This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

Silicon nanoparticles (SiNPs) can be challenging to prepare with defined size, crystallinity,
composition, and surface chemistry. As is the case for any nanomaterial, controlling these …

The complete active space self-consistent field (CASSCF) method has seen broad adoption
due to its ability to describe the electronic structure of both the ground and excited states of …

Silicon nanoparticles (SiNPs) are biologically compatible, metal-free quantum dots that
exhibit size and surface tailorable photoluminescence. The nanostructure of these materials …

Silicon quantum dots with indirect bandgap photoluminescence are promising luminophores
for large-area luminescent solar concentrators (LSCs). However, if commercially viable …

As non-toxic, elementally abundant, and low-cost luminophores, silicon quantum dots (Si
QDs) suit a wide variety of applications, from luminescent devices, such as solar …

Recent two-dimensional electronic spectroscopy experiments [Tilluck et al. J. Phys. Chem.
Lett. 2021, 12 (39), 9677− 9683] indicate the creation of coherent vibronic wavepackets in …

Silicon quantum dots are attractive materials for luminescent devices and bioimaging
applications. For these light-emitting applications, higher photoluminescence efficiency is …

We develop a new express methodology for modeling excited-state dynamics occurring in
dense manifolds of electronic states in atomistic systems. The approach leverages a …

Defects are known to introduce pathways for the nonradiative recombination of electronic
excitations in semiconductors, but implicating a specific defect as a nonradiative center …