Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

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

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

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

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

Photoinduced nonequilibrium processes in nanoscale materials play key roles in
photovoltaic and photocatalytic applications. This review summarizes recent theoretical …

The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …

Photocatalytic water splitting to spontaneously produce H2 and O2 is a long-standing goal in
solar energy conversion, presenting a significant challenge without using sacrificial electron …

All-inorganic perovskites are promising candidates for solar energy and optoelectronic
applications, despite their polycrystalline nature with a large density of grain boundaries …

Van der Waals heterojunctions of two-dimensional transition-metal dichalcogenides are
intensely investigated for multiple optoelectronics applications. Strong and adjustable …