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Influence of Dispersion Interactions on the Polymorphic Stability of Crystalline Oxides
[Image: see text] The accurate determination of relative phase stabilities using DFT methods is a significant challenge when some of these can vary by only a few kJ/mol. Here, we demonstrate that for a selection of oxides (TiO(2), MnO(2), and ZnO) the inclusion of dispersion interactions, accomplish...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10259254/ https://www.ncbi.nlm.nih.gov/pubmed/37313119 http://dx.doi.org/10.1021/acs.jpcc.3c01013 |