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physics.chem-ph2023★ 1 cited
Spin Coupling Effect on Geometry-Dependent X-ray Absorption of Diradicals
Scott M. Garner, Eric A. Haugen, Stephen R. Leone +1
We theoretically investigate the influence of diradical electron spin coupling on the time-resolved X-ray absorption spectra of the photochemical ring opening of furanone. We predi…
physics.chem-ph2020
A variational Monte Carlo approach for core excitations
Scott M. Garner, Eric Neuscamman
We present a systematically-improvable approach to core excitations in variational Monte Carlo. Building on recent work in excited-state-specific Monte Carlo, we show how a straigh…
physics.chem-ph2020
Core Excitations with Excited State Mean Field and Perturbation Theory
Scott M. Garner, Eric Neuscamman
We test the efficacy of excited state mean field theory and its excited-state-specific perturbation theory on the prediction of K-edge positions and X-ray peak separations. We find…