Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO(2) reduction catalysts

To facilitate computational investigation of intermolecular interactions in the solution phase, we report the development of ALMO-EDA(solv), a scheme that allows the application of continuum solvent models within the framework of energy decomposition analysis (EDA) based on absolutely localized mole...

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Detalles Bibliográficos
Autores principales: Mao, Yuezhi, Loipersberger, Matthias, Kron, Kareesa J., Derrick, Jeffrey S., Chang, Christopher J., Sharada, Shaama Mallikarjun, Head-Gordon, Martin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179122/
https://www.ncbi.nlm.nih.gov/pubmed/34163903
http://dx.doi.org/10.1039/d0sc05327a

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