542 citations · 3.8k across the 84 of their papers we have counts for
84 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…
Ferroelectric Antiferromagnetic Quantum Anomalous Hall Insulator in TwoDimensional van der Waals Materials
Yan Liang, Fulu Zheng, Thomas Frauenheim +1
Ferroelectricity, anti-ferromagnetism (AFM) and quantum anomalous Hall effect (QAHE) are three fundamental phenomena in the field of condensed matter physics, which could enable th…
Hybrid functionals for periodic systems in the density functional tight-binding method
Tammo van der Heide, Bálint Aradi, Ben Hourahine +2
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general asymptot…
Plasmonic Resonant Intercluster Coulombic Decay
Rasheed Shaik, Hari R. Varma, Mohamed El-Amine Madjet +3
Light-induced energy confinement in nanoclusters via plasmon excitations influences applications in nanophotonics, photocatalysis, and the design of controlled slow electron source…
Molecular Dynamics Study of Plasmon-Mediated Chemical Transformations
Xiaoyan Wu, Tammo van der Heide, Thomas Frauenheim +3
Heterogeneous catalysis of adsorbates on metallic surfaces mediated by plasmon has potential high photoelectric conversion efficiency and controllable reaction selectivity. Theoret…
Stability of subnanometer MoS wires under realistic environment
Dominike A. P. de Deus, Daniel F. Souza, Andreia L. da Rosa +2
We carried out first-principles density functional theory calculations of hydrogen and oxygen adsorption and diffusion on subnanometer MoS nanowires. The nanowires are robust again…