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Evaluation of Electron Density Shifts in Noncovalent Interactions

[Image: see text] In the present paper, we report the quantitative evaluation of the electron density shift (EDS) maps within different complexes. Values associated with the total EDS maps exhibited good correlation with different quantities such as interaction energies, E(int), intermolecular dista...

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Detalhes bibliográficos
Publicado no:J Phys Chem A
Main Authors: Iribarren, Iñigo, Sánchez-Sanz, Goar, Alkorta, Ibon, Elguero, José, Trujillo, Cristina
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2021
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8279648/
https://ncbi.nlm.nih.gov/pubmed/34061527
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.1c00830
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