Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/handle/123456789/19188
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dc.contributor.authorRivera Escobar, R.es_ES
dc.contributor.authorStashans, A.es_ES
dc.contributor.authorCastillo Malla, D.es_ES
dc.date.accessioned2017-06-16T22:03:06Z-
dc.date.available2013-03-13es_ES
dc.date.available2017-06-16T22:03:06Z-
dc.date.issued2013-01-01es_ES
dc.date.submitted13/03/2013es_ES
dc.identifierdoies_ES
dc.identifier.isbn20780958es_ES
dc.identifier.issn9.79E+17es_ES
dc.identifier.otherdoies_ES
dc.identifier.urihttp://dspace.utpl.edu.ec/handle/123456789/19188-
dc.description.abstractTwo 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 results show that it is possible to reproduce very well the geometry of at least some molecular crystals if computational parameters are chosen adequately. In addition to reproducing crystalline structures of the compounds in close agreement with the available experimental data, the present work reports analysis on the chemical bonding in the materials and gives total and partial density of states of these molecular crystals for the first time.es_ES
dc.languageIngléses_ES
dc.subjectDFTes_ES
dc.titlePeriodic DFT study of molecular crystalses_ES
dc.typeArticlees_ES
dc.publisherLecture Notes in Engineering and Computer Sciencees_ES
Appears in Collections:Artículos de revistas Científicas

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