Research

THEORETICAL X-RAY SCIENCE

o A. Ultrafast nonlinear X-ray Spectroscopy

We design and simulate new ultrafast nonlinear x-ray signals (transient absorption, stimulated Raman, four-wave mixing) which has been enabled or will be enabled in X-ray free-electron laser resources. Our focus is small gas phase molecules and we pay special interest in photo-induced chemical reactions.

o B. X-ray Spectroscopy of Large systems

Our focus is to provide accurate theoretical reference XPS and XAS spectra for large systems, including 2D materials, complex crystals, and large biomolecules. We try to balance the efficiency and accuracy by including dominant factors (intermolecular hydrogen bonds, stacking effect, solvent effect) to reflect the real chemistry.

o C. Vibrationally-resolved high-resolution X-ray Spectroscopy