Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ar 13−n Kr n clusters (0 ≤ n ≤ 13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials. J-walking (or jump-walking) was used to overcome convergence difficulties due to quasiergodicity present in the solid-liquid transition regions, as well as in the v...

Normal mode analysis (NMA) is a well-known technique which estimates the intrinsic frequencies of chemical systems by assuming a harmonic shape for the potential energy surface. Despite its simplicity, it is still a popular approach to predict vibrational IR and Raman spectra, to identify chemical groups [1], or to study the large motions involved in conformational changes of biomolecules [2]. ...

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ne 13−n Ar n clusters (0 ≤ n ≤ 13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials. The J-walking (or jump-walking) method was used to overcome systematic errors due to quasiergodicity. Substantial discrepancies between the J-walking results and th...

A new embedded-atom potential has been developed for Ni3Al by fitting to experimental and first-principles data. The potential describes lattice properties of Ni3Al, point defects, planar faults, as well as the c and c0 fields on the Ni–Al phase diagram. The potential is applied to calculate the energies of coherent Ni/Ni3Al interphase boundaries with three different crystallographic orientatio...

Gibbs ensemble Monte Carlo calculations are performed using a validated embedded-atom potential to obtain the vapor-liquid coexistence curve for elemental aluminum in good agreement with available experimental data up to the boiling point. These calculations are then extended to make a reliable prediction of the critical temperature, pressure, and density of Al, which have previously been known...

The current miniaturization of electronic devices raises many questions about the properties of various materials at nanometre-scales. Recent molecular dynamics computer simulations have shown that small finite nanowires of gold exist as multishelled structures of lasting stability. These classical simulations are based on a well-tested embedded atom potential. Molecular dynamics simulation stu...

The photodissociation of HCl adsorbed on the surface of an Ar12 cluster is studied by semiclassical molecular dynamics simulations, using a surface-hopping approach for the nonadiabatic transitions. The DIM method is used to construct the 12 potential energy surfaces that are involved, and the nonadiabatic couplings. The results are compared with previous studies on HCl embedded inside Ar clust...

In this work the electrooxidation half-wave potentials of some Benzoxazines were predicted from their structural molecular descriptors by using quantitative structure-property relationship (QSAR) approaches. The dataset consist the half-wave potential of 40 benzoxazine derivatives which were obtained by DC-polarography. Descriptors which were selected by stepwise multiple selection procedure ar...