193 citations · 579 across the 7 of their papers we have counts for
9 papers
Efficient Grand Canonical Global Optimization with On-the-fly-trained Machine-learning Interatomic Potentials
Jon Eunan Quinlivan Dominguez, Mads-Peter Verner Christiansen, Konstantin M. Neyman +2
The characterization of nanostructured materials under reactive environments is challenging due to the complexity of the structural motifs involved and their chemical transformatio…
Bayesian Neural Networks versus deep ensembles for uncertainty quantification in machine learning interatomic potentials
Riccardo Farris, Emanuele Telari, Nongnuch Artrith +2
Neural-network-based machine learning interatomic potentials have emerged as powerful tools for predicting atomic energies and forces, enabling accurate and efficient simulations i…
Spin structure of K valleys in single-layer WS on Au(111)
Philipp Eickholt, Charlotte Sanders, Maciej Dendzik +6
The spin structure of the valence and conduction bands at the and ' valleys of single-layer WS on Au(111) is determined by spin- and…
Size-dependent phase transitions in MoS2 nanoparticles controlled by a metal substrate
Albert Bruix, Jeppe Vang Lauritsen, Bjørk Hammer
Nanomaterials based on MoS2 are remarkably versatile; MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and the hydrogen evolution reaction, and t…
Contact-Induced Semiconductor-to-Metal Transition in Single-Layer WS
Maciej Dendzik, Albert Bruix, Matteo Michiardi +6
Low-resistance ohmic contacts are a challenge for electronic devices based on two-dimensional materials. We show that an atomically precise junction between a two-dimensional semic…
Crystalline and electronic structure of single-layer TaS
Charlotte E. Sanders, Maciej Dendzik, Arlette S. Ngankeu +7
Single-layer TaS is epitaxially grown on Au(111) substrates. The resulting two-dimensional crystals adopt the 1H polymorph. The electronic structure is determined by angle-reso…