ListarQF - Contribuciones a congresos científicos por tema "DFT calculations"
Mostrando ítems 1-16 de 16
-
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 ... -
Cálculos DFT en materiales orgánicos conjugados: importancia en el análisis de los datos experimentales
(2017-12-22)Actualmente, y cada vez con mayor intensidad, los materiales orgánicos policonjugados se están erigiendo como la alternativa ecológica real al uso de silicio en materiales para dispositivos electrónicos. Este hecho se debe ... -
DFT study of the effect of the electrode potential on anchoring of metal-molecule hybrids
(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.
(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 ... -
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 ... -
Electric field and charged cluster dual model for Potential Depdendent Surface-Enhanced Raman Spectroscopy
(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
(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 ... -
Impact of the Intermolecular Interactions on the Electronic and Charge-Transport Properties of Organic Materials: A Joint Experimental and Theoretical Approach
(2018-01-15)The use of organic materials to design electronic devices has actually presented a broad interest because they constitute an ecological and suitable resource for our current "electronic world". These materials provide ... -
Investigating Piezochromic Properties of πconjugated Materials: a combined Raman and DFT Study
(2019-05-29)Π-conjugated materials have been studied for decades due to their great interest in organic electronics. Among them, piezochromic materials, which exhibit color changes resulting from external pressure or mechanical grinding, ... -
Modelling potential dependent surface-enhanced raman scattering: electric field and charged cluster dual model
(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 ... -
Molecular and electronic structure investigation of encapsulated polytiophenes
(2017-07-03)Insulated molecular wires (IMWs) are expected to be applied to various optoelectronic applications due to their unique photophysical, electronic, and mechanical properties which originate from the absence of -stacking.[1] ... -
Multiresponsive chromic soft materials: formation of macrocycles from carbazole-based biradicaloids
(2018-09-06)-conjugated biradical compounds become essential building blocks in DCC (dynamic covalent chemistry).1 This field is based on the creation of structural scaffolds based on chemical components which interact through strong ... -
Organic ambipolar semiconductors for TFT applications
(2016-09-27)In the last years we have devoted some effort to the search of new high-mobility semiconductors with ambipolar performances, good processability and environmental stability. Our approach, which is one of the most widely ... -
Semiconducting pi-extended discotic liquid-crystalline triindoles: studying their FET vs. SCLC mobilities
(2016-11-09)The field of organic electronics has experienced a vast development in the last few years, having the first generation of devices based in this technology already reached the market. Advances achieved in this field have ... -
The influence of electrode potential on SERS through the electronic structure of nanostructured metal-cyanide interfaces
(2022-03-15)Experimental and theoretical calculations confirm the existence of two different electronic structures of a surface complex formed by a particular molecule bonded to charged metal electrodes, clusters, or nanoparticles. ... -
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 ...