JOSÉ MANUEL
GRANADINO ROLDÁN
TITULAR DE UNIVERSIDAD
Mónica
Moral Muñoz
Publications by the researcher in collaboration with Mónica Moral Muñoz (17)
2018
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Butterfly Molecules: How Cross-Stacking Determines Bulk Physical Properties
Journal of Physical Chemistry C, Vol. 122, Núm. 22, pp. 12002-12014
2016
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A DFT study on the mechanism and kinetics of reactions of pterostilbene with hydroxyl and hydroperoxyl radicals
Computational and Theoretical Chemistry, Vol. 1077, pp. 113-118
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DFT study of the effect of fluorine atoms on the crystal structure and semiconducting properties of poly(arylene-ethynylene) derivatives
Journal of Chemical Physics, Vol. 144, Núm. 15
2015
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Bis(arylene-ethynylene)-s-tetrazines: A Promising Family of n-Type Organic Semiconductors?
Journal of Physical Chemistry C, Vol. 119, Núm. 33, pp. 18945-18955
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DFT study of the ambipolar character of polymers on the basis of s-tetrazine and aryl rings
Journal of Physical Chemistry C, Vol. 119, Núm. 9, pp. 4588-4599
2014
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Electronic structure and charge transport properties of a series of 3,6-(diphenyl)-s-tetrazine derivatives: Are they suitable candidates for molecular electronics?
Journal of Physical Chemistry C, Vol. 118, Núm. 46, pp. 26427-26439
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Theoretical estimation of the optical bandgap in a series of poly(aryl-ethynylene)s: A DFT study
Journal of Chemical Physics, Vol. 140, Núm. 4
2013
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Crystal structure and charge transport properties of poly(arylene- ethynylene) derivatives: A DFT approach
Journal of Chemical Physics, Vol. 138, Núm. 15
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Theoretical approach to the study of thiophene-based discotic systems as organic semiconductors
Journal of Physical Chemistry C, Vol. 117, Núm. 1, pp. 15-22
2012
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Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study
Chemical Physics, Vol. 408, pp. 17-27
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Poly(arylenethynyl-thienoacenes) as candidates for organic semiconducting materials. A DFT insight
Organic Electronics, Vol. 13, Núm. 12, pp. 3244-3253
2011
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Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight
Chemical Physics, Vol. 379, Núm. 1-3, pp. 51-56
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Optoelectronic and charge transport properties of oligomers based on phenylethynylene units linked to thieno-acenes: A DFT study
Journal of Physical Chemistry C, Vol. 115, Núm. 14, pp. 6922-6932
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Theoretical study of the effect of alkyl and alkoxy lateral chains on the structural and electronic properties of π-conjugated polymers consisting of phenylethynyl-1,3,4-thiadiazole
Journal of Physical Chemistry C, Vol. 115, Núm. 6, pp. 2865-2873
2010
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Density functional theory study of the optical and electronic properties of oligomers based on phenyl-ethynyl units linked to triazole, thiadiazole, and oxadiazole rings to be used in molecular electronics
Journal of Chemical Physics, Vol. 132, Núm. 6
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The role of linear alkyl and alkoxy side chains in the modulation of the structure and electrical properties of bithiophene:a theoretical study
Australian Journal of Chemistry
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Theoretical study of Bis(phenylethynyl)thienoacenes as precursors of molecular wires for molecular electronics
Journal of Physical Chemistry C, Vol. 114, Núm. 28, pp. 12325-12334