ONIOM studies of chemical reactions on carbon nanotube tips: effects of the Lower theoretical level and mutual orientation of the reactants

Article Abstract:

The two-level ONIOM technique was employed to study the model amidation reaction, in which the higher level was treated with DFT and lower was described with either universal force field (UFF) molecular mechanics or AMI. Chemical reactions on carbon nanotube tips with ONIOM technique are studied theoretically, where the higher level is treated with B3LYP density functional therapy.

Chemical reactions, Density functionals, Density functional theory, Nanotubes

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Electrochemical synthesis of silver nanoparticles under protection of poly(N-vinylpyrrolidone)

Article Abstract:

A novel electrochemical method for size-controlled synthesis of spherical silver nanoparticles in aqueous phase was developed, and in this method the poly(N-vinylpyrrolidone) (PVP) is used as a stabilizer for the silver clusters. The bulk metal is not converted from the sacrificial anode but comes directly from the electrode.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Silver, Electric properties, Electrochemistry

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Computational studies of possible transition structures in the insertion and windowing mechanisms for the formation of endohedral fullerenes

Article Abstract:

The endohedral material could be removed from the mixture with the parent fullerene by chromatographic techniques and was constant as a reagent in organic reagent. The remaining systems would form a heterofullerenes, but would not converge to structures with endohedral atoms.

Chromatography, Transition state (Chemistry)

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