Related papers: Low-temperature structural model of hcp solid C$_{…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
The assessed binary phase diagram of boron-carbon exhibits a single alloy phase designated "B4C" with rhombohedral symmetry occupying a broad composition range that falls just short of the nominal carbon content of 20%. As this composition…
The low-temperature (LT) superstructure of $\alpha'$-NaV$_2$O$_5$ was determined by synchrotron radiation x-ray diffraction. Below the phase transition temperature associated with atomic displacement and charge ordering at 34K, we observed…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
Using a fast and accurate neural network potential we are able to systematically explore the energy landscape of large unit cells of bulk magnesium oxide with the minima hopping method. The potential is trained with a focus on the…
A theoretical analysis of Coulomb systems on lattices in general dimensions is presented. The thermodynamics is developed using Debye-Huckel theory with ion-pairing and dipole-ion solvation, specific calculations being performed for 3D…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
Coherent potential approximation (CPA) has widely been used for studying residual resistivity of bulk alloys and electrical conductivity in inhomogeneous systems with structural disorder. Here we revisit the single-site CPA within the…
The molecule-like structure of the C isotopes (A=12, 14, 16) is investigated using a microscopic $\alpha+\alpha+\alpha+n+n+\cdot \cdot \cdot$ model. The valence neutrons are classified based on the molecular-orbit (MO) model, and both…
Molecular dynamics simulations are performed to investigate the structural phase transition in body-centered cubic (bcc) single crystal iron under high strain rate loading. We study the nucleation and growth of the hexagonal-close-packed…
In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the…
The properties of the electronic ground state of the polar and paramagnetic chromium--closed-shell-atom molecules have been investigated. State-of-the-art \textit{ab initio} techniques have been applied to compute the potential energy…
Configurations of the molecules on the wall of a vacancy, formed by removing a central and its first and second nearest-neighbor (NN) molecules in solid CO2 with the Pa3 structure, were calculated by the Monte Carlo simulation technique at…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
In the paper, the thermodynamic properties of the CaLi$_2$ superconductor have been studied. It has been assumed the high value of the pressure: $p=100$ GPa. The thermodynamic critical field ($H_{C}$) and the specific heats for the…
We study single-photon ionization of aligned H$_2^+$ in low-intensity near-circular laser fields with lower photon energy numerically and analytically. The photoelectron momentum distribution (PMD) within the laser polarization plane,…
Crystallization of a classical two-dimensional one-component plasma (electrons interacting with the Coulomb repulsion in a uniform neutralizing positive background) is investigated with a molecular dynamics simulation. The positional and…
A new configurational temperature thermostat suitable for molecules with holonomic constraints is derived. This thermostat has a simple set of motion equations, can generate the canonical ensemble in both position and momentum space, acts…