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- W2209668876 abstract "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." @default.
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- W2209668876 date "2016-02-10" @default.
- W2209668876 modified "2023-10-04" @default.
- W2209668876 title "Ultrafast X-ray Scattering from Molecules" @default.
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- W2209668876 doi "https://doi.org/10.1021/acs.jctc.5b01042" @default.
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