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How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach
[Image: see text] The relative energy gradient (REG) method is paired with the topological energy partitioning method interacting quantum atoms (IQA), as REG-IQA, to provide detailed and unbiased knowledge on the intra- and interatomic interactions. REG operates on a sequence of geometries represent...
| 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/PMC10369488/ https://www.ncbi.nlm.nih.gov/pubmed/37428724 http://dx.doi.org/10.1021/acs.jcim.3c00404 |