1.1k citations · 2.4k across the 20 of their papers we have counts for
20 papers
Room temperature structure and energetics of water-hydroxyl layers on Pt(111)
August E. G. Mikkelsen, Henrik H. Kristoffersen, Jakob Schiøtz +3
The interactions between water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a ro…
A deep learning approach to identify local structures in atomic-resolution transmission electron microscopy images
Jacob Madsen, Pei Liu, Jens Kling +4
Recording atomic-resolution transmission electron microscopy (TEM) images is becoming increasingly routine. A new bottleneck is then analyzing this information, which often involve…
Rich Ground State Chemical Ordering in Nanoparticles: Exact Solution of a Model for Ag-Au Clusters
Peter Mahler Larsen, Karsten Wedel Jacobsen, Jakob Schiøtz
We show that nanoparticles can have very rich ground state chemical order. This is illustrated by determining the chemical ordering of Ag-Au 309-atom Mackay icosahedral nanoparticl…
Robust Structural Identification via Polyhedral Template Matching
Peter Mahler Larsen, Søren Schmidt, Jakob Schiøtz
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many exist…
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…
Memory effects in non-adiabatic molecular dynamics at metal surfaces
Thomas Olsen, Jakob Schiøtz
We study the effect of temporal correlation in a Langevin equation describing non-adiabatic dynamics at metal surfaces. For a harmonic oscillator the Langevin equation preserves th…