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- W4301478775 abstract "Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an essential component in noncovalent binding interactions. In the last decade, great progress has been made in the development of accurate and computationally-efficient methods to describe noncovalently bound systems within the framework of density-functional theory. In this review, we give an account of the field from a chemical and didactic perspective, describing different approaches to the calculation of dispersion energies and comparing their accuracy, complexity, popularity, and general availability. This review should be useful to the newcomer who wants to learn more about noncovalent interactions and the different methods available at present to describe them using density-functional theory." @default.
- W4301478775 created "2022-10-05" @default.
- W4301478775 creator A5029685120 @default.
- W4301478775 creator A5032015888 @default.
- W4301478775 date "2014-05-07" @default.
- W4301478775 modified "2023-10-03" @default.
- W4301478775 title "Noncovalent Interactions in Density-Functional Theory" @default.
- W4301478775 doi "https://doi.org/10.48550/arxiv.1405.1771" @default.
- W4301478775 hasPublicationYear "2014" @default.
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