Multicarrier dynamics play an essential role in quantum dot photophysics and
photochemistry, and they are primarily governed by nonradiative Auger processes. Auger …

Developed 25 years ago, Tully's fewest switches surface hopping (FSSH) has proven to be
the most popular approach for simulating quantum-classical dynamics in a broad variety of …

Solar cells and optoelectronic devices are exposed to heat that degrades performance.
Therefore, elucidating temperature-dependent charge carrier dynamics is essential for …

Low-cost solution-based synthesis of metal halide perovskites (MHPs) invariably introduces
defects in the system, which could form Shockley-Read-Hall (SRH) electron-hole …

Promising alternatives to three-dimensional perovskites, two-dimensional (2D) layered
metal halide perovskites have proven their potential in optoelectronic applications due to …

Advancing organohalide perovskite solar cells requires understanding of carrier dynamics.
Electron–hole recombination is a particularly important process because it constitutes a …

In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID
program, developed for the purpose of performing nonadiabatic molecular dynamics …

Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

Conspectus Rapid, far-from-equilibrium processes involving excitation of electronic,
vibrational, spin, photon, topological, and other degrees of freedom form the basis of modern …

Strain engineering is an attractive approach for tuning the local optoelectronic properties of
transition metal dichalcogenides (TMDs). While strain has been shown to affect the …