Various density functional methods have been tested for the van der Waals interactions of the rare gas dimers He$\rm\sb2,\ Ne\sb2$ and Ar$\sb2$ as model compounds. Detailed analysis proved that all tested and commonly used ...

Metal nanoshells consist of a dielectric or semiconducting core coated with a metallic layer of nanometer scale dimensions. Gold nanoshells with silica cores were fabricated by first attaching gold colloid to the surface ...

The theory of continuous wave difference frequency generation (DFG) is studied for a mixing of two waves in a nonlinear medium, the absorption effect of the material is included and optimization conditions are studied. ...

Equilibrium geometries and binding energies (corrected for basis set superposition error) of single and multiple noble gas atom complexes of C$\sb{60}$ are calculated at DFT and MP2 levels of theory using basis sets including ...

The properties of fluids near a fluid-solid interface are important in many processes, such as: wettability as related to oil recovery and environmental cleanup, biochemical separation, bio-compatibility of materials, ...

New techniques for obtaining various thermophysical properties, i.e., densities and incremental enthalpies of selected materials at high temperatures have been developed with emphasis on the utilization of levitation ...

The necessary analytical derivatives of SAFT have been taken and a computer code has been developed to calculate phase equilibria and other thermodynamic properties such as enthalpy, entropy, heat capacity, velocity of ...

A new method for the treatment of holonomic constraints in molecular dynamics simulation has been developed. In this method, constraint forces are solved explicitly. The method explores the special mathematical property ...

Phosphino-polycarboxylic acid (PPCA) and its modified types have the potential to be used as multifunctional inhibitors and they have advantages over unifunctional inhibitors in performance, thermal stability, dispersancy ...

Silica nanoparticles coated with functionalized organosilane molecules are used as substrates for the formation of assemblies of gold nanoparticles. In an assembly of nanoparticles, the optical response of each nanoparticle ...