QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach

[Image: see text] The interacting quantum atoms (IQA) method decomposes the quantum mechanical (QM) energy of a molecular system in terms of one- and two-center (atomic) contributions within the context of the quantum theory of atoms in molecules. Here, we demonstrate that IQA, enhanced with molecul...

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Detalles Bibliográficos
Autores principales: López, Roberto, Díaz, Natalia, Francisco, Evelio, Martín-Pendás, Angel, Suárez, Dimas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8965874/
https://www.ncbi.nlm.nih.gov/pubmed/35212531
http://dx.doi.org/10.1021/acs.jcim.1c01372

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8965874/
https://www.ncbi.nlm.nih.gov/pubmed/35212531
http://dx.doi.org/10.1021/acs.jcim.1c01372

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