The coupled interactions among the fundamental carriers of charge, heat, and
electromagnetic fields at interfaces and boundaries give rise to energetic processes that …

Surface plasmons respond strongly to electric fields and generate energetic (hot) charge
carriers that can be used in optoelectronic devices. However, utilization of hot carriers has to …

Quantum confinement can dramatically slow down electron-phonon relaxation in
nanoclusters. Known as the phonon bottleneck, the effect remains elusive. Using a state-of …

Photoexcitation of the plasmon band in metallic nanoparticles adsorbed on a TiO2 surface
initiates many important photovoltaic and photocatalytic processes. The traditional view on …

The implementation of fewest-switches surface-hopping (FSSH) within time-dependent
Kohn–Sham (TDKS) theory [Phys. Rev. Lett. 95, 163001 (2005)] has allowed us to study …

Decoherence plays an important role in nonadiabatic (NA) molecular dynamics (MD)
simulations because it provides a physical mechanism for trajectory hopping and can alter …

We explore the potential of nanocrystals (a term used equivalently to nanoparticles) as
building blocks for nanomaterials, and the current advances and open challenges for …

Using nonadiabatic molecular dynamics simulations combined with time-domain density
functional theory, we show that electron injection from gold nanorods into MoS 2 by the …

The review describes recent research into the nonequilibrium phenomena in nanoscale
materials, with focus on charge separation and recombination, that form the basis for …

To achieve a high photon-to-charge conversion efficiency, the electron–hole pair generated
by photon absorption in organic photovoltaic systems must overcome the Coulomb …