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Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to…
Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation,…
Polylactic acid (PLA) nanofibrous networks have gained substantial interest across various engineering and scientific disciplines, such as tissue engineering, drug delivery, and filtration, due to their unique and multifunctional…
We report a comprehensive study of aqueous halide adsorption on nanoparticles of gold and palladium that addresses several limitations hampering the use of atomistic modeling as a tool for understanding and improving wet-chemical synthesis…
Polymers with the same chemical composition can provide different properties by reducing the dimension or simply by altering their nanostructure. Recent literature works report hundreds of examples of advances methods in the fabrication of…
Hybrid 2D-2D materials composed by perpendicularly oriented covalent organic framework (COFs) and graphene were prepared and tested for energy storage applications. Diboronic acid molecules covalently attached to graphene oxide (GO) were…
Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…
Colloidal membranes, self assembled monolayers of aligned rod like molecules, offer a template for designing membranes with definite shapes and curvature, and possibly new functionalities in the future. Often the constituent rods, due to…
Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the…
Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…
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…
Functionalized metal nanoparticles (NPs) have been proposed as promising radiosensitizing agents for more efficient radiotherapy treatment using photons and ion beams. Radiosensitizing properties of NPs may depend on many different…
The structural, electronic, and magnetic properties of ultrathin Cu-coated Co nanowires have been studied by using empirical genetic algorithm simulations and a tight-binding $spd$ model Hamiltonian in the unrestricted Hartree-Hock…
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…
Research into electronic nanomaterials has recently seen a growing focus into the synthesis of structures with unconventional curved geometries including bent wires in planar systems and three-dimensional architectures obtained by rolling…
Nanoporous graphitic carbon membranes with defined chemical composition and pore architecture are novel nanomaterials that are actively pursued. Compared to easy-to-make porous carbon powders that dominate the porous carbon research and…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
Optical activity is a fundamental phenomenon originating from the chiral nature of crystals and molecules. While intrinsic chiroptical responses of ordinary chiral materials to circularly polarized light are relatively weak, they can be…
Chemical vapour deposition (CVD) is a promising method for producing large-scale graphene (Gr). Nevertheless, microscopic inhomogeneity of Gr grown on traditional metal substrates such as copper or nickel results in a spatial variation of…
A large body of experimental work on the microstructure and dynamics of simplifiedindustrial nanocomposites made of disordered silica filler in a styrene-butadiene matrixby solid-phase mixing is regrouped and critically discussed in this…