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The sensitive dependence of monolayer materials on their environment often gives rise to unexpected properties. It was recently demonstrated that monolayer FeSe on a SrTiO$_3$ substrate exhibits a much higher superconducting critical…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
We investigate the excitonic species in WS$_{2}$ monolayers transferred onto III-V semiconductor substrates with different surface treatments. When the III-V substrates were covered with amorphous native oxides, negatively charged excitons…
We present the first experiments of dissolution-driven convection of carbon dioxide (CO$_2$) in a confined brine-saturated porous medium at high pressures. We designed a novel Hele-Shaw cell that allows for both visual and quantitative…
Van der Waals (vdW) crystals are prone to twisting, sliding, and buckling due to inherently weak interlayer interactions. While thickness-controlled vdW structures have attracted considerable attention as ultrathin semiconducting channels,…
The liquid metal-liquid silicate partitioning of molybdenum and tungsten during core formation must be well-constrained in order to understand the evolution of Earth and other planetary bodies, in particular because the Hf-W isotopic system…
Optical microscopy and multi-particle tracking are used to investigate the spatially correlated motion of weakly charged silica spheres at an air-water interface for different area fraction $n$ occupied by the particles. When the area…
Cuprous oxide (Cu2O) films from 25 nm to 1500 nm were electrodeposited on n-Si(100) and Ni/n-Si(100) substrates from aqueous solution at room temperature. X-ray diffraction and transmission electron microscopy imaging show that the Cu2O…
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the…
Multiferroic van der Waals (vdW) heterostrucutres offers an exciting route towards novel nanoelectronics and spintronics device technology. Here we investigate the electronic and transport properties of multiferroic vdW heterostructure…
The discovery of two dimensional Van der Waals materials has opened up several possibilities for designing novel devices. Yet a more promising way of designing exotic heterostutures with improved physical properties is to grow a monolayer…
Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecular product channels for the decomposition dynamics of the…
We have studied the vibrational properties of CO adsorbed on platinum and platinum-ruthenium surfaces using density-functional perturbation theory within the Perdew-Burke-Ernzerhof generalized-gradient approximation. The calculated C-O…
Anti-icing coatings are intended to prevent ice formation on surfaces, minimising the risk of surface-related damage and also reducing ice-related hazards in society. $\mathrm{CeO}_{2}$ coatings are robust, hydrophobic, and transmit light,…
We have examined the electronic structure evolution in transition metal dichalcogenides MX$_2$, where M=Mo,W and X=S,Se and Te. These are generally referred to as van der Waals heterostructures on the one hand, yet one has band gap changes…
Light-matter interactions lie at the heart of our exploration of exoplanetary atmospheres. Interpreting data obtained by remote sensing is enabled by meticulous, time- and resource-consuming work aiming at deepening our understanding of…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend…
Using molecular manipulation in a cryogenic scanning tunneling microscope, the structure and rearrangement of sexiphenyl molecules at the buried interface of the organic film with the Cu(110) substrate surface have been revealed. It is…