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We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
We investigate the optical response of a conduction electron in a helically twisted mesoscopic medium containing a screw dislocation and a uniform torsional background, in the presence of an axial magnetic field and an Aharonov--Bohm flux.…
Most proteins perform their biological function by interacting with one or more molecular partners. In this respect, characterizing the features of the molecular surface, especially in the portions where the interaction takes place, turned…
The study uses AACVD technology with nitrogen carrier gas to make AZO thin films through which it determines structural, optical, and morphological changes from 0 to 20 percent aluminum doping. The depositions took place at 400 degrees…
Understanding the oxidation and reduction mechanisms of catalytically active transition metal nanoparticles is important to improve their application in a variety of chemical processes. In nanocatalysis the nanoparticles can undergo…
Different hypotheses have been proposed to explain the mechanism for the extremely low friction coefficient of carbon coatings and its undesired dependence on air humidity. A decisive atomistic insight is still lacking because of the…
Impacts of individual slow highly charged ions on alkaline earth halide and alkali halide surfaces create nano-scale surface modifications. For different materials and impact energies a wide variety of topographic alterations have been…
Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structural and electronic properties of oxygen vacancies and…
Zirconia is well-known for plenty of important morphologys with Zr coordination varying from sixfold in the octagonal phase to eightfold in the cubic or tetragonal phase. The development of empirical potentials to describe these zirconia…
One of the main trend in to date research and development is the miniaturization of electronic devices. In this perspective, integrated nanodevices based on proteins or biomolecules are attracting a major interest. In fact, it has been…
Activation of shallow acceptor state has been observed in ion irradiated and subsequently air annealed polycrystalline ZnO material. Low temperature photoluminescence (PL) spectrum of the sample exhibits clear signature of acceptor bound…
Directly imaging the configurations of small molecules at the ambient temperatures will greatly promote the study of their chemical and physical properties, including the host-guest interactions of organics in porous materials during the…
Atomic force microscopy (AFM) is one of the most promising methods for investigating the structure of materials at the micro and nanoscale levels, as well as their local physical-mechanical properties. The experimental data obtained with…
The recent improvements in cryo-electron microscopy (cryo-EM) in the past few years are now allowing to observe molecular complexes at atomic resolution. As a consequence, numerous structures derived from cryo-EM are now available in the…
Progress in the emerging fields of atomic and close-to-atomic scale manufacturing is underpinned by enhanced precision and optimization of laser-controlled nanostructuring. Understanding thin films' crystallographic orientations and…
We report the reproducible first-principles folding of the 40 amino acid, three-helix headpiece of the HIV accessory protein in a recently developed all-atom free-energy forcefield. Six of twenty simulations using an adapted basin-hopping…
A series of MnxZn1-xO (x=0.03, 0.05) nanostructures have been grown via the solution based chemical spray pyrolysis technique. Electron beam induced modifications on structural, linear and nonlinear optical and surface morphological…
The histone-DNA interaction in the nucleosome is a fundamental mechanism of genomic compaction and regulation, which remains largely unkown despite a growing structural knowledge of the complex. Here, we propose a framework for the…
Zirconia and hafnia based thin films have attracted tremendous attention in the last decade due to their unexpected ferroelectric behavior at the nanoscale, which facilitates the downscaling of ferroelectric devices. The present work…
Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…