The simulation of nonadiabatic dynamics in extended molecular systems involving hundreds of atoms and large densities of states is particularly challenging. Nonadiabatic coupling terms (NACTs) represent a significant ...

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 ...

Within the fewest switches surface hopping (FSSH) formulation, a swarm of independent trajectories is propagated and the equations of motion for the quantum coefficients are evolved coherently along each independent nuclear ...

Light-harvesting and intramolecular energy funneling are fundamental processes in natural photosynthesis. A comprehensive knowledge of the main structural, dynamic, and optical properties that regulate the efficiency of ...

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 ...

The first chapter revises the most relevant aspects of phenylene vinylene (PV) systems applied to photocatalysis. Despite the photochemical applications of these conjugated systems that have been widely described and involve ...