most citedAccurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

48 citations · 49 across the 2 of their papers we have counts for

collaborators

2 papers

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★ 48 cited

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

Diptarka Hait, Eric A. Haugen, Zheyue Yang +3

State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on…