Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials
MX Tiefenbacher, B Bachmair, CG Chen… - arXiv preprint arXiv …, 2025 - arxiv.org
Excited-state nonadiabatic simulations with quantum mechanics/molecular mechanics
(QM/MM) are essential to understand photoinduced processes in explicit environments …
(QM/MM) are essential to understand photoinduced processes in explicit environments …
Assessing the dynamics of hemithioindigo-based photoswitches using multi-state molecular mechanics
We outline a multi-state molecular mechanics model for describing hemithioindigo-based
photoswitches in the ground and excited (S1) states, respectively. While retaining near …
photoswitches in the ground and excited (S1) states, respectively. While retaining near …
Ultrafast Solvent Migration in an Iron Complex Revealed by Nonadiabatic Dynamics Simulations
The response of a solvation shell to molecular solute photoexcitation is an ubiquitous
phenomenon of great relevance in chemistry. This response can occur within just few tens of …
phenomenon of great relevance in chemistry. This response can occur within just few tens of …