542 citations · 3.8k across the 84 of their papers we have counts for
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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…
Ultrafast optically induced magnetic state transition in 2D antiferromagnets
Shuo Li, Junjie He, Thomas Frauenheim
Manipulating spin in antiferromagnetic (AFM) materials has great potential in AFM opto-spintronics. Laser pulses can induce a transient ferromagnetic (FM) state in AFM metallic sys…
Magnetoelastic Coupling in Hole-doped Two-dimensional \b{eta}-PbO
Yan Liang, Xingshuai Lv, Thomas Frauenheim
The realization of intertwined ferroelasticity and ferromagnetism in two-dimensional (2D) lattices is of great interest for broad nanoscale applications, but still remains a remark…
Using DFTB to Model Photocatalytic Anatase-Rutile TiO Nanocrystalline Interfaces and their Band Alignment
Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon +4
Band alignment effects of anatase and rutile nanocrystals in TiO powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While…
Ultralow thermal conductivity in two-dimensional MoO
Zhen Tong, Traian Dumitrică, Thomas Frauenheim
Monolayer molybdenum trioxide (MoO) is an emerging two-dimensional (2D) material with high electrical conductivity. Using first-principles calculations and a Boltzmann transpor…
Water reactions on reconstructed rutile TiO: a DFT / DFTB approach
Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi +3
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics.…