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Listar por autor "Aranda Ruiz, Daniel"
Mostrando ítems 1-18 de 18
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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 performance of theoretical tools in order to quantify the effect of the electric potential on the vibrational wavenumbers and intensities of the SERS of 2-methylpyrazine adsorbed on a nanostructured silver electrode
Valdivia Mantas, Samuel; Aranda Ruiz, Daniel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos
; López-Tocón, Isabel
(Wiley, 2022-11-16)
The effect of the electrode potential in surface-enhanced Raman scattering (SERS) intensities and wavenumbers of 2-methylpyrazine (2MP) was analyzed on the basis of a resonant charge transfer (CT) mechanism by using a ... -
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 ... -
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 ... -
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 ... -
Electric field and solvent model for Electrochemical SERS: excited-state and enhancement tuning
García, Francisco; Aranda Ruiz, Daniel; Ávila, Francisco; Otero-Fernández-de-Molina, Juan Carlos(2023)
Being SERS a promising technique due to it potentially combining the well-known characterization prowess of Raman with the high sensitivity arising from nanoparticle-associated enhancement, 1 understanding the mechanisms ... -
Espectroscopía computacional de sistemas complejos: superficies metal-molécula y moléculas semirrígidas
Aranda Ruiz, Daniel (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 ... -
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. ... -
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 ... -
The influence of electrode potential on SERS through the electronic structure of nanostructured metal-cyanide interfaces
Otero-Fernández-de-Molina, Juan Carlos; García-González, Francisco; Aranda Ruiz, Daniel; Ávila-Ferrer, Francisco José
(2022-03-15)
Experimental and theoretical calculations confirm the existence of two different electronic structures of a surface complex formed by a particular molecule bonded to charged metal electrodes, clusters, or nanoparticles. ... -
Vibronic Spectra for reduced-dimensionality models: Application to the Circular dichroism of chiral polythiophenes
Aranda Ruiz, Daniel; Cerezo Bastida, Javier; Ávila-Ferrer, Francisco José; 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 ...