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Surface nanobubbles (NBs) are stable gaseous phases in liquids that form at the interface with solid substrates. They have been particularly intriguing for their high stability that contradicts theoretical expectations and their potential…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…
A critical study of the wave mechanics of a particle trapped in a 1-D box having infinite potential walls and small flexibility in its size reveals its several important and hither to unknown aspects which could be relevant for better…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
Carbon nanotubes bridge the molecular and crystalline quantum worlds, and their extraordinary electronic, mechanical and optical properties have attracted enormous attention from a broad scientific community. We review the basic principles…
Quantum technologies aim to assemble devices whose operation is controlled by the quantum state of individual atoms. Achieving this level of control in a practical, scalable design remains, however, a major obstacle to mass societal…
The ordering of nanoparticles into predetermined configurations is of importance to the design of advanced technologies. In this work, we moderate the surface anchoring against the bulk elasticity of liquid crystals to dynamically shape…
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…
Lipid nanoparticles own a remarkable potential in nanomedicine, only partially disclosed. While the clinical use of liposomes and cationic lipid-nucleic acid complexes is well-established, liquid lipid nanoparticles (nanoemulsions), solid…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Newly discovered carbon nanotubes provide an environment in which small atoms move relatively freely. An assembly of such atoms provides a realization of a quasi-one dimensional system which is an ideal testing ground for concepts and…
This paper is devoted to present the results of creation of gold nanoparticles on titanium surface. We focused on the problem how to create gold nanoparticles on the titanium surface with defined particle size and distribution, which could…
We model the stabilization of clusters and lattices of cuboidal particles with long-ranged magnetic dipolar and short-ranged surface interactions. Two realistic systems were considered: one with magnetization orientated in the [001]…
Recent research has revealed several different techniques for nanoscopic gas nucleation on submerged surfaces, with findings seemingly in contradiction with each other. In response to this, we have systematically investigated the occurrence…
The biomolecules in and around a living cell -- proteins, nucleic acids, lipids, carbohydrates -- continuously sample myriad conformational states that are thermally accessible at physiological temperatures. Simultaneously, a given…
Increasing the light scattering efficiency of nanostructured materials is becoming an active field of research both in fundamental science and commercial applications. In this context, the challenge is to use inexpensive organic materials…
Nanoparticle-based fluorescent sensors have emerged as a competitive alternative to small molecule sensors, due to their excellent fluorescence-based sensing capabilities. The tailorability of design, architecture, and photophysical…
We determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that \Si{11} is an icosahedron with one missing cap, \Si{12} is a complete…