12 citations · 12 across the 12 of their papers we have counts for
13 papers · 1 filter
Ab Initio Simulation of Femtosecond Time-Resolved Multi-Pulse Spectroscopies applied to the HeptazineHO Complex
Sebastian V. Pios, Maxim F. Gelin, Wolfgang Domcke +1
In multi-dimensional time-resolved spectroscopic experiments, multiple (more than two) short laser pulses with variable pulse delay times are employed for the time-resolved explora…
WaveMixings.jl: a Julia package for performing on-the-fly time-resolved nonlinear electronic spectra from quasi-classical trajectories
Luis Vasquez, Sebastian Pios, Lipeng Chen +3
We present an efficient numerical implementation of the quasi-classical doorway-window approximation, specifically designed for on-the-fly simulations of time-resolved nonlinear sp…
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…
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…
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…
Tracking the Electron Density Changes in Excited States -- A Computational Study on Pyrazine
Sebastian V. Pios, Jiaji Zhang, Maxim F. Gelin +2
The development of X-ray free-electron lasers (XFELs) has enabled ultrafast X-ray diffraction (XRD) experiments, which are capable of resolving electronic/vibrational transitions a…