Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis

Acheson, Kyle; Kirrander, Adam

doi:10.1021/acs.jctc.2c01113

Title: Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis

Journal Article · 02 May 2023 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.2c01113 · OSTI ID:1972237

Acheson, Kyle ^[1];

^[2]

University of Edinburgh (United Kingdom)
University of Oxford (United Kingdom)

An inversion method for time-resolved data from ultrafast experiments is introduced, based on forward-optimization in a trajectory basis. The method is applied to experimental data from X-ray scattering of the photochemical ring-opening reaction of 1,3-cyclohexadiene and electron diffraction of the photodissociation of CS₂. In each case, inversion yields a model that reproduces the experimental data, identifies the main dynamic motifs, and agrees with independent experimental observations. Notably, the method explicitly accounts for continuity constraints and is robust even for noisy data.

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Research Organization:: Univ. of Oxford (United Kingdom)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE

Grant/Contract Number:: SC0020276

OSTI ID:: 1972237

Alternate ID(s):: OSTI ID: 1974724

Journal Information:: Journal of Chemical Theory and Computation, Vol. 19, Issue 10; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Computational chemistry
Optimization
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Title: Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis

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