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Bohui Wan

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Open access Aug 2026

Role of Nuclear Motion in the Ultrafast Relaxation Dynamics of Inner-Shell Vacancies in Hydrated Pyrrole

We employ real-space, real-time time-dependent density functional theory combined with Ehrenfest dynamics to investigate ultrafast intermolecular relaxation following inner-valence ionization in hydrated pyrrole. By treating nuclear and electronic dynamics on an equal footing, this approach captures their strong coupli...

Ke-Dong Wang, Bohui Wan, Cody L. Covington et al. · 0 citations

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