Química Física - (QF)
Estas son las colecciones en las que puede catalogar la producción investigadora del departamento Química Física. Si considera que ninguna de estas se ajusta a su material pida una nueva colección en la sección de sugerencias.
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Dicyanomethylene-substituted indolocarbazole diradicals: Investigating their challenging chemical reactivity and physical properties.
(2024)π-Conjugated diradical compounds, with unpaired electrons in the ground state, are fundamentally important for understanding the nature of chemical bonds and have potential applications in material science[1]. It has been ... -
Hydrogen-bonding as a strategy for charge stabilization in organic field effect transistors.
(2024)Organic materials have proven to be efficient active materials in electronic devices, such as organic field effects transistors (OFETs) or organic solar cells. The versatility of organic synthesis allows us to endow small ... -
Diabatic Approach for SERS: From Quantum Dynamics to Spectra.
(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 ... -
Dirradicales y Monorradicales Derivados de la Fusión de s-Indaceno y Bisfenileno con Formas Quinoides y Antiaromáticas. Mecanismos de Deslocalización Electrónica
(UMA Editorial, 2024)La tesis aborda un tema de gran actualidad y relevancia como es el estudio en profundidad de sistemas dirradicalarios y monorradicalarios carbonados, que presentan posibles aplicaciones en campos de interés como espintrónica ... -
V shaped Tröger oligothiophenes boost triplet formation by ct mediation and symmetry breaking
(ACS, 2023-12-20)A new family of molecules obtained by coupling Tröger's base unit with dicyanovinylene-terminated oligothiophenes of different lengths has been synthesized and characterized by steady-state stationary and transient ... -
Donor-acceptor truxene-based porous polymers: synthesis, optoelectronic characterization and defense-related applications
(Wiley, 2024-02-08)Four donor-acceptor (D-A) polymers are synthesized by combining two different electron donors (truxene and its more electron rich triaza analogue, triindole) with an electron-deficient monomer (benzothiadiazole) through ... -
Computational approaches for the charge-transfer mechanism in surface-enhanced Raman scattering
(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 ... -
A theoretical investigation of the diradical character and cyclophane formation in π-conjugated diradicals.
(2024)π-Conjugated diradical compounds which feature unpaired electrons in the ground state are essential for understanding the nature of chemical bonds and have potential applications in material science1. In fact, an important ... -
Theoretical study of the electronic and charge transport properties of Coronoid Carbazole-based Macrocycles
(2024-02)Carbazole (Cz) units have been recognized as crucial conjugated cores in organic electronics due to their good electro- and photoactive properties compared to other heterocycles.1 Furthermore, conjugated macrocycles should ... -
Use of Transient Absorption Spectroscopy to Probe Unexpected Phenomena in Organic Electronics
(2024-01-23)Organic photovoltaics have the capability to overcome to their inorganic counterparts due to several reasons like low weight, flexibility and low price. Transient Absorption Spectroscopy (TAS) represents the perfect tool ... -
Voltage tuning of photoinduced charge transfer resonances between 2,2′-bipyridine and a nanostructured silver electrode.
(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 ... -
Identificationof the PhotoreactiveSpeciesof ProtonatedN‑Nitrosopiperidinein Acid Medium:A CASPT2and DFT Study
(ACS, 2023-11-10)In this work, we have studied the initial reaction step after photoexcitation of protonated N-nitrosopiperidine both in the gas and condensed phases. To achieve this end, we have applied the CASPT2 and MP2 wave function ... -
A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics.
(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 ... -
Differentiated adsorption of thiobenzoic acid and thiobenzamide on silver nanoparticles determined by SERS spectroscopy.
(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.
(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, ... -
Voltage selection of physisorbed or chemisorbed 4-cyanobenzoate on a nanostructured silver electrode and the dual electronic structure of charged metal-molecule hybrids.
(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 ... -
A computational approach for electrochemical SERS.Key role of the surface charges and synergy between EM and CT mechanisms.
(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 ... -
Ciencias básicas e inteligencia artificial: actualidad y posibles perspectivas.
(2024)La inteligencia artificial es un instrumento de gestión de la información que se está convirtiendo en ubicuo e imprescindible para la ciencia contemporánea. Se describen los fundamentos racionales de su desarrollo y ... -
¿Cómo son los modelos de excitones moleculares y qué podemos aprender de la representación de sus mapas electrónicos?
(2023)La teoría para la modelación cuántica de sistemas moleculares y poliatómicos en general se aplica hoy en día a través de dos procedimientos principales: los del campo autoconcordado (SCF-MO) y los de la Teoría de los ... -
Towards the rational design and characterization of organic semiconductors by a combined experimental and theoretical approach: from small molecules to polymers.
(UMA Editorial, 2023)A pesar del enorme esfuerzo llevado a cabo durante los últimos años en el desarrollo de semiconductores orgánicos, la existencia de inconvenientes en términos de transferencia tecnológica (escasa cristalinidad, baja ...