Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an
important role in optoelectronics and solar energy conversion. Yet it is challenging to …

Although much effort has been devoted to improving photoelectrochemical water splitting of
hematite (α-Fe2O3) due to its high theoretical solar-to-hydrogen conversion efficiency of …

Photoelectrochemical (PEC) water splitting that functions in pH-neutral electrolyte attracts
increasing attention to energy demand sustainability. Here, we propose a strategy to in situ …

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

This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …

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

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

Driven by growing concerns for environmental and energy issues, interest in semiconductor-
based heterogeneous photocatalysis has increased considerably over the last decades …

As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …