Rapid advances in X-ray free-electron laser facilities are producing X-ray absorption spectra (XAS) with unprecedented detail, creating a pressing need for theoretical methods that are both accurate and computationally efficient to interpret subtle spectral features. In this study, we benchmark two cost-effective ele...
Marc Alías-Rodríguez, F. Montorsi, Woo-Sik Park et al.· Journal of Chemical Theory a...· 0 citations
The photostability of DNA nucleobases relies on ultrafast nonradiative relaxation following ultraviolet excitation. In thymine, the competition between internal conversion (IC) and intersystem crossing (ISC) determines the balance between ultrafast energy dissipation and potentially long-lived photochemistry. However,...
Xiao-Jun Wang, Woo-Sik Park, D. Mayer et al.· 0 citations
A balanced and efficient description of excited states is essential for accurately capturing ultrafast relaxation processes. In this context, the recently developed mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has demonstrated strong performance. However, its broader applicability to...
Mohsen Mazaherifar, Woo-Sik Park, Simone Bonfrate et al.· Faraday discussions· 0 citations
Understanding the excited-state dynamics of nucleobases in aqueous environments is essential for elucidating the mechanisms underlying DNA and RNA photostability. While puckered uracil structures have been theoretically predicted and observed in the gas phase following UV excitation, their behavior in solution remains...
Simone Bonfrate, Woo-Sik Park, Mohsen Mazaherifar et al.· Journal of Chemical Theory a...· 0 citations
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