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Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B–H Species
[Image: see text] The thermal decomposition of boron–hydrogen compounds is complex and multistep and involves the formation of various intermediates. An accurate description of the thermodynamics of the reactants, products, and intermediates is required for an in-depth understanding of their reactiv...
| 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/PMC6545553/ https://www.ncbi.nlm.nih.gov/pubmed/31172042 http://dx.doi.org/10.1021/acsomega.9b00218 |