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We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
Doping impurity atoms is a strategy commonly used to tune the functionality of materials including catalysts, semiconductors, and quantum emitters. The location of dopants and their interaction with surrounding atoms could significantly…
While there has been significant progress in evaluating and comparing different representations for learning on protein data, the role of surface-based learning approaches remains not well-understood. In particular, there is a lack of…
Atom probe tomography (APT) is often quoted to provide "atomic-scale" analysis of materials in three dimensions. Despite efforts to quantify APT's spatial resolution, misunderstanding remain regarding its true spatial performance. If the…
Three-dimensional mapping of surface structures is important in a wide range of biological, technological, healthcare and research applications, including taxonomy, microfluidics and fabrication. Neutral helium atom beams have been…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
Single atomic sites often determine the functionality and performance of materials, such as catalysts, semi-conductors or enzymes. Computing and understanding the properties of such sites is therefore a crucial component of the rational…
As the development of atom scale devices transitions from novel, proof-of-concept demonstrations to state-of-the-art commercial applications, automated assembly of such devices must be implemented. Here we present an automation method for…
Hyperspectral neutron tomography is an effective method for analyzing crystalline material samples with complex compositions in a non-destructive manner. Since the counts in the hyperspectral neutron radiographs directly depend on the…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
While phonons and their related properties have been studied comprehensively in bulk materials, a thorough understanding of surface phonons for nanoscale objects remains elusive. Infra-red imaging methods with photons or electrons exist,…
There has been an increasing interest in atom probe tomography (APT) to characterise hydrated and biological materials. A major benefit of APT compared to microscopy techniques more commonly used in biology is its combination of outstanding…
Capping ligands are crucial to synthesize colloidal nanoparticles with novel functional properties. However, the interaction between capping ligands and their interaction with the crystallographic surfaces of nanoparticles during colloidal…
Correlating 3D arrangements of atoms and defects with material properties and functionality forms the core of several scientific disciplines. Here, we determined the 3D coordinates of 6,569 iron and 16,627 platinum atoms in a model…
The recent and older level shifts and widths in pbar atoms are analyzed. The results are fitted by an antiproton-nucleus optical potential with two basic complex strength parameters. These parameters are related to average S and P wave…
Tailoring nanoparticles composition and morphology is of particular interest for improving their performance for catalysis. A challenge of this approach is that the nanoparticles optimized initial structure often changes during use.…
The formation of a 3D network composed of free standing and interconnected Pt nanowires is achieved by a two-step method, consisting of conformal deposition of Pt by atomic layer deposition (ALD) on a forest of carbon nanotubes and…
The use of polymer nanocomposites as gas barrier materials has seen increasing interest, including applications involving hydrogen transport and storage. Better understanding of gas transport through those polymeric systems requires 3D…
Atom-probe tomography (APT) facilitates nano- and atomic-scale characterization and analysis of microstructural features. Specifically, APT is well suited to study the interfacial properties of granular or heterophase systems.…