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An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry
While canonical molecular orbitals have been used in computational chemistry for almost a century, the use of localized molecular orbitals is relatively new, and generating them has been difficult until recently. This has impeded their routine use in modeling chemical systems and reactions so that,...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer Berlin Heidelberg
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6306422/ https://www.ncbi.nlm.nih.gov/pubmed/30588537 http://dx.doi.org/10.1007/s00894-018-3880-8 |