Listar por autor "Otero-Fernández-de-Molina, Juan Carlos"
Mostrando ítems 1-20 de 45
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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 ... -
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 in the nanoscale and SERS: understanding the huge efficiency of the electrode potencial in tuning the CT states
Centeno-Benigno, Silvia Patricia; Ruano, Cristina; Roman-Perez, Jessica; López-Tocón, Isabel; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos[et al.] (2014-09-10)
This work deals with the unexplained efficiency of the electrode potential in tuning the energy of the CT states of hybrid systems formed by molecules and metallic nano structures. Huge energy gain up to 5eV/V observed in ... -
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 Citrate, Borohydride, Hydroxylamine and β-Cyclodextrin Silver Sols for Detecting Ibuprofen and Caffeine Pollutants by Means of Surface-Enhanced Raman Spectroscopy.
Lemos de Souza, Michele; Otero-Fernández-de-Molina, Juan Carlos; López-Tocón, Isabel (MDPI, 2020-11-25)
The detection of emerging contaminants in the aquatic environment, such as ibuprofen and caffeine, was studied by means of surface-enhanced Raman spectroscopy (SERS) using Ag nanoparticles (AgNPs) synthesized with ... -
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 ... -
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 ... -
Conical Intersections and Intersystem Crossings Explain Product Formation in Photochemical Reactions of Aryl Azides
Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José; Peláez, Daniel (2019-01-04)
Photochemistry of 3- and 4-methoxyphenyl azide at 266 nm has been studied by means of the complete active space self-consistent field (CASSCF) and multi-configurational second-order perturbation (MS-CASPT2) methods. Minima ... -
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 ... -
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, ... -
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 ... -
Effect of the electrode potential on surface-enhanced Raman intensities of 2-methylpyrazine
López-Tocón, Isabel; Centeno-Benigno, Silvia Patricia; Roman-Perez, Jessica; Otero-Fernández-de-Molina, Juan Carlos (2014-05-30)
The effect of the electrode potential on Surface Enhanced Raman Scattering (SERS) intensities of 2-methylpyrazine (2MP) recorded under resonant charge transfer (CT) conditions is analyzed by using a simple theoretical model ... -
Elaboración de pruebas de conocimiento en un entorno virtual como método de evaluación continua
López-Tocón, Isabel; Centeno-Benigno, Silvia Patricia; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos (2015-06-22)
Se ha realizado una serie de pruebas de conocimiento o cuestionarios, dentro de la plataforma Moodle, como método de evaluación continua de la asignatura de Química Física General que se imparte en el primer curso del Grado ... -
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 ... -
Electrochemical SERS spectra of isonicotinic acid analyzed under a photoinduced charge-transfer mechanism
López-Tocón, Isabel; Roman-Perez, Jessica; Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos (2014-05-28)
Isonicotinic (IN) acid is one of the three monocarboxilic derivatives of pyridine in which the acid group is located in para-position of the heterocyclic ring. It is a weak acid (pK2=4.86) and therefore, it is not completely ...