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The theory of nucleation of nanoscale structures of the adsorbed atoms (adatoms), which occurs as a result of the self-consistent interaction of adatoms with the surface acoustic wave and electronic subsystem is developed. Temperature…
Metallic nanogranular films display a complex dynamical response to a constant bias, showing up as atypical resistive switching mechanism which could be used to create electrical components for neuromorphic applications. To model such a…
Droplet-confined electrodeposition enables a precise deposition of three dimensional, nanoscopic and high purity metal structures. It aspires to fabricate intricate microelectronic devices, metamaterials, plasmonic structures and…
Nano-structured molybdenum-copper composites have been produced through severe plastic deformation of liquid-metal infiltrated Cu30Mo70 and Cu50Mo50 (wt.%) starting materials. Processing was carried out using high pressure torsion at room…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to equip molecules with functional groups. However, focusing on…
Advancement of nanotechnology has greatly accelerated the miniaturization of mechanical or electronic devices. This work proposes a new nanoscale spring - a graphene nanoribbon-based helicoid (GH) structure by using large-scale molecular…
Generic coarse-grained models are designed such that they are (i) simple and (ii) computationally efficient. They do not aim at representing particular materials, but classes of materials, hence they can offer insight into universal…
The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high…
Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…
Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…
Hierarchical biomaterials embody nature's intricate design principles, offering advanced functionalities through the complex, multi-level organization of their molecular and nanosized building blocks. However, the comprehensive…
De novo 3D molecule generation is a pivotal task in drug discovery. However, many recent geometric generative models struggle to produce high-quality 3D structures, even if they maintain 2D validity and topological stability. To tackle this…
The new high strength high electrical conductivity materials are demanded for advanced electric applications. Among them Cu-Ag and Cu-Nb wires are promising materials for generators of strong and variable magnetic fields production. Review…
The emerging field of hybrid DNA - protein nanotechnology brings with it the potential for many novel materials which combine the addressability of DNA nanotechnology with versatility of protein interactions. However, the design and…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…
The widespread application of metal additive manufacturing (AM) is limited by the ability to control the complex interactions between the energy source and the feedstock material. Here we develop a generalizable process to introduce…
Functional nano-templates enable self-assembly of otherwise impossible arrangements of molecules. A particular class of such templates is that of sp2 hybridized single layers of hexagonal boron nitride or carbon (graphene) on metal…
Designing nanophotonic structures traditionally grapples with the complexities of discrete parameters, such as real materials, often resorting to costly global optimization methods. This paper introduces an approach that leverages…