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Van der Waals interactions in density functional theory
(1998)
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 ...
Noble gas endohedral complexes of carbon(60) buckminsterfullerene
(1997)
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 ...
Trace gas detection of chemical species
(1998)
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. ...
The designer optical resonances of metal nanoshells
(1998)
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 ...
Associating fluids near a hard planar wall
(1994)
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, ...
The dynamics of a model chain by constrained molecular dynamics
(1996)
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 ...
Thermodynamic properties of hydrocarbons and fluorocarbons using the SAFT equation of state
(1997)
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 ...
Nanoparticle assemblies and interactions
(1998)
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 ...
Solution chemistry of phosphino-polycarboxylic acid (PPCA) at high ionic strength and high temperature
(1997)
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 ...
A density-functional study of ammonia chemisorption on the gallium(5) arsenic(5) cluster: Single and double adsorptions
(1995)
I present a computational study of the reactivity between NH$\sb3$ and the $\rm Ga\sb5As\sb5$ cluster. A single NH$\sb3$ molecule approaches several sites on the cluster and the system is relaxed to its local lowest energy ...