QUÍMICA FÍSICA Y ANALÍTICA
Departamento
MANUEL
FERNÁNDEZ GÓMEZ
Investigador en el periodo 2002-2015
Publicaciones en las que colabora con MANUEL FERNÁNDEZ GÓMEZ (85)
2016
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A combined experimental and DFT investigation on the structure and CO-releasing properties of mono and binuclear: Fac -ReI(CO)3 complexes with 5-pyridin-2-ylmethylene-amino uracils
Dalton Transactions, Vol. 45, Núm. 38, pp. 15142-15154
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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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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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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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An experimental and theoretical study on the reaction of Cl with CF 3CF2CH2OH
Molecular Physics, Vol. 111, Núm. 6, pp. 753-763
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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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Heteropolyhedral silver compounds containing the polydentate ligand N,N,O-E-[6-(hydroxyimino)ethyl]-1,3,7-trimethyllumazine. Preparation, spectral and XRD structural study and AIM calculations
Dalton Transactions, Vol. 42, Núm. 2, pp. 530-541
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Structural characterization of derivatives of 4-methylcoumarin - Theoretical and experimental studies
Journal of Molecular Structure, Vol. 1043, pp. 109-115
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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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Derivatives of benzo[b]furan. Part I. Conformational studies of khellinone and visnaginone
Structural Chemistry, Vol. 23, Núm. 5, pp. 1573-1584
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Derivatives of benzo[b]furan. Part II. Structural studies of derivatives of 2-and 3-benzo[b]furancarboxylic acids
Structural Chemistry, Vol. 23, Núm. 5, pp. 1617-1629
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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