Topology of the electron density and cohesive energy of the face-centered cubic transition metals

Article Abstract:

An investigation of the topology of the electron density of the face-centered cubic transition metals Ni, beta-Co, Pd, Rh, Cu, Ir, Ag, Au and Pt is presented. The crystal graph of these metals is the result of packing octahedra and tetrahedra.

Spectra

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Laplacian of the electronic charge density and heat of adsorption of O2 and CO molecules on 3d transition metals

Article Abstract:

The Laplacian of the electronic charge density of 3d transition metals was investigated.

Laplacian operator

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Electrostatistics for exploring the nature of the hydrogen bonding in polyethlene oxide hydration

Article Abstract:

Standard density functional theory methods of eopographic features of electrostatic potential have been used to study the binding between water and models of poly (ethylene oxide). Similar theoretical methodologies will be applied to analyze the competitive interaction of water and PEO.

Science & research, All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Polyethers, Electrostatics, Electrochemistry, Density functionals, Density functional theory, Properties, Glycol ethers

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