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Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
Molecular crystal structures, thermodynamics, and mechanical properties can vary substantially with temperature, and predicting these temperature-dependencies correctly is important for many practical applications in the pharmaceutical industry and other fields. However, most electronic structure pr...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5952317/ https://www.ncbi.nlm.nih.gov/pubmed/29861980 http://dx.doi.org/10.1039/c5sc03014e |