Cargando…
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...
Autores principales: | , , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2020
|
Materias: | |
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 |