128 citations · 361 across the 9 of their papers we have counts for
9 papers
Activating the Basal Plane of 2D Transition Metal Dichalcogenides via High-Entropy Alloying
Mohammad Amin Akhound, Karsten Wedel Jacobsen, Kristian Sommer Thygesen
Two-dimensional (2D) materials, such as transition metal dichalcogenides (TMDCs) in the 2H or 1T crystal phases, are promising (electro)catalyst candidates due to their high surfac…
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Andreas Møgelhøj, André Kelkkanen, K. Thor Wikfeldt +7
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new e…
Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces
D. J. Mowbray, J. I. Martinez, F. Calle-Vallejo +4
The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 differe…
Electron transport in a Pt-CO-Pt nanocontact: First-principles calculations
M. Strange, K. S. Thygesen, K. W. Jacobsen
We have performed first-principles calculations for the mechanic and electric properties of pure Pt nano-contacts and a Pt contact with a single CO molecule adsorbed. For the pure…
Partly occupied Wannier functions: Construction and applications
K. S. Thygesen, L. B. Hansen, K. W. Jacobsen
We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclu…
Molecular transport calculations with Wannier functions
K. S. Thygesen, K. W. Jacobsen
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field descript…