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We determine potentials of the mean force for interactions of amino acids with four common surfaces of ZnO in aqueous solutions. The method involves all-atom molecular dynamics simulations combined with the umbrella sampling technique. The…
Bistable Auxetic Metamaterials (BAMs) are a class of monolithic perforated periodic structures with negative Poisson's ratio. Under tension, a BAM can expand and reach a second state of equilibrium through a globally large shape…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
Simulating interactions between deformable bodies is vital in fields like material science, mechanical design, and robotics. While learning-based methods with Graph Neural Networks (GNNs) are effective at solving complex physical systems,…
On-surface synthesis has paved the way towards the fabrication and characterization of conjugated carbon-based molecular materials that exhibit {\pi}-magnetism such as triangulenes. Aza-triangulene, a nitrogen-substituted derivative, was…
Dynamic heterogeneity as one of the most important properties in supercooled liquids has been found for several decades. However, its structural origin remains open for many systems. Here, we propose a new structural parameter to…
We study the interfaces between ABC and ABA regions in multilayer graphene, in particular we consider regions in which the transition between the ABA and ABC structure arises due to the local compression in one of the graphene layers for a…
We develop an analytic and environment-dependent interatomic potential for the overlap repulsion in solid argon, based on an approximate treatment of the non-orthogonal Tight-Binding theory for the closed-shell systems. The present model…
In the pursuit of sustainable lubricant materials, the conversion of common organic molecules into graphitic material has been recently shown to effectively reduce friction of metallic interfaces. Aromatic molecules are perfect candidates…
The evolution of fractal surface structures with flattening of asperities was investigated using isotropically roughened aluminium surfaces loaded in compression. It was found that asperity amplitude, mean roughness and fractal dimension…
Interfaces between metals based on AlO$_{x}$ represent the most popular basis for Josephson junctions or, more recently, also for junctions exhibiting substantial tunneling magneto-resistance. We have performed a computational study of…
We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with…
We report on a systematic study of a number of structurally identical but chemically distinct transition metal oxides in order to determine how the material-specific properties such as the composition and the strain affect the properties at…
Over decades, guided by the anionic group theory, the majority work has been focused on the anionic-moiety of a nonlinear optical material, however, the property guided structure modification and design on the cationic-moiety has long been…
We investigate Atomic Layer Deposition (ALD) of metal oxide on pristine and functionalized graphene. On pristine graphene, ALD coating can only actively grow on edges and defect sites, where dangling bonds or surface groups react with ALD…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. In this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of…
Many emerging applications in microscale engineering rely on the fabrication of three-dimensional architectures in inorganic materials. Small-scale additive manufacturing (AM) aspires to provide flexible and facile access to these…
We present an ab-initio study of the hybridization of localized surface plasmons in a metal nanoparticle dimer. The atomic structure, which is often neglected in theoretical studies of quantum nanoplasmonics, has a strong impact on the…
We address the interaction of graphene with 3d transition metal adatoms and the formation of localized magnetic moments by means of first-principles calculations. By comparing calculations within the generalized gradient approximation (GGA)…