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Vibrational energy redistribution during donor-acceptor electronic energy transfer: criteria to identify subsets of active normal modes
(Royal Society of Chemistry, 2020-09)
Photoinduced electronic energy transfer in conjugated donor-acceptor systems is naturally accompanied by intramolecular vibrational energy redistributions accepting an excess of electronic energy. Herein, we simulate these ...
QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution
(Springer, 2018-09)
This article describes an implementation of Ehrenfest molecular dynamics based on TDDFT and Gaussian basis sets, optimized for hybrid QM–MM simulations in GPU. The present method makes use of the equations of motion proposed ...
Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring
(Royal Society of Chemistry, 2022)
Electronic excited state-specific IR spectra for phenylene ethynylene dendrimer building blocks
(American Chemical Society, 2013-11)
Dendrimers are excellent candidates for applications in molecular devices and light harvesting where creating an energy gradient is crucial. Poly(phenylene ethynylene) (PPE) molecules are building blocks for dendrimers ...
Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A
(American Chemical Society, 2015-12)
We have computationally investigated the role of intramolecular vibrational modes in determining nonradiative relaxation pathways of photoexcited electronic states in isolated chlorophyll A (ChlA) molecules. To simulate ...
Exciton Spatial Dynamics and Self-Trapping in Carbon Nanocages
(American Chemical Society, 2021-01)
Three-dimensional cage-shaped molecules formed from chainlike structures hold potential as unique optoelectronic materials and host compounds. Their optical, structural, and dynamical features are tunable by changes in ...
Phonon Bottleneck and Long-Lived Excited States in pi-Conjugated Pyrene Hoop
(Royal Society of Chemistry, 2017-03)
In the last decade, recent synthetic advances have launched carbon-based π-conjugated hoops to the forefront of theoretical and experimental nvestigation not only for their potential use as bottom-up templates for carbon ...
Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw
(American Chemical Society, 2021-09)
We examine the redistribution of energy between electronic and vibrational degrees of freedom that takes place between a π-conjugated oligomer, a phenylene-butadiynylene, and two identical boron-dipyrromethene (bodipy) ...
An: Ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules
(Royal Society of Chemistry, 2018-05)
We present a new implementation of the Ab Initio Multiple Cloning (AIMC) method, which is applied for non-adiabatic excited-state molecular dynamics simulations of photoinduced processes in conjugated molecules. Within our ...
Vibronic Quantum Beating between Electronic Excited States in a Heterodimer
(American Chemical Society, 2020-04)
Energy transfer in multichromophoric molecules can be affected by coherences that are induced by the electronic and vibrational couplings between chromophore units. Coherent electron-vibrational dynamics can persist at the ...