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• W3030203986 abstract "The NonCovalent Interaction index (NCI) enables identification of attractive and repulsive noncovalent interactions from promolecular densities in a fast manner. However, the approach remained up to now qualitative, only providing visual information. We present a new version of NCIPLOT, NCIPLOT4, which allows quantifying the properties of the NCI regions (volume, charge) in small and big systems in a fast manner. Examples are provided of how this new twist enables characterization and retrieval of local information in supramolecular chemistry and biosystems at the static and dynamic levels." @default.
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• W3030203986 date "2020-05-29" @default.
• W3030203986 modified "2023-10-17" @default.
• W3030203986 title "NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions" @default.
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• W3030203986 doi "https://doi.org/10.1021/acs.jctc.0c00063" @default.
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