Publications by authors named "Renxuan Peng"
J Chem Theory Comput
January 2025
Article Synopsis
- Advanced techniques like high harmonic generation and X-ray free-electron lasers have enabled the study of ultrafast electron and spin dynamics on extremely short timescales.
- The authors propose using magnetic X-ray scattering (MXS) to measure molecular spin-state dynamics and outline a protocol for simulating MXS patterns using multiconfigurational quantum chemistry.
- The method is validated through simulations of spin-flip dynamics in the TiCl molecule, showcasing MXS's ability to detect real-time spin-state changes and infer spatial characteristics of spin density from diffraction patterns.
