Ultrafast X-ray scattering from molecules

Adam Kirrander, Kenichiro Saita, Dmitrii V. Shalashilin

Research output: Contribution to journalArticlepeer-review


We present a theoretical framework for the analysis of ultrafast X-ray scattering experiments using nonadiabatic quantum molecular dynamics simulations of photochemical dynamics. A detailed simulation of a pump–probe experiment in ethylene is used to examine the sensitivity of the scattering signal to simulation parameters. The results are robust with respect to the number of wavepackets included in the total expansion of the molecular wave function. Overall, the calculated scattering signals correlate closely with the dynamics of the molecule.
Original languageEnglish
Pages (from-to)957–967
Number of pages17
JournalJournal of Chemical Theory and Computation
Issue number3
Early online date30 Dec 2015
Publication statusPublished - Mar 2016


  • ultrafast x-ray scattering
  • quantum molecular dynamics
  • theory
  • imaging


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