Listar QF - Artículos por autor "Otero-Fernández-de-Molina, Juan Carlos"
Mostrando ítems 1-8 de 8
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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 ... -
A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics.
Soto-Martín, Juan; Peláez, Daniel; Otero-Fernández-de-Molina, Juan Carlos (AIP Publishing, 2021-01-28)The photodissociation channels of nitrosobenzene (PhNO) induced by a 255 nm photolytic wavelength have been studied with the complete active space self-consistent (CASSCF) method and the multistate second-order ... -
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 ... -
Differentiated adsorption of thiobenzoic acid and thiobenzamide on silver nanoparticles determined by SERS spectroscopy.
López-Ramírez, María Rosa; Aranda, Daniel; López-Tocón, Isabel; Soto-Martín, Juan; Castro, José Luis; Otero-Fernández-de-Molina, Juan Carlos[et al.] (Elsevier, 2020-10-08)Surface-enhanced Raman scattering of thiobenzoic acid and thiobenzamide have been recorded on three different silver colloids in order to find the chemical species responsible for the spectra and to detect differences ... -
Dual Synergistic Modulation of Photo-Induced Electron Transfer Processes Between Molecules and Gold Nanopillars for Ultrasensitive Plasmon-Enhanced Raman Scattering.
Ansah, Iris; Aranda, Daniel; Jung, Ho; Park, Sung-Gyu; Kang, Mijeong; Otero-Fernández-de-Molina, Juan Carlos; Kim, Dong-Ho[et al.] (Royal Society of Chemistry, 2021-07-22)This work presents a synergistic approach to boost plasmon- or surface-enhanced Raman scattering (SERS) by combining molecular and electrical modulators that fine-tune the electronic structure of metal−molecule interfaces, ... -
Sensing Bisphenol A by Means of Surface-Enhanced Raman Spectroscopy and DFT Calculations to Elucidate the Enhancement Mechanism That Dominates the Spectrum
Lemos de Souza, Michele; Valdivia Mantas, Samuel; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (IOAP-MDPI, 2023-01-20)Surface-Enhanced Raman Spectroscopy (SERS) was employed as a spectroscopic tool to detect Bisphenol A (BPA), a building block in polycarbonate and epoxy resins or an additive in other polymer plastics like PVC, which has ... -
Voltage selection of physisorbed or chemisorbed 4-cyanobenzoate on a nanostructured silver electrode and the dual electronic structure of charged metal-molecule hybrids.
Valdivia Mantas, Samuel; Ávila-Ferrer, Francisco José; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (Elsevier, 2021-11-30)Applied electric potentials tune SERS wavenumbers due to vibrational Stark effect, but some modes of 4CNB- show two differentiated regions, being redshifted at more negative potentials than the potential of zero charge of ... -
Voltage tuning of photoinduced charge transfer resonances between 2,2′-bipyridine and a nanostructured silver electrode.
Valdivia Mantas, Samuel; Aranda, Daniel; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (2023-11-17)The effect of applied electric potentials and excitation wavelengths (785, 532, 473 nm) on the Surface-Enhanced Raman scattering (SERS) of 2,2′-bipyridine (2,2′-bpy) adsorbed on a silver electrode has been analyzed on the ...