Abstract: Van der Waals (vdW) interactions are crucial in determining molecular structures and thermochemistry. On page 598 Minho Kim, Won June Kim, Eok Kyun Lee, Sébastien Lebègue, and Hyungjun Kim present semiempirical vdW correction methods to improve the description of vdW interactions within the DFT framework by a simple augmentation of the pairwise dispersion energy. The performance on various systems is examined for the pairwise vdW correction methods, which are developed to determine the dispersion coefficient C6 of atoms in a molecule or solid in systematic and ab initio ways. (DOI: 10.1002/qua.25061)
Publication Year: 2016
Publication Date: 2016-04-15
Language: en
Type: paratext
Indexed In: ['crossref']
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