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Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolved electron energy-loss spectroscopy to detect individual…
Self-assembly of colloidal nanocrystals (NCs) into superlattices (SLs) is an appealing strategy to design hierarchically organized materials with new functionalities. Mechanistic studies are still needed to uncover the design principles for…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…
LiDAR point-cloud segmentation is an important problem for many applications. For large-scale point cloud segmentation, the \textit{de facto} method is to project a 3D point cloud to get a 2D LiDAR image and use convolutions to process it.…
CoPt nanoparticle catalysts are integral to commercial fuel cells. Such systems are prohibitive to fully characterize with electronic structure calculations. Machine-learned potentials offer a scalable solution; however, such potentials are…
Alumina ultrathin films obtained by high temperature oxidation of a Ni$_3$Al (111) surface are a good template to grow regular arrays of metal clusters. Up to now two hexagonal organizations called 'dot' and 'network' structures have been…
Atomic configurations of two or three Pd substituents on the Au(111) surface are investigated using the first-principles pseudopotential plane wave approach. Pd atoms are found to form second neighborhoods on PdAu(111). The Pd-d band…
Proteins must fold quickly to acquire their biologically functional three-dimensional native structures. Hence, these are mainly stabilized by local contacts, while intricate topologies such as knots are rare. Here, we reveal the existence…
Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions between a limited number of recurring structural motifs…
The interpretation of ligand-target interactions at atomistic resolution is central to most efforts in computational drug discovery and optimization. However, the highly dynamic nature of protein targets, as well as possible induced fit…
Helium Ion Microscopy is known for its surface sensitivity and high lateral resolution. Here, we present results of a Helium Ion Microscopy based investigation of a surface confined alloy of Ag on Pt(111). Based on a change of the work…
We thoroughly examine the ground state of the triangular lattice of Pb on Si(111) using scanning tunneling microscopy. We detect charge-order, accompanied by a subtle structural reconstruction. Applying the extended variational cluster…
Precise control over thin film morphology is critical for optimizing material properties across diverse technological applications, as the growth mode (whether 2D layer-by-layer or 3D island formation)determines key functional properties…
Gold deposited on the Fe$_3$O$_4$(001) surface at room temperature was studied using Scanning Tunneling Microscopy (STM) and X-ray photoelectron spectroscopy (XPS). This surface forms a ($\sqrt2 \times \sqrt2$)R45$^{\circ}$ reconstruction,…
There is a broad interest in enhancing the strength of light-atom interactions to the point where injecting a single photon induces a nonlinear material response. Here, we show theoretically that sub-Doppler-cooled, two-level atoms that are…
Using the effective mass theory and the multi-valley envelope function representation, we have developed a theoretical framework for computing the single-electron electronic structure of several phosphorus donors interacting in an arbitrary…
We have investigated how the dynamics of a quantum particle initially localized in the left boundary site under periodic driving can be manipulated via control of the right boundary site of a lattice array. Because of the adjustable…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
This study reveals the essence of ligand recognition mechanisms by which calmodulin (CaM) controls a variety of Ca2+ signaling processes. We study eight forms of calcium-loaded CaM each with distinct conformational states. Reducing the…