Transient-absorption spectroscopy of dendrimers nonadiabatic excited-state dynamics simulations.

The efficiency of light-harvesting and energy transfer in multi-chromophore ensembles underpins natural photosynthesis. Dendrimers are highly branched synthetic multi-chromophoric conjugated supra-molecules that mimic these natural processes. After photoexcitation, their repeated units participate in a number of intramolecular electronic energy relaxation and redistribution pathways that ultimately funnel to a sink.

Effective Phase Space Representation of the Quantum Dynamics of Vibrational Predissociation of the ArBr(B,ν =16···25) Complex.

We perform trajectory-based simulations of the vibrational predissociation of the ArBr(B,ν=16···25) van der Waals triatomic complex, constrained to the T-shape geometry. To this aim, we employ a 2-fold mapping of the quantum dynamics into classical-like dynamics in an extended phase space. The effective phase space comprises two distinct sets of degrees of freedom, namely a collection of coupled harmonic oscillators and an ensemble of quantum trajectories.

Exciton Spatial Dynamics and Self-Trapping in Carbon Nanocages.

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 shape and size. We perform a comparison of these properties for three sizes of strained conjugated [.

Photoexcited energy relaxation and vibronic couplings in π-conjugated carbon nanorings.

Conjugated carbon nanorings exhibit unique photophysical properties that, combined with their tunable sizes and conformations, make them suitable for a variety of practical applications. These properties are intimately associated to their strained, bent and sterically hindered cyclic structures. Herein we perform a comparative analysis of the photoinduced dynamics in carbon nanorings composed of nine phenyl units([9]CPP) and nine naphthyl units ([9]CN) respectively.

Wavepacket golden rule treatment of interparticle Coulombic decay in paired quantum dots.

The interparticle Coulombic decay process in paired quantum dots is studied by electron dynamics calculations. We consider a pair of Coulomb-coupled one-electron charged gallium arsenide quantum dots embedded in a nanowire. The two-electron decay process is approximately described by a single active electron model.