24 citations · 84 across the 6 of their papers we have counts for
6 papers
On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis
Björn Kirchhoff, Elvar Örn Jónsson, Timo Jacob +1
The effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calc…
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations
Aleksei V. Ivanov, Yorick L. A. Schmerwitz, Gianluca Levi +1
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited elect…
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following
Yorick L. A. Schmerwitz, Gianluca Levi, Hannes Jónsson
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of th…
A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces and nanoparticles
Jan Kloppenburg, Livia B. Pártay, Hannes Jónsson +1
A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on DFT data computed for bulk, surfaces and nanostructured platinum,…
Stability of Hopfions in Bulk Magnets with Competing Exchange Interactions
Moritz Sallermann, Hannes Jónsson, Stefan Blügel
Magnetic hopfions are string-like three-dimensional topological solitons, characterised by the Hopf invariant. They serve as a fundamental prototype for three-dimensional magnetic…
Is the doped MoS2 basal plane an efficient hydrogen evolution catalyst? Calculations of voltage-dependent activation energy
Sander Ø. Hanslin, Hannes Jónsson, Jaakko Akola
Transition metal dichalcogenides are cheap and earth-abundant candidates for the replacement of precious metals as catalyst materials. Experimental measurements of the hydrogen evo…