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Listar QF - Contribuciones a congresos científicos por autor "Otero-Fernández-de-Molina, Juan Carlos"
Mostrando ítems 1-20 de 30
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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; 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 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 ... -
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 ... -
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 ... -
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 ... -
Fundamentals and Applications of Surface-Enhanced Raman Spectroscopy (SERS)
López-Ramírez, María Rosa; Otero-Fernández-de-Molina, Juan Carlos; Soto-Martín, Juan; Castro, Jose Luis; Arenas Rosado, Juan Francisco (2019-05-16)When a molecule is adsorbed on some metallic nanostructured surfaces such as silver, copper or gold, it can undergo an enormous enhancement of the Raman signal giving rise to the so called Surface-Enhanced Raman Scattering ... -
Highly effective SERS nanopattern substrate. The enhancement is demonstrated using thiophenol as a molecular probe
López-Ramírez, María Rosa; Guerrero, A.R.; Castro, Jose Luis; Otero-Fernández-de-Molina, Juan Carlos; Aroca, R.F. (2014-07-31)The number of different types of Surface-enhanced Raman Scattering (SERS) substrates available for experimentation is increasing at high speed. New alternatives are introduced and explored every year in the literature ... -
Interaction effects of fermentation time and sourdough content on the size and acidity in bread
Lopez Moreno, Cristina; Ruíz-Delgado, María del Carmen; Ponce-Ortiz, Rocío; Otero-Fernández-de-Molina, Juan Carlos; López-Navarrete, Juan Teodomiro; Ramírez Márquez, Pedro; Ramírez Márquez, Salvador Jesús; Ramírez Montosa, Carlos; Ruiz Andújar, Indalecio[et al.] (2020-10-16)The use of sourdough to provide certain physical, organoleptic and nutritional properties to bread is one of the most used biotechnological processes in the production of cereal-based foods. Sourdough, yeast and fermentation ... -
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. ...