Listar por autor "Ávila-Ferrer, Francisco José"
Mostrando ítems 1-20 de 23
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A computational approach for electrochemical SERS.Key role of the surface charges and synergy between EM and CT mechanisms.
Aranda, Daniel; García-González, Francisco; Ávila-Ferrer, Francisco José
; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos[et al.] (2022-10-12)
We present a computational approach for electrochemical Surface-Enhanced Raman Scattering (EC-SERS). The surface excess of charge induced by the electrode potential (Vel) was introduced by applying an external electric ... -
About the Unexpected Structure and Properties of Molecules Bonded to Metal Nanoclusters.
Aranda Ruiz, Daniel; García-González, Francisco; Ávila-Ferrer, Francisco José; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos[et al.] (2023)
SERS (Surface-Enhanced Raman Scattering) is a very powerful technique to gain insight into the nature of metal-molecule hybrids on a molecular level. We show the results of combining SERS and theoretical calculations (1) ... -
Charge Transfer mechanism in the Surface Enhanced Raman Scattering of 2,2'-bipyridine recorded on a silver electrode
Valdivia Mantas, Samuel; Aranda Ruiz, Daniel; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José[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 Ruiz, Daniel; Valdivia Mantas, Samuel; Soto-Martín, Juan; López-Tocón, Isabel; Ávila-Ferrer, Francisco José; Otero-Fernández-de-Molina, Juan Carlos[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 ... -
Computational approaches for the charge-transfer mechanism in surface-enhanced Raman scattering
Aranda, Daniel; García-González, Francisco; Ávila-Ferrer, Francisco José; Otero-Fernández-de-Molina, Juan Carlos (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 ... -
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-Martín, Juan; Santoro, Fabrizio[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 ... -
DFT study of the effect of the electrode potential on anchoring of metal-molecule hybrids
Aranda Ruiz, Daniel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José (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.
García-González, Francisco; Aranda, Daniel; Ávila-Ferrer, Francisco José; Otero-Fernández-de-Molina, Juan Carlos; Santoro, Fabrizio (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 ... -
Effect of different excitation wavelength on SERS spectra of pyridine
López-Tocón, Isabel; Aranda Ruiz, Daniel; Ávila-Ferrer, Francisco José; Soto-Martín, Juan; Otero-Fernández-de-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 ... -
Electric field and charged cluster dual model for Potential Depdendent Surface-Enhanced Raman Spectroscopy
Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José; García-González, Francisco; Aranda Ruiz, Daniel (2022)
The computation of electrochemical systems is very challenging because of the many variables involved.1 Among them, the effect of the electrode potential is particularly complex to be introduced in atomistic models. In ... -
Espectroscopía computacional de sistemas complejos: superficies metal-molécula y moléculas semirrígidas
(UMA Editorial, 2019-11)Las técnicas espectroscópicas son de gran utilidad para obtener información a nivel atómico y molecular sobre los sistemas en estudio. Para su correcta interpretación, estos resultados deben ser apoyados por cálculos ... -
Frequency shift on the potential-dependent surface-enhanced Raman scattering of pyridine: simplified models for metal and solvent effects
Aranda Ruiz, Daniel; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José (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 ... -
Linear vibronic coupling approach for surface-enhanced raman scattering: quantifying the charge-transfer enhancement mechanism
García-González, Francisco; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José; Santoro, Fabrizio; Aranda, Daniel (ACS, 2024)
The outstanding amplification observed in surface-enhanced Raman scattering (SERS) is due to several enhancement mechanisms, and standing out among them are the plasmonic (PL) and charge-transfer (CT) mechanisms. The ... -
Modeling the effect of the electrode potential in SERS by electronic structure calculations.
Ávila-Ferrer, Francisco José; Aranda Ruiz, Daniel; Roman-Perez, Jessica; López-Ramírez, María Rosa; López-Tocón, Isabel; Arenas Rosado, Juan Francisco; Otero-Fernández-de-Molina, Juan Carlos; Soto-Martín, Juan[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 ... -
Modelling potential dependent surface-enhanced raman scattering: electric field and charged cluster dual model
García-González, Francisco; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José; Aranda Ruiz, Daniel (2022)
The computation of electrochemical systems is very challenging because of the many variables involved. Among them, the effect of the electrode potential is particularly complex to be introduced in atomistic models. In this ... -
An MS-CASPT2 Study of the Photodecomposition of 4- Methoxyphenyl Azide. Role of Internal Conversion and Intersystem Crossing
Aranda Ruiz, Daniel; Ávila-Ferrer, Francisco José; López-Tocón, Isabel; Arenas Rosado, Juan Francisco; Otero-Fernández-de-Molina, Juan Carlos; Soto-Martín, Juan[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. ... -
Nuevas evidencias en espectroscopía SERS: Estructura electrónica dual en interfases cargadas metal-adsorbato
(UMA Editorial, 2022-01-24)La interpretación de los espectros SERS (Surface-Enhanced Raman Spectroscopy) en base a la estructura electrónica del sistema en estudio, resulta complejo ya que depende de cada sistema metal-molécula en particular. La ... -
Remembering the old propensity rules of the electromagnetic enhancement mechanism of SERS: reorientation of pyridine on silver electrode induced by the applied potential
Valdivia Mantas, Samuel; García-González, Francisco; Aranda Ruiz, Daniel; Ávila-Ferrer, Francisco José; López-Tocón, Isabel; Soto, Juan; Otero, Juan Carlos[et al.] (ACS, 2024)
Electrochemical SERS of pyridine adsorbed on a silver electrode has been analyzed by comparing the spectra to the calculated normal Raman and resonance Raman intensities of model systems of pyridine bonded to linear silver ... -
Selection rules of surface-enhanced Raman scattering: the role of the out-of-plane vibrations
Aranda Ruiz, Daniel; Valdivia Mantas, Samuel; Ávila-Ferrer, Francisco José; Soto-Martín, Juan; López-Tocón, Isabel; Otero-Fernández-de-Molina, Juan Carlos[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 ... -
SERS study of different species of p-aminothiophenol adsorbed on silver nanoparticles
López-Ramírez, María Rosa; Ávila-Ferrer, Francisco José; Otero-Fernández-de-Molina, Juan Carlos; Soto-Martín, Juan (2018-06-01)
In the present work we have focused the discussion on the experimental and theoretical SERS spectra of the organic compound pATP recorded on silver colloids. The huge SERS of pATP on metal substrates is significantly ...