Mª PAZ
FERNÁNDEZ DE LIENCRES DE LA TORRE
TITULAR DE UNIVERSIDAD
TOMÁS
PEÑA RUIZ
TITULAR DE UNIVERSIDAD
Publications by the researcher in collaboration with TOMÁS PEÑA RUIZ (19)
2020
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Understanding the Driving Mechanisms of Enhanced Luminescence Emission of Oligo(styryl)benzenes and Tri(styryl)-s-triazine
Chemistry - A European Journal, Vol. 26, Núm. 15, pp. 3373-3384
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
2017
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Effect of the Aggregation on the Photophysical Properties of a Blue-Emitting Star-Shaped Molecule Based on 1,3,5-Tristyrylbenzene
Journal of Physical Chemistry C, Vol. 121, Núm. 8, pp. 4720-4733
2016
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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
2014
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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
2011
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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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A new, reduced set of scaling factors for both SQM and ESFF calculations
Vibrational Spectroscopy, Vol. 52, Núm. 1, pp. 16-21
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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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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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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
2009
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A quantum mechanical study on polymer flexibility: Extended model from monomer to tetramer of 2- and 4-bromostyrenes
Polymer, Vol. 50, Núm. 1, pp. 317-327
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An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to toluene, styrene and its 4-methyl derivative
Journal of Molecular Structure, Vol. 924-926, Núm. C, pp. 493-503
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New insight into the structure, internal rotation barrier and vibrational analysis of 2-fluorostyrene
Chemical Physics, Vol. 361, Núm. 1-2, pp. 94-105
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Theoretical study of the effect of ethynyl group on the structure and electrical properties of phenyl-thiadiazole systems as precursors of electron-conducting materials
Journal of Chemical Physics, Vol. 130, Núm. 23
2008
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An effective scaling frequency factor method for harmonic vibrational frequencies: The factors' transferability problem
Chemical Physics Letters, Vol. 465, Núm. 4-6, pp. 290-294
2007
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An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: theory and preliminary application to toluene
Chemical Physics Letters, Vol. 446, Núm. 1-3, pp. 191-198
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Molecular structure, vinyl rotation barrier, and vibrational dynamics of 2,6-dichlorostyrene. A theoretical and experimental research
Journal of Physical Chemistry A, Vol. 111, Núm. 28, pp. 6406-6419
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Neutrones y vibraciones moleculares: Aplicación a algunos casos seleccionados
Homenaje al profesor don Fermín Capitán: Investigación actual de la Escuela Analítica de Granada (Editorial Universidad de Granada), pp. 739-768
1999
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Vibrational analysis of precursors of compounds of biomedical interest 1. the case of 5-fluoro-1-indanone
Vibrational Spectroscopy, Vol. 19, Núm. 2, pp. 441-449