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.
Colecciones en esta comunidad
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Nongeminate Recombination Dynamics–Device Voltage Relationship in Hybrid PbS Quantum Dot/C60 Solar Cell
(American Chemical Society, 2013-08-05)Here we employ transient optoelectronic techniques to study the charge present in the device and the nongeminate recombination rate in hybrid PbS/C60 planar heterojunction solar cells under working conditions. We find ... -
Origin of Chiroptic Amplification in Perylene-Diimide Helicenes
(American Chemical Society, 2021-01-21)Molecules with a large chiroptic response in the visible range are key in the design of new efficient chiral optoelectronic devices. It has recently been shown that NP3H, a helicene-based nanoribbon with three perylene ... -
Conical Intersections and Intersystem Crossings Explain Product Formation in Photochemical Reactions of Aryl Azides
(2019-01-04)Photochemistry of 3- and 4-methoxyphenyl azide at 266 nm has been studied by means of the complete active space self-consistent field (CASSCF) and multi-configurational second-order perturbation (MS-CASPT2) methods. Minima ... -
Proving the Dual Electronic Structure of Charged Metal-Molecule Interfaces: Surface-Enhanced Raman Scattering of Cyanide Adsorbed on a Nanostructured Silver Electrode
(ACS Publications, 2020-07-21)Experimental and theoretical calculations confirm, for the first time, the existence of two different kinds of electronic structures of a surface complex formed by a particular molecule bonded to charged metal electrodes, ... -
Folded–twisted mechanisms control dynamic redox properties, photophysics and electron transfer of anthanthrene-quinodimethanes
(RSC, 2025-01)The synthesis, electrochemical, spectroelectrochemical, photophysical and light induced electron transfer reactions in two new anthanthrene quinodimethanes have been studied and analyzed in the context of dynamic ... -
Theoretical Approaches for Modeling the Effect of the Electrode Potential in the SERS Vibrational Wavenumbers of Pyridine Adsorbed on a Charged Silver Surface
(Frontiers in Chemistry, section Analytical Chemistry, 2019-06-05)Vibrational wavenumbers of pyridine adsorbed on a silver electrode have been correlated to the calculated ones from different theoretical approaches based on DFT methods. The vibrational tuning caused by the electrode ... -
A computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]helicene
(Royal Society of Chemistry, 2021-07-19)We report a computational study on vibronic effects in the spectroscopy, photoinduced processes and decay back to the ground state of aza[7]helicene, a helicene with an unusually high fluorescence quantum yield (QY = ... -
Chirality Amplified: Long, Discrete Helicene Nanoribbons
(ACS Publications, 2020-12-30)Here we report the synthesis of two polyhelicene frameworks consisting, from end-to-end, of 18 and 24 fused benzene rings. The latter exhibits the largest electronic circular dichroism in the visible spectrum of any molecule. ... -
Vibronic Spectra of π-Conjugated Systems with a Multitude of Coupled States: A Protocol Based on Linear Vibronic Coupling Models and Quantum Dynamics Tested on Hexahelicene
(ACS Publications, 2021-02-19)Hexahelicene is a prototype of an extended π-conjugated system with axial chirality. Its absorption (ABS) and electronic circular dichroism (ECD) spectra show vibronic features and strong nonadiabatic effects, challenging ... -
Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase
(ACS Publications, 2019-12-19)We present a general mixed quantum classical method that couples classical molecular dynamics (MD) and vibronic models to compute the shape of electronic spectra of flexible molecules in the condensed phase without, in ... -
Dibenzoquinone cyclopentadithiophene diradicaloids show optical transitions of different spin states and anomalous near-infrared emission
(Wiley, 2024)We have prepared a series of bis(semiquinone) compounds with dithiophene bridges of different length that evolve from closed-shell (smaller compound) to full diradical (longer compound) for which the narrow singlet-triplet ... -
Perylene π-bridges equally delocalize anions and cations: proportioned quinoidal and aromatic content
(Wiley ; Gesellschaft Deutscher Chemiker, 2019-03-01)A complete experimental and theoretical study has been carried out for aromatic and quinoidal perylene-based bridges, either substituted with bis(diarylamine) or bis(arylimine) groups. The through-bridge inter-redox site ... -
Monoradicals and diradicals of dibenzofluoreno[3,2-b]fluorene isomers: mechanisms of electronic delocalization
(American Chemical Society, 2020-05-07)The preparation of a series of dibenzo- and tetrabenzo-fused fluoreno[3,2-b]fluorenes is disclosed, and the diradicaloid properties of these molecules are compared with those of a similar, previously reported series of ... -
Normal & reversed spin mobility in a diradical by electron-vibration coupling
(Nature Research, 2021-10-19)π−conjugated radicals have great promise for use in organic spintronics, however, the mechanisms of spin relaxation and mobility related to radical structural flexibility remain unexplored. Here, we describe a dumbbell ... -
Optimal Synergy between Azulenes and Acenes in Azuacenes with 6‑7‑5 Ring Topology
(ACS, 2025-01-07)Azuacenes, defined as azulene fused with acenes in a 6-7-5 ring topology and spanning lengths from 3 to 6 rings, have been synthesized using a new skeleton editing and [3 + 2] annulation synthesis protocol as a distinction ... -
Tuneable stimuli-responsive behaviour, spectroscopic signatures and redox properties of indolo[3,2-b]carbazole-based diradicals
(RSC (Royal Society of Chemistry), 2024-09-07)During the last decade, there has been an increasing interest in the rationalisation of how structural changes stabilise (or destabilise) diradical systems. Demonstrated herein is that indolocarbazole (ICz) diradicals, ... -
Deciphering the optical and vibrational properties of stimuli-responsive π-conjugated molecules: a joint experimental and theoretical study.
(UMA Editorial, 2024)En la presente Tesis doctoral se realiza un estudio experimental y teórico de diferentes familias de compuestos que tienen en común ser materiales sensibles a estímulos externos, tanto piezocrómicos como fotocrómicos ... -
The effect of hydrogen bond interactions on the electronic nature of DPP-based organic semiconductors: implications on charge transport
(Royal Society of Chemistry, 2024-12)In this work, we show that hydrogen bond interactions, in addition to directing supramolecular order, can have an intriguing effect on the molecular and electronic properties of DPP derivatives, facilitating redox processes ... -
Theoretical investigation of structural and electronic properties of truxene-based 2D polymers.
(2024)Recently, significant attention has been devoted to the design and synthesis of covalent organic frameworks (COFs) as semiconductor materials, which has emerged as an effective strategy to provide large electron ... -
Neutral and Anion Species of Quinoidal ThienothiopheneDiketopyrrolopyrroles Display a Common Aggregation Mode
(Wiley, 2024-10)A comprehensive investigation of two new molecular triads incorporating the diketopyrrolopyrrole unit into a quinoidized thienothiophene skeleton, which is further end-capped with dicyanomethylene (DPP-TT-CN) or phenoxyl ...