4 papers
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…
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…