Related papers: Low-temperature structural model of hcp solid C$_{…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
Molecular motors play pivotal roles in organizing the interior of cells. A motor efficient in cargo transport would move along cytoskeletal filaments with a high speed and a minimal error in transport distance (or time) while consuming a…
Insulating Nb$_3$Cl$_8$ is a layered chloride consisting of two-dimensional triangular layers of $S_{eff}$ = 1/2 Nb$_3$Cl$_{13}$ clusters at room temperature. Magnetic susceptibility measurement show a sharp, hysteretic drop to a…
We study the linearized Fopl - von Karman theory of a long, thin rectangular elastic membrane that is bent through an angle $2 \alpha$. We prove rigorous bounds for the minimum energy of this configuration in terms of the plate thickness…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
The correlation between the condensation energy and the critical temperature is studied within a charge ordered superlattice bilayer model in which pairing is supported by inter-layer Coulomb energy gain (potential energy driven…
We extend a model of two-center interference to include the superposition of opposite orientations in aligned polar molecules. We show that the position of the minimum in the harmonic spectrum from both aligned and oriented CO depends…
Using a modified Lennard-Jones model for elliptic particles and spherical impurities, we present results of molecular dynamics simulation in two dimensions. In one-component systems of elliptic particles, we find an orientation phase…
Following the first principles the analytic Born-Oppenheimer (BO) potential curve for the ground state $X^1\Sigma^+$ of the molecule ClF is proposed for whole range of internuclear distances $R \in [0,\infty)$. It is based on matching the…
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium…
We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime. The properties of the molecule are modeled using density-functional theory, the…
Energetically minimum configurations of the first- and second-nearest neighbor (NN) CO2 molecules surrounding a vacancy, created by removing a single molecule from the Pa3 structure, were calculated by use of the Monte Carlo simulation…
Lateral microsegregation in a monolayer of a binary mixture of particles or macromolecules is studied by MD simulations in a generic model with the interacting potentials inspired by effective interactions in biological or soft-matter…
We point out that single electron charging effects such as Coulomb Blockade (CB) and high-bias staircases play a crucial role in transport through single ultrashort molecules. A treatment of Coulomb Blockade through a prototypical molecule,…
The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic $B19$…
The object of this study is the kinetic process of solid-liquid first-order phase transition - melting of carbon dioxide CS-I hydrate with various cavity occupation ratios. The work was done within a framework of study on the local…
The energetic characteristics of two-shell carbon nanoparticles ("onions") with different shapes of second shell are calculated. The barriers of relative rotation of shells are found to be surprisingly small; therefore, free relative…
We present low-temperature specific heat (Cp) measurements of a monoclinic P2_{1}/c crystal formed by quasiplanar molecules of tetrachloro-m-xylene. The dynamic disorder frozen at low-temperature of the asymmetric unit (formed by a half…
A simple model for the angular dependent interaction between C_60 molecules on the face-centered cubic lattice is proposed. The bifurcations of the solutions of the nonlinear integral equations for orientational distribution functions in…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…