31 citations · 31 across the 9 of their papers we have counts for
6 papers · 1 filter
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…
On-the-Fly Simulation of Two-Dimensional Fluorescence-Excitation Spectra
Sebastian V. Pios, Maxim F. Gelin, Luis Vasquez +2
Two-dimensional (2D) fluorescence-excitation (2D-FLEX) spectroscopy is a recently proposed nonlinear femtosecond technique for the detection of photoinduced dynamics. The method re…
MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods
Lina Zhang, Sebastian V. Pios, Mikołaj Martyka +7
We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev (LZBL) algorithm. The dynami…
Accelerating molecular vibrational spectra simulations with a physically informed deep learning model
Yuzhuo Chen, Sebastian V. Pios, Maxim F. Gelin +1
In recent years, machine learning (ML) surrogate models have emerged as an indispensable tool to accelerate simulations of physical and chemical processes. However, there is still…
AI-enhanced on-the-fly simulation of nonlinear time-resolved spectra
Sebastian V. Pios, Maxim F. Gelin, Arif Ullah +2
Time-resolved spectroscopy is an important tool for unraveling the minute details of structural changes of molecules of biological and technological significance. The nonlinear fem…