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      • Cálculos DFT en materiales orgánicos conjugados: importancia en el análisis de los datos experimentales 

        González-Cano, Rafael C.; López-Navarrete, Juan Teodomiro; Ruíz-Delgado, María del Carmen (2017-12-22)
        Actualmente, y cada vez con mayor intensidad, los materiales orgánicos policonjugados se están erigiendo como la alternativa ecológica real al uso de silicio en materiales para dispositivos electrónicos. Este hecho se debe ...
      • Camouflaged Holes Assist Negative Charge Motion in Radical-Anion Molecular Wires 

        Mayorga-Burrezo, Paula; Franco, Carlos; Lloveras, Vega; Caballero, Ruben; Alcón, Isaac; [et al.] (2016-10-06)
        Charge transfer in molecular wires over varying distances is a subject of great interest in the field of molecular electronics. By increasing the distance between the electroactive centers, transport mechanisms generally ...
      • Caracterización de sistemas basados en carbazol con transformación reversible entre birradical aislado y σ-agregados 

        Badía-Domínguez, Irene; Gámez-Valenzuela, Sergio; Capel-Ferrón, Cristina; Ponce-Ortiz, Rocio; López-Navarrete, Juan Teodomiro; [et al.] (2017-07-03)
        El desarrollo de la química de moléculas orgánicas π-conjugadas que tienen una capa de valencia que no está completamente llena, también conocidas como sistemas de capa abierta, ha atraído mucho interés en estos últimos ...
      • Carbazole-based biradicaloids as potential building blocks for dynamic covalent chemistry 

        Ruíz-Delgado, María del Carmen (2018-12-18)
        Pi-conjugated biradical compounds become essential building blocks in DCC (dynamic covalent chemistry).1 This field is based on the creation of structural scaffolds based on chemical components which interact through strong ...
      • Chameleon-like behaviour of cyclo[n]paraphenylenes in complexes with C70: on their impressive electronic and structural adaptability as probed by Raman spectroscopy 

        Casado-Cordon, Juan (2014-09-11)
        A series of four 1:1 host-guest supramolecular complexes of [n]CPPs and C70 have been analyzed by Raman spectroscopy in solid state and complemented with the analysis of their spectroscopic responses under mechanical and ...
      • Charge transfer in the nanoscale and SERS: understanding the huge efficiency of the electrode potencial in tuning the CT states 

        Centeno, Silvia; Ruano, Cristina; Roman-Perez, Jessica; López-Tocón, Isabel; Soto-Martin, Juan; [et al.] (2014-09-10)
        This work deals with the unexplained efficiency of the electrode potential in tuning the energy of the CT states of hybrid systems formed by molecules and metallic nano structures. Huge energy gain up to 5eV/V observed in ...
      • Charge Transfer mechanism in the Surface Enhanced Raman Scattering of 2,2'-bipyridine recorded on a silver electrode 

        Valdivia, Samuel; Aranda, Daniel; López Tocón, Isabel; Soto-Martin, Juan; Otero-Fernandezde-Molina, Juan Carlos; [et al.] (2018-07-17)
        Nowadays, Surface Enhanced Raman Spectroscopy (SERS) has become a powerful technique to investigate the electronic structure of surface-molecule hybrid systems due to the huge enhancement of the Raman signal. It is established ...
      • Chiroptical Spectroscopy of C3 Molecules 

        Nieto-Ortega, Belén; Casado-Cordon, Juan; López-Navarrete, Juan Teodomiro; Ramírez, Francisco Javier (2016-04-22)
        The relevance of molecules with C3 symmetry comes from the fact of many of them, upon assembling as columnar helical macromolecules, are ideal platform for electro-optical devices, for example as liquid crystals. The ...
      • Comparative study of different theoretical approaches for modeling the dependence of the SERS vibrational wavenumbers on the electrode potential 

        Aranda, Daniel; Valdivia, Samuel; Soto-Martin, Juan; López-Tocón, Isabel; Avila, Francisco J.; [et al.] (2019-07-25)
        Surface-enhanced Raman scattering (SERS) is a powerful technique to study the electronic structure of charged metal-molecule interfaces, which are relevant in many fields like electrochemistry, heterogeneous catalysis or ...
      • A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations 

        Aranda Ruiz, Daniel; Cerezo Bastida, Javier; Pescitelli, Gennaro; Ávila Ferrer, Francisco José; Soto-Martin, Juan; [et al.] (2019-07-19)
        Chiral polythiophenes (PTs) are interesting as organic electronics materials because of their optoelectronic properties, which may arise from ordered supramolecular packings. Chiroptical techniques like ECD can detect these ...
      • Cyclic Triindoles and Tetraindoles: Substituent and Symmetry Effects on their Structural and Electronic Characteristics 

        Ruíz-Delgado, María del Carmen; Ruiz, Constanza; López-Navarrete, Juan Teodomiro; Gómez-Lor, Berta (2016-10-07)
        During the last decade heptacyclic 10,15-dihydro-5H-diindolo[3,2-a:3',2'-c]carbazole (triindole) has been extensively studied as a new π-conjugated platform in the construction of self-assembling materials for optoelectronics. ...
      • Del estudio de la molécula al dispositivo 

        Arrechea Marcos, Iratxe; Ponce-Ortiz, Rocio; López-Navarrete, Juan Teodomiro (2017-06-30)
        Los materiales orgánicos pi-conjugados han destacado en las últimas décadas como alternativas prometedores al silicio en su uso en dispositivos electrónicos, como por ejemplo transistores orgánicos de efecto campo (OFETs) ...
      • La desnaturalización de una proteina globular por surfactantes es monotorizada por espectroscopia Raman quiral 

        Nieto-Ortega, Belen; Hierrezuelo Osorio, Jose Manuel; Carnero-Ruiz, Cristobal; López-Navarrete, Juan Teodomiro; Casado-Cordon, Juan; [et al.] (X Simposio de Investigadores Jóvenes, 2013)
        Desnaturalización de proteínas por surfactantes ha recibido una gran atencion los últimos años debido a sus implicaciones en productos farmacéuticos, cosméticos. A lo largo de esta comunicacion se demuestra la capacidad ...
      • Detection of different species of p-aminothiophenol on silver nanoparticles by Surface-Enhanced Raman Spectroscopy (SERS) 

        López-Ramírez, María Rosa (2018-04-06)
        In the present work we have analyzed the experimental and theoretical SERS spectra of the organic compound p-aminothiophenol (pATP, HS-Ph-NH2) recorded on silver nanoparticles. DFT calculations have been performed to support ...
      • DFT study of the effect of the electrode potential on anchoring of metal-molecule hybrids 

        Aranda, Daniel; Soto-Martin, Juan; Otero-Fernandezde-Molina, Juan Carlos; Avila, Francisco (2018-03-12)
        The impact of the molecular adsorption process on the electronic structure is the key in phenomena involved in electrochemistry, catalysis, molecular electronics, SERS, photoelectric conversion, etc. The effect of the ...
      • Diradical-mediated weak intermolecular sigma bond formation. Influence of the quinoidal-to-aromatic interplay on the giant and reversible chromism of a novel thienoquinoidal derivative 

        Zafra-Paredes, Jose Luis; Casado-Cordon, Juan; López-Navarrete, Juan Teodomiro (2014-10-06)
        En esta comunicación se presenta el estudio espectroscópico y teórico de un nuevo derivado de naftoditiofeno que presenta una gran variación del color al aplicarle diversos estímulos muy débiles (Temeperatura, presión, ...
      • Diradicaloids from [4n] antiaromatic circuits 

        Casado-Cordon, Juan (2022-03)
        Diradicaloid molecules[1] represent cornerstone systems to explore the nature of the chemical bond and the validity of its theories. Recently, they have also gained relevance as multipurpose substrates for organic electronic ...
      • Diradicals and their driving forces 

        Casado-Cordon, Juan (2019-01-08)
        Several series of aromatic and quinoidal compounds, such as oligothiophenes (Scheme 1), oligophenylene-vinylenes, oligoperylenes (oligophenyls) and graphene nanoribbon derivatives, are studied in the common context of the ...
      • Donor-acceptor polymers for applications in organic electronics and photovoltaics 

        Ponce-Ortiz, Rocio; Mayorga-Burrezo, Paula; Casado-Cordon, Juan; López-Navarrete, Juan Teodomiro; Guo, Xugang; [et al.] (2013-09-26)
        We have synthesized a new series of high-mobility polymeric semiconductors with good processability and excellent environmental stability for organic electronics and photovoltaics. Using these materials, solar cells were ...
      • Effect of different excitation wavelength on SERS spectra of pyridine 

        López Tocón, Isabel; Aranda, Daniel; Avila, Francisco J.; Soto-Martin, Juan; Otero-Fernandezde-Molina, Juan Carlos (2018-05-14)
        SERS spectra of pyridine has been already recorded on a silver electrode in a potential range from 0.0 to -1.40 V with a saline solution, pyridine / KCl (0.1M / 0.1M), by using the 514.5 nm exciting line. Under these ...
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
         

         

        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA