Hirshfeld atom refinement
X-ray constrained wavefunction fitting
quantum crystallography
Journal
Journal of applied crystallography
ISSN: 0021-8898
Titre abrégé: J Appl Crystallogr
Pays: United States
ID NLM: 9876190
Informations de publication
Date de publication:
01 Jun 2021
01 Jun 2021
Historique:
received:
11
09
2020
accepted:
08
03
2021
entrez:
30
6
2021
pubmed:
1
7
2021
medline:
1
7
2021
Statut:
epublish
Résumé
In quantum crystallography, theoretical calculations and crystallographic refinements are closely intertwined. This means that the employed software must be able to perform both quantum-mechanical calculations and crystallographic least-squares refinements. So far, the program
Identifiants
pubmed: 34188618
doi: 10.1107/S1600576721002545
pii: S1600576721002545
pmc: PMC8202027
doi:
Types de publication
Journal Article
Langues
eng
Pagination
987-995Informations de copyright
© Lorraine A. Malaspina et al. 2021.
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