3 papers
physics.chem-ph2025
Simulation of Pump-Push Molecular Dynamics in the Heptazine-H2O Complex
Sebastian V. Pios, Maxim F. Gelin, Wolfgang Domcke +1
Pump-push-probe spectroscopy was employed for the exploration of charge-separation processes in organic photovoltaic blends as well as for proton-coupled electron-transfer (PCET) r…
physics.chem-ph2025
Formally exact fluorescence spectroscopy simulations for mesoscale molecular aggregates with scaling
Tarun Gera, Alexia Hartzell, Lipeng Chen +2
We present a size-invariant (i.e., ) scaling algorithm for simulating fluorescence spectroscopy in large molecular aggregates. We combine the dyadic adaptive hierarchy of pure…
physics.chem-ph2024
Imaging the Photochemistry of the Hydrogen-Bonded Heptazine-Water Complex with Femtosecond Time-Resolved Spectroscopy: A Computational Study
Sebastian V. Pios, Maxim F. Gelin, Wolfgang Domcke +1
Graphitic carbon nitride (-CN) has attracted vast interest as a promising inexpensive metal-free photocatalyst for water splitting with solar photons. The heptazine (Hz) molecul…