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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |