193 citations · 1.2k across the 22 of their papers we have counts for
9 papers · 1 filter
Machine learning based approach for solving atomic structures of nanomaterials combining pair distribution functions with density functional theory
Magnus Kløve, Sanna Sommer, Bo B. Iversen +2
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis…
Atomistic Structure Learning Algorithm with surrogate energy model relaxation
Henrik Lund Mortensen, Søren Ager Meldgaard, Malthe Kjær Bisbo +2
The recently proposed Atomistic Structure Learning Algorithm (ASLA) builds on neural network enabled image recognition and reinforcement learning. It enables fully autonomous struc…
Atomistic structure learning
Mathias S. Jørgensen, Henrik L. Mortensen, Søren A. Meldgaard +4
One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning a…
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…
Band gap engineering by Bi intercalation of graphene on Ir(111)
Jonas Warmuth, Albert Bruix, Matteo Michiardi +7
We report on the structural and electronic properties of a single bismuth layer intercalated underneath a graphene layer grown on an Ir(111) single crystal. Scanning tunneling micr…
In Situ Detection of Active Edge Sites in Single-Layer MoS Catalysts
Albert Bruix, Henrik G. Füchtbauer, Anders K. Tuxen +6
MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and hydrogen evolution, but unravelling their atomic-scale structure under catalytic working con…
High Crystallinity and Decoupling of Graphene on a Metal: Reduced Coulomb Screening and Tunable pn-Junctions
Søren Ulstrup, Mie Andersen, Marco Bianchi +4
High quality epitaxial graphene films can be applied as templates for tailoring graphene-substrate interfaces that allow for precise control of the charge carrier behavior in graph…
Steps on Rutile TiO2(110): Active Sites for Water and Methanol Dissociation
Umberto Martinez, Lasse B. Vilhelmsen, Henrik H. Kristoffersen +2
We present a detailed investigation of the structure and activity of extended defects namely monoatomic steps on (1x1)-TiO2(110). Specifically, the two most stable <001> and <1-11>…