Today was summer REU student Andrew LaDuca’s last day. In a short 10 weeks, Andrew gained useful insights into the electrochemistry of an interesting class of organic molecules with hypothetical applications in water splitting and energy storage. Best wishes for your senior year at Grand Valley and future career!
Check out Dmitry’s new paper in JPCL, describing our new method for modeling nonadiabatic molecular dynamics in dense manifolds of electronic states. In short, it does not require full knowledge of the many electronic PESs involved in the dynamics, but does not suffer from well-known problems arising from the mean-field nature of Ehrenfest dynamics.
Check out Wei-Tao’s newest paper in JPC C, describing an AIMD study of nanoparticle models containing multiple dangling bond defects. We find that nuclear relaxation effectively uncouples neighboring defects, even at very short range, resulting in recombination dynamics that are nearly identical to those observed in isolated defects.