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Listar por autor "Otero-Fernandezde-Molina, Juan Carlos"
Mostrando ítems 1-20 de 26
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Charge transfer in the nanoscale and SERS: understanding the huge efficiency of the electrode potencial in tuning the CT states
Centeno, Silvia; Ruano, Cristina; Roman-Perez, Jessica; López-Tocón, Isabel; Soto-Martin, Juan; [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, Samuel; Aranda, Daniel; López Tocón, Isabel; Soto-Martin, Juan; Otero-Fernandezde-Molina, Juan Carlos; [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, Daniel; Valdivia, Samuel; Soto-Martin, Juan; López-Tocón, Isabel; Avila, Francisco J.; [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 ... -
DFT study of the effect of the electrode potential on anchoring of metal-molecule hybrids
Aranda, Daniel; Soto-Martin, Juan; Otero-Fernandezde-Molina, Juan Carlos; Avila, Francisco (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, Daniel; Avila, Francisco J.; Soto-Martin, Juan; Otero-Fernandezde-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, Silvia; Román-Pérez, Jessica; Otero-Fernandezde-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, Silvia; Soto-Martin, Juan; Otero-Fernandezde-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 ... -
Electrochemical SERS spectra of isonicotinic acid analyzed under a photoinduced charge-transfer mechanism
López-Tocón, Isabel; Román-Pérez, Jessica; Soto-Martin, Juan; Otero-Fernandezde-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, Daniel; López-Tocón, Isabel; Soto-Martin, Juan; Otero-Fernandezde-Molina, Juan Carlos; Avila, Francisco J. (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-Fernandezde-Molina, Juan Carlos; Soto-Martin, Juan; Castro, Jose Luis; Arenas, Juan F. (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-Fernandezde-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, Rocio; Otero-Fernandezde-Molina, Juan Carlos; López Navarrete, Juan Teodomiro; [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.
Avila, Francisco J.; Aranda, Daniel; Román-Pérez, Jéssica; López-Ramírez, María Rosa; López-Tocón, Isabel; [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-Fernandezde-Molina, Juan Carlos; Ávila Ferrer, Francisco José; Aranda, 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, Daniel; Avila, Francisco J.; López-Tocón, Isabel; Arenas, Juan F.; Otero-Fernandezde-Molina, Juan Carlos; [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. ... -
Procesos de Resonancia Raman en Espectroscopía SERS
Román Pérez, Jessica (UMA Editorial, 2015)Se han estudiado diversas cuestiones fundamentales relacionadas con el origen de la enorme intensificación que experimenta el espectro Raman de una molécula situada en las proximidades de ciertas superficies metálicas. La ... -
Raman, SERS and DFT study of chemically-adsorbed thiobenzoic acid on silver nanoparticles
López-Ramírez, María Rosa; Arenas, Juan Francisco; Otero-Fernandezde-Molina, Juan Carlos; Castro, Jose Luis (2014-03-27)Thiocarboxylic acids are organosulphur compounds with general formula RC(O)SH. They are related to carboxylic acids by the replacement of one oxygen by sulphur. Two tautomers are possible, written as RC(S)OH and RC(O)SH. ... -
SECARS imaging of thiophenol adsorbed on silver colloids
Centeno, Silvia; Schäfer, Gerhard; Görgülü, Rabia; Otero-Fernandezde-Molina, Juan Carlos; Zumbusch, Andreas (2013-10-30)The very large enhancement of the Raman signal observed in SERS (Surface-enhanced Raman Spectroscopy)[1] enabling single molecule sensitivity in some cases, makes it very appealing to apply this same experimental approach ... -
Selection rules of surface-enhanced Raman scattering: the role of the out-of-plane vibrations
Aranda, Daniel; Valdivia, Samuel; Avila, Francisco J.; Soto-Martin, Juan; López-Tocón, Isabel; [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-Fernandezde-Molina, Juan Carlos; Soto-Martin, 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 ...