Selecting the Most Suitable DFT-XC Functional for Consistent Modeling of Subnanometric Gold Clusters in Catalytic Systems
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DOI: 10.3390/catal15111083
Abstract: A comprehensive analysis of selected DFT exchange–correlation functionals is presented, focusing on their performance in treating gold nanoclusters and on their known reliability for the description of organic species, energy barriers and dispersion interactions. To… read more here.
Keywords: suitable dft; selecting suitable; functional consistent; dft functional ... See more keywords