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Colloids dispersed in nematic liquid crystals form topological composites in which colloid-associated defects mediate interactions while adhering to fundamental topological constraints. Better realising the promise of such materials…
Faceted interfaces are a key feature in self-resembling morphologies of many microstructures generated from solid state phase transformations. Interpretations, predictions and simulations of the faceted morphologies remain a challenge,…
Understanding the cavity formation and cavity growth mechanisms in solids has fundamental and applied importance for the correct determination of their exploitation capabilities and mechanical characteristics. In this work, we present the…
Bulk metallic glasses (BMGs) are amorphous alloys with desirable mechanical properties and processing capabilities. To date, the design of new BMGs has largely employed empirical rules and trial-and-error experimental approaches. Ab initio…
Crystallization often proceeds through successive stages that lead to a gradual increase in organization. Using molecular simulation, we determine the nucleation pathway for solid solutions of copper and gold. We identify a new nucleation…
The way metal interfaces evolve during frictional sliding, and how that evolution can be externally influenced under external drivers are important questions, hard to investigate experimentally because the contacts themselves are generally…
Using an updated simulation tool, we examine molecular junctions comprised of benzene-1,4-dithiolate bonded between gold nanotips, focusing on the importance of environmental factors and inter-electrode distance on the formation and…
The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry,…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation…
We apply high-throughput DFT calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to extract physically meaningful correlations between the adsorption-induced work function modifications and the…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal…
Harnessing the optical properties of noble metals down to the nanometer-scale is a key step towards fast and low-dissipative information processing. At the 10-nm length scale, metal crystallinity and patterning as well as probing of surface…
The conversion of $\mathrm{CO_2}$ to value-added compounds is an important part of the effort to store and reuse atmospheric $\mathrm{CO_2}$ emissions. Here we focus on $\mathrm{CO_2}$ hydrogenation over so-called inverse catalysts:…
Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…
Although physisorption is a widely occurring mechanism of bonding at the organic/metal interface, contradictory interpretations of this phenomenon are often reported. Photoemission and X-ray absorption spectroscopy investigations of…
Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches…
We use molecular simulation to calculate the nucleation free energy barrier for the freezing of a 456 atom gold cluster over a range of temperatures. The results show that the embryo of the solid cluster grows at the vapor-surface interface…
Star cluster formation in giant molecular clouds involves the local collapse of the cloud into small gas-rich subclusters, which can then subsequently collide and merge to build up the final star cluster(s). In this paper, we simulate…