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Listar QF - Contribuciones a congresos científicos por autor "Aranda, Daniel"
Mostrando ítems 1-9 de 9
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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, Juan; Otero, 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 ... -
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 ... -
DFT study of the effect of the electrode potential on anchoring of metal-molecule hybrids
Aranda, Daniel; Soto, Juan; Otero, 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 ... -
Effect of different excitation wavelength on SERS spectra of pyridine
López Tocón, Isabel; Aranda, Daniel; Avila, Francisco J.; Soto, Juan; Otero, 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 ... -
Frequency shift on the potential-dependent surface-enhanced Raman scattering of pyridine: simplified models for metal and solvent effects
Aranda, Daniel; López-Tocón, Isabel; Soto-Martin, Juan; Otero-Fernandezde-Molina, Juan Carlos; Avila, Francisco J. (2018-07-18)The electronic structure of adsorbates is altered when it interacts with a surface, modifying the properties of both entities and giving rise to interesting phenomena related to heterogeneous catalysis or molecular ... -
Modeling the effect of the electrode potential in SERS by electronic structure calculations.
Avila, Francisco J.; Aranda, Daniel; Román-Pérez, Jéssica; López-Ramírez, María Rosa; López-Tocón, Isabel; [et al.] (2018-07-18)Surface Enhanced Raman Spectroscopy (SERS), due to the ability of greatly intensify the weak Raman signal of molecules adsorbed to metal surfaces, has proven to be a very useful tool to investigate changes in the electronic ... -
An MS-CASPT2 Study of the Photodecomposition of 4- Methoxyphenyl Azide. Role of Internal Conversion and Intersystem Crossing
Aranda, Daniel; Ávila, Francisco J.; López-Tocón, Isabel; Arenas, Juan F.; Otero, Juan Carlos; [et al.] (2019-02-13)Aryl azides photochemistry is strongly dependent on the substituent relative position, as has been studied by time resolved resonant Raman (TR3) spectroscopy for 4-methoxyphenyl azide and its isomer 3-methoxyphenyl azide. ... -
Selection rules of surface-enhanced Raman scattering: the role of the out-of-plane vibrations
Aranda, Daniel; Valdivia, Samuel; Avila, Francisco J.; Soto, Juan; López-Tocón, Isabel; [et al.] (2019-07-25)The electromagnetic/plasmonic (SERS-PL) and the chemical (usually involving resonant photoinduced metal-adsorbate (M-A) charge transfer processes (SERS-CT:M-A+hn-->M+-A-)) mechanisms are recognized as the two main contributions ... -
Vibronic Spectra for reduced-dimensionality models: Application to the Circular dichroism of chiral polythiophenes
Aranda, Daniel; Cerezo, J.; Ávila, Francisco; Santoro, Fabrizio (2018-03-09)Methods to compute vibronic spectra of rigid systems are mature enough to become standard, however, when modelling complex systems is convenient to consider one part that represent the “true” system (i.e. chromophore in a ...