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Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites
[Image: see text] Several computational techniques for solid-state applications have recently been proposed to enlarge the scope of computer simulations of large molecular systems. In this contribution, we focused on two of these, namely, HF-3c and PBEh-3c. They were recently proposed by the Grimme’...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648702/ https://www.ncbi.nlm.nih.gov/pubmed/31459438 http://dx.doi.org/10.1021/acsomega.8b03135 |