Related papers: Ab Initio Molecular Dynamics calculations on NO ox…
Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air,…
Molecular dynamics simulations have been performed for CO2 capture and separation from CO2/N2/H2O gaseous mixtures in bilayer graphtriyne. The gas uptake capacity, permeability as well as selectivity of the layers were simulated based on an…
SrTiO$_{3}$ is one of the most popular insulating single-crystal substrates for various complex-oxide thin film growths, because of its good lattice match with many complex oxide films. Here, we show that a common thin film processing…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…
The replacement of SiO2 by so-called high-k oxides is one of the major challenges for the semiconductor industry to date. Based on electronic structure calculations and ab-initio molecular dynamics simulations, we are able to provide a…
This work focuses on the understanding of the production mechanism of negative-ions on surface in low pressure plasmas of H2/D2. The negative ions are produced on a HOPG sample (Highly Oriented Pyrolitic Graphite) negatively biased with…
Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising…
Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
The reaction N(4S) + NO -> O(3P) + N2 plays a pivotal role in the conversion of atomic to molecular nitrogen in dense interstellar clouds and in the atmosphere. Here we report a joint experimental and computational investigation of the N +…
For the first time primary hot isotope distributions are experimentally reconstructed in intermediate heavy ion collisions and used with antisymmetrized molecular dynamics (AMD) calculations to determine density, temperature and symmetry…
Quasi-two-dimensional electron systems (q-2DES) are formed in various hetero-structures, including oxide interfaces. Oxygen vacancies (OVs) in oxides like $\mathrm{SrTiO_3}$ are known to produce electronic carriers. A novel way to produce…
The radiation chemistry and physics of solid N2O have been increasingly studied due to its potential presence on the surfaces of cold, outer Solar System bodies. However, to date, no study has investigated systematically the influence of…
Light-matter interactions lie at the heart of our exploration of exoplanetary atmospheres. Interpreting data obtained by remote sensing is enabled by meticulous, time- and resource-consuming work aiming at deepening our understanding of…
Ilmenite solid-solutions, (Ni1-xCox)TiO3 (0.05 < x < 0.8), were synthesized at ambient atmosphere through solid-state reaction and were studied by energy dispersive spectroscopy of X-rays, X-ray diffraction, and DC and AC magnetometry.…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
With exposure to air, many liquid metals spontaneously generate an oxide layer on their surface. In oscillatory rheological tests, this skin is found to introduce a yield stress that typically dominates the elastic response but can be tuned…