QF - Contribuciones a congresos científicos
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Selection rules of surface-enhanced Raman scattering: the role of the out-of-plane vibrations
(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 ... -
Comparative study of different theoretical approaches for modeling the dependence of the SERS vibrational wavenumbers on the electrode potential
(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 ... -
A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations
(2019-07-19)Chiral polythiophenes (PTs) are interesting as organic electronics materials because of their optoelectronic properties, which may arise from ordered supramolecular packings. Chiroptical techniques like ECD can detect these ... -
2D-Delocalized vs Confined Diradicals
(2019-07-17)Diradicals are beautiful chemical objects where the more basic and intricate aspects of the chemical bonding are revealed.1 Not this being important enough, nowadays, diradical-based substrates are becoming very appealing ... -
Understanding the structure-property correlations of n-type organic semiconductors in OFETs
(2019-07-16)In the organic electronic research field, the development of high-performance unipolar n-type semiconductors is still challenging. Here we present an in-depth study of a series of ladder-type semiconductors, which due to ... -
Analyzing thin film morphology by Resonance Raman spectroscopy
(2019-07-16)Polymeric organic thin film transistors (OFETs) and all-polymer bulk heterojunction solar cells (all-PCS), which are composed of a polymer donor and a polymer acceptor, have attracted considerable attention in the last ... -
Raman spectroscopy as a versatile tool to study organic biradicals
(2019-07-05)Since -conjugated organic molecules were probed as potential semiconducting materials, suitable for replacing the widely used silicon technologies, their structural, optical and conductive properties have been under study ... -
Elaboración de rúbricas de evaluación y revisión del repositorio de Prácticas de Laboratorio del Área de Química
(2019-06-18)Las asignaturas del área de Química que contienen una parte importante de Prácticas de Laboratorio, como las que se pueden encontrar fácilmente en los Grados de Ciencias Experimentales, son el foco de atención de esta ... -
Oxidized Forms of Antiaromatic Oligomers of Biphenylene
(2019-06-05)The importance of antiaromatic molecules in Chemistry and more recently in material science is rising. In the particular case of applications in electronics, the antiaromatic skeleton offers the favorable situation of high ... -
Molécula de Tchischibabin distorsionada
(2019)La molécula de Tchischibabin1 representa un ejemplo de dirradical orgánico tipo kekulé. La química de dirradicales orgánicos ha tenido un renacer en los últimos años debido a las interesantes aplicaciones en ... -
Molecular diradicals
(2019)Diradicals are defined as molecules with two unpaired electrons which define distinctive manifolds of singlet and triplet states. Diradicals have been recently shown to be fruitful candidates for applications such as ... -
Evaluating the Role of Intermolecular Interactions in pi-conjugated Materials: What can we learn from DFT calculations and Raman Spectroscopy
(2019-05-29)For practical applications in sensors, dynamic covalent chemistry and molecular (photochromic) switches, soft conjugated materials can be envisaged as promising functional materials.1 To advance in this research field, ... -
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, ... -
Fundamentals and Applications of Surface-Enhanced Raman Spectroscopy (SERS)
(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 ... -
VCD helps others in molecular aggregates
(2019-03-25)Molecular self-assembly is the driving force of a great number of physical, chemical and biological processes in Nature.1 The properties of the molecular aggregates are markedly dependent on the intermolecular forces which ... -
An MS-CASPT2 Study of the Photodecomposition of 4- Methoxyphenyl Azide. Role of Internal Conversion and Intersystem Crossing
(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. ... -
SpectroscopicTechniques and DFT Calculations to Understand Charge Transport Mechinisms in OFETs
(2019-02-11)The organic electronics research field has advanced tremendously in the last decades, but there is still an incomplete understanding of the main mechanisms governing charge injection and transport in such devices. The ... -
Merging Theoretical Spectroscopy & Computational Chemistry: Thermally Activated Delayed Fluorescence (TADF) as a new light-emitting mechanism for OLEDs
(2019-02-11)We present recent advances and investigations related with a new mechanism for lightemission in conjugated molecules, Thermally Activated Delayed Fluorescence (TADF), seeking to harvest both the singlet and triplet excitons ... -
Formation of stimuli-responsive cyclophanes by self-assembly: the case of carbazole-based biradicals
(2019-01-16)Dynamic covalent bonds has recently received lot of attention because of their unique feature to become reversible under mild conditions.[1] In this context, π-conjugated biradical compounds has emerged as essential building ... -
Improved prediction of the optical properties in pi-conjugated polymers: the case of benzochalcogenodiazole-based copolymers with different heteroatom substitution
(2019-01-16)Donor−acceptor (D−A) approach to conjugated polymer design has become a widely used method for preparing conjugated polymers with narrow band gaps.1 One outstanding D−A polymer is poly(cyclopentadithiophene)benzothiadiazole, ...