Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …

Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

Due to the subtle interplay of site-to-site electronic couplings, exciton delocalization,
nonadiabatic effects, and vibronic couplings, quantum dynamical studies are needed to …

The ultrafast formation of charge transfer excitons (CTXs) in regioregular poly (3-hexyl
thiophene)(rrP3HT) domains is elucidated by electronic structure and quantum dynamical …

We report on quantum dynamical simulations of exciton diffusion in an oligo (para-
phenylene vinylene) chain segment with 20 repeat units (OPV-20) at finite temperature …

We introduce a first-principles model of the 12-mer poly-3-hexyltiophene (P3HT) polymer
system in the realistic description of an organic photovoltaic blend environment. We …

Using an innovative quantum mechanical method for an open quantum system, we observe
in real time and space the generation, migration, and dissociation of electron-hole pairs …

We report on quantum dynamical simulations of inter-chain exciton transport in a model of
regioregular poly (3-hexylthiophene), rr-P3HT, at finite temperature using the Multi-Layer …

Modern, nonlinear, time-resolved spectroscopic techniques have opened new doors for
investigating the intriguing but complex world of photoinduced ultrafast out-of-equilibrium …

High-dimensional multiconfigurational quantum dynamics simulations are carried out at
finite temperature to simulate exciton diffusion on an oligothiophene chain, representative of …