The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

Conspectus Colloidal quantum dots (QDs) are near-ideal nanomaterials for energy
conversion and lighting technologies. However, their photophysics exhibits supreme …

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 …

In this work, we investigate the ability of different quasiclassical mapping Hamiltonian
methods to simulate the dynamics of electronic transitions through conical intersections. The …

We apply multireference electronic structure calculations to demonstrate the presence of
conical intersections between the ground and the first excited electronic states of three …

Nonradiative decay occurring at lattice defect sites may constitute an essential pathway for
luminescence quenching in lanthanide-doped upconversion nanomaterials. Considerable …

The nonequilibrium Fermi's golden rule describes the transition between a photoexcited
bright donor electronic state and a dark acceptor electronic state, when the nuclear degrees …

Defects at the surface of semiconductor quantum dots (QDs) give rise to electronic states
within the gap, which are detrimental to charge transport properties of QD devices. We …

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

Conical intersections are well known to introduce nonradiative decay pathways in
molecules, but have only recently been implicated in nonradiative recombination processes …