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lamaGOET: an interface for quantum crystallography

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 Tonto is the only one...

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Detalhes bibliográficos
Publicado no:J Appl Crystallogr
Main Authors: Malaspina, Lorraine A., Genoni, Alessandro, Grabowsky, Simon
Formato: Artigo
Idioma:Inglês
Publicado em: International Union of Crystallography 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8202027/
https://ncbi.nlm.nih.gov/pubmed/34188618
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1107/S1600576721002545
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