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physics.atm-clus2023
Ultrafast nonadiabatic electron dynamics in photoexcited C60: A comparative study among DFT exchange-correlation functionals
Esam Ali, Mohamed El-Amine Madjet, Ruma De +2
The non-radiative electron-relaxation dynamics in C molecule is studied after selective initial photoexcitations. The methodology includes nonadibabtic molecular simulation…
physics.atm-clus2021★ 2 cited
Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60
Ruma De, Esam Ali, Steven T. Manson +1
Inter-Coulombic decay (ICD) resonances in the photoionization of Cl@C60 endofullerene molecule are calculated using a perturbative density functional theory (DFT) method. This is t…