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Let Digons be Bygones: The Fate of Excitons in Curved π-Systems
(American Chemical Society, 2018-12)
We explore the diverse origins of unpolarized absorption and emission of molecular polygons consisting of π-conjugated oligomer chains held in a bent geometry by strain controlled at the vertex units. For this purpose, we ...
Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution
(Royal Society of Chemistry, 2016-08)
Dendrimers are arrays of coupled chromophores, where the energy of each unit depends on its structure and conformation. The light harvesting and energy funneling properties are strongly dependent on their highly branched ...
Simulación de la dinámica foto-inducida en sistemas moleculares conjugados extendidos
(Universidad Nacional de Quilmes, 2017-03-23)
En el presente trabajo de tesis proponemos la simulación de procesos fotoinducidos en sistemas moleculares conjugados extendidos de interés por su potencial uso como antenas recolectoras de luz y en tecnologías de ...
Computational study of photoexcited dynamics in bichromophoric cross-shaped oligofluorene
(American Chemical Society, 2014-11)
The non-adiabatic excited state molecular dynamics (NA-ESMD) approach is applied to investigate photoexcited dynamics and relaxation pathways in a spiro-linked conjugated polyfluorene at room (T = 300 K) and low (T = 10 ...
Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm
(American Chemical Society, 2020-12-08)
Ab initio molecular dynamics (AIMD) simulation, analyzed in terms of vibrational normal modes, is a widely used technique that facilitates understanding of complex structural motions and coupling between electronic and ...
Electronic Energy Relaxation in a Photoexcited Fully Fused Edge-Sharing Carbon Nanobelt
(American Chemical Society, 2020-06)
Carbon nanobelts are cylindrical molecules composed of fully fused edge-sharing arene rings. Because of their aesthetically appealing structures, they acquire unusual optoelectronic properties that are potentially suitable ...
Relajación y redistribución intramolecular de energía en nanoanillos de carbono
(Universidad Nacional de Quilmes, 2022-04-06)
La presente tesis comprende la simulación computacional de la dinámica fotoinducida en nanoanillos de carbono y modificaciones de ellos. La simulación de los procesos de fotoexcitación, relajación y redistribución ...
Back-and-Forth Energy Transfer during Electronic Relaxation in a Chlorin–Perylene Dyad
(American Chemical Society, 2021-10)
Donor–acceptor dyads represent a practical approach to tuning the photophysical properties of linear conjugated polymers in materials chemistry. Depending on the absorption wavelength, the acceptor and donor roles can be ...
Conformational disorder in energy transfer: beyond Förster theory
(Royal Society of Chemistry, 2013-04)
Energy transfer in donor–acceptor chromophore pairs, where the absorption of each species is well separated while donor emission and acceptor absorption overlap, can be understood through a Förster resonance energy transfer ...
Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy
(Royal Society of Chemistry, 2021-04)
The role of quantum-mechanical coherences in the elementary photophysics of functional optoelectronic molecular materials is currently under active study. Designing and controlling stable coherences arising from concerted ...