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Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics
[Image: see text] Due to the crucial role played by electron correlation, the accurate determination of ground state geometries of π-conjugated molecules is still a challenge for many quantum chemistry methods. Because of the high parallelism of the algorithms and their explicit treatment of electro...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2015
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4570661/ https://www.ncbi.nlm.nih.gov/pubmed/26405437 http://dx.doi.org/10.1021/acs.jctc.5b00427 |