14 citations · 22 across the 5 of their papers we have counts for
5 papers
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…
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…
Electron vacancy-level dependent hybrid photoionization of F-@C60+ molecule
Esam Ali, Taylor O'Brien, Andrew Dennis +3
Our previous studies [J. Phys. B 53, 125101 (2020); Euro. Phys. J. D 74, 191 (2020)] have predicted that the atom-fullerene hybrid photoionization properties for X = Cl, Br and I e…
Ultrafast transfer and transient entrapment of photoexcited Mg electron in Mg@C60
Mohamed El-Amine Madjet, Esam Ali, Marcelo Carignano +2
Electron relaxation is studied in endofullerene Mg@C60, after an initial localized photoexcitation in Mg, by nonadiabtic molecular dynamics simulations. To ensure reliability, two…
A density functional theory based comparative study of hybrid photoemissions from Cl@C60, Br@C60 and I@C60
Dakota Shields, Ruma De, Esam Ali +3
Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the…