Listar QF - Contribuciones a congresos científicos por título
Mostrando ítems 17-36 de 154
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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 ... -
Comparative Study of p-Aminothiophenol Adsorption by Surface-Enhanced Raman Spectroscopy
(2023-03-28)The organic compound p-aminothiophenol (PATP, HS-Ph-NH2) has become very popular for checking the enhancement capability of novel substrates due to its very intense SERS spectra. SERS of PATP on metal nanoparticles is ... -
Computational approaches for the charge-transfer mechanism in surface-enhanced Raman scattering
(2024)Surface-enhanced Raman Scattering (SERS) is spectroscopic technique with strong potential for basic and applied science due to the large enhancement of the Raman signal, typically from 10^6 up to 10^{14} in the most favorable ... -
Computational study of coronoid carbazole based Macrocycles: influence of isomerism.
(2023)Carbazole (Cz) units have been recognized as crucial conjugated cores in organic electronics due to their good electro- and photoactive properties, such as high hole-transporting mobilities, when compared to other heterocycles. ... -
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. ... -
Cyclophane self-assembly from carbazole-based diradicals
(2022-06-30)The investigation of π-conjugated diradical compounds, featuring radical centers in the ground state, is key to understanding the nature of chemical bonds.[1] Occasionally, these systems can form long σ C-C bonds between ... -
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 ... -
Diabatic Approach for SERS: From Quantum Dynamics to Spectra.
(2024)SERS (Surface-Enhanced Raman Spectroscopy) has established itself as an important characterization technique, owing to both its characteristically high intensities and the large amount of information it is capable of ... -
Dicyanomethylene-substituted indolocarbazole diradicals: Investigating their challenging chemical reactivity and physical properties.
(2024)π-Conjugated diradical compounds, with unpaired electrons in the ground state, are fundamentally important for understanding the nature of chemical bonds and have potential applications in material science[1]. It has been ... -
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 ... -
Diradicals Produce Ambipolar Transistors: What and Why
(ISNA-19, 2022-07-04)organic conjugated diradicals have gaining interest in the recent times given their uses in different formats of electronic applications encompassing OFETs,1 non-linear optical dyes, chromophores for singlet fission in ... -
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 ... -
Dynamic Electrochemistry of Anthanthrone.
(2023)In this investigation, we present a “nanographene” based on the low-cost commercially available 4,10-dibromoanthanthrone building block, where the anthanthrone core can be viewed as a fusion of two anthracene moieties with ... -
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 ...