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Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
The polarized molecular orbital (PMO) method, a neglect-of-diatomic-differential-overlap (NDDO) semiempirical molecular orbital method previously parameterized for systems composed of O and H, is here extended to carbon. We modified the formalism and optimized all the parameters in the PMO Hamiltoni...
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| Main Authors: | , , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3658842/ https://ncbi.nlm.nih.gov/pubmed/23704835 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300509d |
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