Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …
computational theoretical approaches in quantum chemistry tailored to investigate the time …
Understanding the surface hop** view of electronic transitions and decoherence
We present a current, up-to-date review of the surface hop** methodology for solving
nonadiabatic problems, 25 years after Tully published the fewest switches surface hop** …
nonadiabatic problems, 25 years after Tully published the fewest switches surface hop** …
Nonradiative charge-carrier recombination in transition-metal dichalcogenide (TMD)
monolayers severely limits their use in solar energy conversion technologies. Because …
monolayers severely limits their use in solar energy conversion technologies. Because …
Mean-field molecular dynamics with surface hop**
Many gas phase and most of the liquid phase systems considered by chemists remain too
complex to be treated fully quantum mechanically. To study the evolution of such systems …
complex to be treated fully quantum mechanically. To study the evolution of such systems …
Does the hydrated electron occupy a cavity?
Since the discovery of the hydrated electron more than 40 years ago, a general consensus
has emerged that the hydrated electron occupies a quasispherical cavity in liquid water. We …
has emerged that the hydrated electron occupies a quasispherical cavity in liquid water. We …