相关论文: Nanoparticle charge-transfer interactions induce s…
Nanoporosity in silicon results in an interface-dominated mechanics, fluidics and photonics that are often superior to the ones of the bulk material. However, their active control, e.g. as a response to electronic stimuli, is challenging…
Nitrogen-containing bisphosphonates (NBPs) are widely used to treat bone density loss and skeletal disorders. The adsorption, retention, diffusion, and release of (NBPs) in bone minerals are governed by their binding affinities to such…
We model cyclic voltammetry experiments on supported lipid films where a non-trivial dependence of the capacitance on the applied voltage is observed. Previously, based on a mean-field treatment of the Flory-Huggins type, under the…
The global transition to hydrogen-based energy infrastructures faces significant hurdles. Chief among these are the high costs and sustainability issues associated with acid-based proton exchange membrane fuel cells. Anion exchange membrane…
We investigate theoretically the behavior of proteins as well as other large macromolecules which are incorporated into amphiphilic monolayers at the air-water interface. We assume the monolayer to be in the coexistence region of the…
We experimentally discovered that Al2O3 and MgO exhibit well-pronounced nanometric modifications on the surfaces when irradiated under grazing incidence with 23 MeV I beam, in contrast to normal incidence irradiation with the same ion beam…
Site-specific information on how adenosine triphosphate in the aqueous phase (ATP$_{(aq)}$) interacts with magnesium (Mg$^{2+}_{(aq)}$) is a prerequisite to understanding its complex biochemistry. To gather such information, we apply…
Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a…
We have performed a density functional theory study of the possible layered geometries occurring after dehydrogenation of a self-assembled monolayer (SAM) of biphenyl-thiol molecules (BPTs) adsorbed on a Au(111), as it has been…
In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexibility of bioorganic components, chemical bonding, and charge…
Tailoring the nanomorphology of organic photoactive layers through a specialized chain of processing steps is an imperative challenge on the path towards reliable and performant organic electronic manufacturing. This hurdle generally proves…
We report on the interaction of pulmonary surfactant composed of phospholipids and proteins with nanometric alumina (Al2O3) in the context of lung exposure and nanotoxicity. We study the bulk properties of phospholipid/nanoparticle…
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory…
Recently, a logarithmic decrease of conductivity has been observed in topological insulators at low temperatures, implying a tendency of localization of surface electrons. Here, we report quantum transport experiments on the topological…
High-entropy alloys (HEAs), as multi-component materials with high configurational entropy, have garnered significant attention as new biomaterials; still, their low yield stress and high elastic modulus need to be overcome for future…
The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…
Enthalpic interactions at the interface between nanoparticles and matrix polymers is known to influence various properties of the resultant polymer nanocomposites (PNC). For athermal PNCs, consisting of grafted nanoparticles embedded in…
We study the dipole layer formed at metal-organic interfaces by means of first-principles calculations. Interface dipoles are monitored by calculating the work function change of Au, Ag, Al, Mg and Ca surfaces upon adsorption of a monolayer…
The alignment of molecular levels with the Fermi energy in single molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study which is based on density…
The structure and chemical composition are the key parameters influencing the properties of organic thin films deposited on inorganic substrates. Such films often display structures that substantially differ from the bulk, and the substrate…