2.4k citations · 5k across the 28 of their papers we have counts for
27 papers
Intra-Atomic and Local Exchange Fields in the Van der Waals Magnet CrI3
Anirudha Ghosh, H. Johan M. Jonsson, D. J. Mukkattukavil +14
We report on a combined experimental and theoretical study on CrI3 single crystals by employing the polarization dependence of resonant inelastic X-ray scattering (RIXS). Our inves…
Lifetime of skyrmions in discrete systems with infinitesimal lattice constant
M. N. Potkina, I. S. Lobanov, H. Jónsson +1
Topological protection of chiral magnetic structures is investigated by taking a two-dimensional magnetic skyrmion as an example. The skyrmion lifetime is calculated based on harmo…
Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen Doped Graphene
Björn Kirchhoff, Aleksei Ivanov, Egill Skúlason +3
Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt…
Mn Dimer can be Described Accurately with Density Functional Calculations when Self-interaction Correction is Applied
Aleksei V. Ivanov, Tushar K. Ghosh, Elvar Ö. Jónsson +1
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are o…
Variational density functional calculations of excited states via direct optimization
Gianluca Levi, Aleksei V. Ivanov, Hannes Jónsson
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedur…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…