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Iterative multiscale and multi-physics computations for operando catalyst nanostructure elucidation and kinetic modeling
Modern heterogeneous catalysis has benefitted immensely from computational predictions of catalyst structure and its evolution under reaction conditions, first-principles mechanistic investigations, and detailed kinetic modeling, which are rungs on a multiscale workflow. Establishing connections acr...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10285649/ https://www.ncbi.nlm.nih.gov/pubmed/37360694 http://dx.doi.org/10.1016/j.isci.2023.107029 |