Periodic DFT study of molecular crystals
Two molecular crystals have been studied using the first-principles density functional theory calculations within the generalized gradient approximation (GGA). It was found that the Perdew-Burke-Ernzerhof (PBE) GGA exchange-correlation functionals are adequate for the mentioned systems. Obtained res...
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| Formato: | article |
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2013
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| Acceso en liña: | http://dspace.utpl.edu.ec/handle/123456789/19188 |
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