Ross E. Larsen

TL;DR: In this paper, the stability of poly(3-hexylthiophene) and [6,6]-phenyl C61-butyric acid methyl ester (PCBM) is studied for 1000 + h under inert conditions.

TL;DR: Simulation of the electronic structure and dynamics of the hydrated electron using a rigorously derived pseudopotential to treat the electron-water interaction resulted in a hydrated electrons that did not reside in a cavity but instead occupied a ~1-nanometer-diameter region of enhanced water density.

TL;DR: This paper starts from the density matrix of the total system and uses the frozen Gaussian approximation for the nuclear wave function to derive a nuclear-induced decoherence rate for the electronic degrees of freedom, which is then used as the basis for a new nonadiabatic MQC molecular-dynamics algorithm, which they call mean-field dynamics with stochasticDecoherence (MF-SD).

TL;DR: It is shown that message-passing neural networks trained with and without 3D structural information for these molecules achieve similar accuracy, comparable to state-of-the-art methods on existing benchmark datasets, and learned molecular representations can be leveraged to reduce the training data required to transfer predictions to a new density functional theory functional.

TL;DR: This paper finds that for three MQC methods that use Tully's fewest-switches criterion to determine surface hopping probabilities, the excited-state lifetime of the electron is the same, and describes in detail how a new nonadiabatic algorithm, mean-field dynamics with stochastic decoherence (MF-SD), is to be implemented for condensed-phase problems, and the resulting implications for hydrated-electron relaxation dynamics.