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Correlations between Density-Based Bond Orders and Orbital-Based Bond Energies for Chemical Bonding Analysis
[Image: see text] Quantum chemistry-based codes and methods provide valuable computational tools to estimate reaction energetics and elucidate reaction mechanisms. Electronic structure methods allow directly studying the chemical transformations in molecular systems involving breaking and making of...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6394209/ https://www.ncbi.nlm.nih.gov/pubmed/30842801 http://dx.doi.org/10.1021/acs.jpcc.8b08934 |