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Recently, a homogenization procedure has been proposed, based on the tight lower bounds of the Bergman-Milton formulation, and successfully applied to dilute ternary nanocomposites to predict optical data without using any fitting…
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…
A reduced protein model with five to six atoms per amino acid and five amino acid types is developed and tested on a three-helix-bundle protein, a 46-amino acid fragment from staphylococcal protein A. The model does not rely on the widely…
The discovery of very large piezo- and pyroelectric effects in ZrO2 and HfO2-based thin films opens up new opportunities to develop silicon-compatible sensor and actor devices. The effects are amplified close to the polar-orthorhombic to…
Accurate understanding and control of interfacial adhesion between Cu and Ta$_x$N diffusion barriers are essential for ensuring the mechanical reliability and integrity of Cu interconnect systems in semiconductor devices. Amorphous tantalum…
Electrically manipulating the quantum properties of nano-objects, such as atoms or molecules, is typically done using scanning tunnelling microscopes and lateral junctions. The resulting nanotransport path is well established in these model…
A geometric analysis of protein folding, which complements many of the models in the literature, is presented. We examine the process from unfolded strand to the point where the strand becomes self-interacting. A central question is how it…
Although zinc oxide is a promising material for the fabrication of short wavelength optoelectronic devices, p-type doping is a step that remains challenging for the realization of diodes. Out of equilibrium methods such as ion implantation…
The piezoelectric nanomaterial ZnO exhibits an excellent piezoelectric response that can transduce mechanical energy into electrical signals by applying pressure. The piezoelectric behavior of ZnO nanostructures (especially nanorods or…
Zeolites, as representative porous materials, possess intricate three-dimensional frameworks that endow them with high surface areas and remarkable catalytic properties. There are a few factors that give a huge influence on the catalytic…
Silicon nanoribbons (SiNRs), characterized by a pentagonal structure composed of silicon atoms, host one-dimensional (1D) Dirac Fermions and serve as a minimalist atomic template for adsorbing various heteroatoms. Alkali-metal (AM) atoms,…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
Zirconia is viewed as a material of exceptional resistance to amorphization by radiation damage, and consequently proposed as a candidate to immobilize nuclear waste and serve as an inert nuclear fuel matrix. Here, we perform molecular…
The electronic and optical properties of spherical nanoheterostructures are studied within the semi-empirical $sp^{3}s^{*}$ tight-binding model including the spin-orbit interaction. We use a symmetry-based approach previously applied to…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
Understanding the molecular mechanisms driving the binding between bio-molecules is a crucial challenge in molecular biology. In this respect, characteristics like the preferentially hydrophobic composition of the binding interfaces, the…
We report on the occurrence of exchange bias on laser-ablated granular thin films composed of Co nanoparticles embedded in amorphous zirconia matrix. The deposition method allows controlling the degree of oxidation of the Co particles by…
We present a density functional study of the structural and electronic properties of small Cu_n (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry with periodic boundary conditions, supercells with up to 76…
The interplay of membrane proteins is vital for many biological processes, such as cellular transport, cell division, and signal transduction between nerve cells. Theoretical considerations have led to the idea that the membrane itself…
We model quantum dot nanostructures using a one-dimensional system of two interacting electrons. We show that strong and rapid variations may be induced in the spatial entanglement by varying the nanostructure geometry. We investigate the…