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Author

Simone Bonfrate

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2 papers indexed here

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Open access Sep 2026

Modular integration of MRSF-TDDFT, NAMD, and QM/MM for excited-state dynamics on the OpenQP platform.

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. · 0 citations
Open access Aug 2026

Nonadiabatic Dynamics of Uracil in Aqueous Solution from QM/MM in Periodic Boundary Conditions Combined with Mixed-Reference Spin-Flip TDDFT.

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. · 0 citations

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