Química Física y Química Inorgánica
Departament
Universidad de Jaén
Jaén, EspañaPublicacions en col·laboració amb investigadors/es de Universidad de Jaén (21)
2023
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Conformations of borneol and isoborneol in the gas phase: Their monomers and microsolvation clusters
Journal of Chemical Physics, Vol. 159, Núm. 19
2018
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Structure Determination, Conformational Flexibility, Internal Dynamics, and Chiral Analysis of Pulegone and Its Complex with Water
Chemistry - A European Journal, Vol. 24, Núm. 3, pp. 721-729
2016
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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
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Effect of five-membered ring and heteroatom substitution on charge transport properties of perylene discotic derivatives: A theoretical approach
Journal of Chemical Physics, Vol. 145, Núm. 5
2015
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A DFT approach to the charge transport related properties in columnar stacked π-conjugated N-heterocycle cores including electron donor and acceptor units
Physical Chemistry Chemical Physics, Vol. 17, Núm. 1, pp. 605-618
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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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A tuned LRC-DFT design of ambipolar diketopyrrolopyrrole-containing quinoidal molecules interesting for molecular electronics
Journal of Chemical Theory and Computation, Vol. 9, Núm. 6, pp. 2591-2601
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Confinement effects on UV-visible absorption spectra: β-Carotene inside carbon nanotube as a test case
Journal of Physical Chemistry Letters, Vol. 4, Núm. 8, pp. 1239-1243
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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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Influence of the alkyl and alkoxy side chains on the electronic structure and charge-transport properties of polythiophene derivatives
Physical Chemistry Chemical Physics, Vol. 13, Núm. 21, pp. 10091-10099
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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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Molecular structure, conformational preferences and vibrational analysis of 2-hydroxystyrene: A computational and spectroscopic research
Chemical Physics, Vol. 374, Núm. 1-3, pp. 62-76
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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