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...

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Detalles Bibliográficos
Autores principales: Gimferrer, Martí, Danés, Sergi, Andrada, Diego M., Salvador, Pedro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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