Listar QF - Contribuciones a congresos científicos por título
Mostrando ítems 6-25 de 126
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Cálculos DFT en materiales orgánicos conjugados: importancia en el análisis de los datos experimentales
(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
(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
(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
(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
(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
(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
(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
(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
(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
(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
(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
(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
(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)
(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
(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
(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
(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
(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
(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
(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 ...