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Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach
[Image: see text] Energy decomposition analysis (EDA) is a well-established approach to dissect the interaction energy into chemically sound components. Despite the inherent requirement of reference states has been a long-standing object of debate, the direct relation with the molecular orbital anal...
| 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/PMC10308825/ https://www.ncbi.nlm.nih.gov/pubmed/37246911 http://dx.doi.org/10.1021/acs.jctc.3c00143 |