Related papers: Ab Initio Molecular Dynamics calculations on NO ox…
The deuteration of ammonia by D atoms has been investigated experimentally in the sub-monolayer regime on realistic analogues of interstellar dust grain surfaces. About 0.8 monolayer of solid NH3 was deposited on top of an oxidized graphite…
Scanning tunneling spectroscopy suggests the formation of a two dimensional electron gas (2DEG) on the TiO2 terminated surface of undoped SrTiO3 single crystals annealed at temperature lower than 400 {\deg}C in ultra high vacuum conditions.…
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
Hydrogen molecules have two nuclear spin isomers: ortho-H2 and para-H2. The ortho-to-para ratio (OPR) is known to affect chemical evolution as well as gas dynamics in space. Therefore, understanding the mechanism of OPR variation in…
Some of the materials are more affected by oxidation than others. To elucidate the oxidation-induced degradation mechanisms in transition metal chalcogenides, the chemical effects in single layer MoS$_2$ and MoTe$_2$ were studied in situ in…
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The…
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic…
Motivated by the huge need of data for non-equilibrium plasma modeling, a theoretical investigation of dissociative electron attachment to the NO molecule is performed. The calculations presented here are based on the…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
Reduced graphene oxide becomes one of the most popular materials for applications in various optical, electronic and sensor devices. Even though many methods have been already reported for reduced graphene oxide synthesis, they usually rise…
We study the photo-induced metallization process in niobium dioxide NbO$_2$. This compound undergoes the thermal insulator-to-metal transition at the remarkably high temperature of 1080 K. Our optical pump - terahertz probe measurements…
We propose a mechanism for the oxidation of gaseous CO into CO2 occurring on the surface mineral hematite (Fe2O3(s)) in hot, CO2-rich planetary atmospheres, such as Venus. This mechanism is likely to constitute an important source of…
The dynamics of H atom recombination on materials of interest for a EUV lithographer was studied under a longterm low-pressure H2 plasma exposure. The similarity of the experimental plasma with the typical EUV-induced plasma over the…
Recently it has been discovered that the elliptic flow, v2, of composite charged particles emitted at midrapidity in Heavy-Ion collisions at intermediate energies shows the strongest sensitivity to the Nuclear Equation of State (EoS) which…
We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently…
We demonstrate proof-of-concept graphene sensors for environmental monitoring of ultra-low concentration NO2 in complex environments. Robust detection in a wide range of NO2 concentrations, 10-154 ppb, was achieved, highlighting the great…
In recent experiments the irradiation of insulators of perovskite type with swift heavy ions under glancing incidence has been shown to provide a unique means to generate periodically arranged nanodots at the surface. The physical origin of…
In this work we provide an in-depth analysis of the sensing mechanisms of $NO_{2}$ by lead-sulfide nanocrystals (PbS-NCs). A detailed model for the sorption mechanism is proposed, and the correlation is established between experimental…