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Chemistry in Action: Making Molecular Movies with Ultrafast Electron Diffraction and Data Science

Part of the book series: Springer Theses ((Springer Theses))

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Abstract

Throughout the works in this thesis, UED was demonstrated to be a powerful technique to elucidate the photoinduced structural dynamics of moderately sized organic molecules with femtosecond time resolution and atomic spatial resolution. However, there are limits of interpretation to these molecular movies since the atomic motions were refined using structure models that are based on crystal structures measured or calculated previously.

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Notes

  1. 1.

    ADT and RED are electron-diffraction equivalents of the precession and rotation XRD techniques already in common usage (see Refs. [59, 565] and [10, 11] respectively).

  2. 2.

    Freyer et al. have reported femtosecond XRD results using the Arndt-Wonacott geometry in reflection mode [166].

  3. 3.

    See Ref. [419] and the references therein.

  4. 4.

    can be assumed to be sparse since it represents quantities—e.g. electron density or electrostatic potential—that are highly localized at the atomic positions of the crystal structure.

  5. 5.

    The continuous wavelet transform is calculated using the cwt function in MATLAB R2017b where the wavelet is chosen to be the default ‘Morse’ wavelet [325, 403], named for American physicist Philip M. Morse (1903–1985) who first derived it as the solution to the Schrödinger wave equation with his eponymous potential energy function [379].

  6. 6.

    See Refs. [47, 84] and the references therein.

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  1. University of Toronto, Toronto, ON, Canada

    Lai Chung Liu

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Liu, L.C. (2020). Future Work. In: Chemistry in Action: Making Molecular Movies with Ultrafast Electron Diffraction and Data Science. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-030-54851-3_6

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