Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations

We present a novel method for the computation of well-defined optimized atomic partial charges and radii from the total electron density. Our method is based on a two-step radical Voronoi tessellation of the (possibly periodic) system and subsequent integration of the total electron density within e...

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Detalles Bibliográficos
Autores principales: Brehm, Martin, Thomas, Martin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8036805/
https://www.ncbi.nlm.nih.gov/pubmed/33810337
http://dx.doi.org/10.3390/molecules26071875

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8036805/
https://www.ncbi.nlm.nih.gov/pubmed/33810337
http://dx.doi.org/10.3390/molecules26071875

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