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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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Dettagli Bibliografici
Pubblicato in:Chemphyschem
Autori principali: Cho, Minsik, Sylvetsky, Nitai, Eshafi, Sarah, Santra, Golokesh, Efremenko, Irena, Martin, Jan M. L.
Natura: Artigo
Lingua:Inglês
Pubblicazione: John Wiley and Sons Inc. 2020
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Accesso online: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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