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Grand and Semigrand Canonical Basin-Hopping
[Image: see text] We introduce grand and semigrand canonical global optimization approaches using basin-hopping with an acceptance criterion based on the local contribution of each potential energy minimum to the (semi)grand potential. The method is tested using local harmonic vibrational densities...
| 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/PMC4750084/ https://www.ncbi.nlm.nih.gov/pubmed/26669731 http://dx.doi.org/10.1021/acs.jctc.5b00962 |