Resultados da pesquisa - wavefunction models

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  1. On the diverse bonding situations in nanostructures : an ab initio computational study Por Pankewitz, Tobias

    Publicado em 2021
    “...The results of efficient density functional calculations are compared to those of correlated wavefunction calculations on model systems. This rigorous validation is crucial in evaluating the balance between computational cost and accuracy....”
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