Valence-to-core X-ray emission spectroscopy identification of carbide compounds in nanocrystalline Cr coatings deposited from Cr(III) electrolytes containing organic substances

Article Abstract:

An experiment was conducted to determine the composition of chromium coatings electrodeposited from Cr (III) sulfate electrolytes with the addition of formic or oxalic acid by applying valence-to-core X-ray emission spectroscopy. Results reveal that nanodimensional Cr crystallites formed during the electrodeposition process exhibit very high electrocatalytic activity.

Science & research, Chromium Compounds, Chromium Sulfate, Research, Electric properties, Spectra, Sulfates, Emission spectra

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Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions

Article Abstract:

A quantum mechanics/molecular mechanics (QM/MM) implementation that uses the Gaussian electrostatic model (GEM) as the MM force field is described. The GEM method provides the ability to use matching levels of theory between the QM and MM subsystems.

Magnesium Compounds, Analysis, Quantum theory, Quantum mechanics, Intermolecular forces, Nuclear polarization, Polarization (Nuclear physics), Chemical properties

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