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Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

[Image: see text] Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charges. This makes possible, fo...

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Detalles Bibliográficos
Autores principales:	Ongari, Daniele, Boyd, Peter G., Kadioglu, Ozge, Mace, Amber K., Keskin, Seda, Smit, Berend
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2018
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6328974/ https://www.ncbi.nlm.nih.gov/pubmed/30419163 http://dx.doi.org/10.1021/acs.jctc.8b00669

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