(acac)2) has been widely employed as a precursor for many chemical structures, due to its catalytic properties. Here, we investigate, by means of density functional theory (DFT) calculations, the adsorption and dissociation of this complex after an evaluation
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