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Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations
This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structure...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
International Union of Crystallography
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2940256/ https://ncbi.nlm.nih.gov/pubmed/20841921 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1107/S0108768110031873 |
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