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Interacting Quantum Atoms Method for Crystalline Solids
[Image: see text] An implementation of the Interacting Quantum Atoms method for crystals is presented. It provides a real space energy decomposition of the energy of crystals in which all energy components are physically meaningful. The new package ChemInt enables one to compute intra-atomic and int...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8521528/ https://www.ncbi.nlm.nih.gov/pubmed/34596415 http://dx.doi.org/10.1021/acs.jpca.1c06574 |