The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees

Atomic partial charges are among the most commonly used interpretive tools in quantum chemistry. Dozens of different ‘population analyses’ are in use, which are best seen as proxies (indirect gauges) rather than measurements of a ‘general ionicity’. For the GMTKN55 benchmark of nearly 2,500 main‐gro...

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Gepubliceerd in:Chemphyschem
Hoofdauteurs: Cho, Minsik, Sylvetsky, Nitai, Eshafi, Sarah, Santra, Golokesh, Efremenko, Irena, Martin, Jan M. L.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: John Wiley and Sons Inc. 2020
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Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7317385/
https://ncbi.nlm.nih.gov/pubmed/32052532
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cphc.202000040
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