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Further Validation of Quantum Crystallography Approaches

Quantum crystallography is a fast-developing multidisciplinary area of crystallography. In this work, we analyse the influence of different charge density models (i.e., the multipole model (MM), Hirshfeld atom refinement (HAR), and the transferable aspherical atom model (TAAM)), modelling of the the...

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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Wanat, Monika, Malinska, Maura, Hoser, Anna A., Woźniak, Krzysztof
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8233966/
https://ncbi.nlm.nih.gov/pubmed/34207308
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules26123730
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