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B3LYP quantum chemical molecular dynamic

Abstract The chemical activation of light alkanes by acidic zeolites was studied by a combined Classical Mechanics/Quantum Mechanics approach. The diffusion and adsorption steps were investigated by Molecular Mechanics, Molecular Dynamics and Monte Carlo simulations. The chemical reactions step was studied at the DPT (B3LYP) level with 6-31IG basis sets and 3T and 5T clusters to represent the acid site ofthe zeolite. [Pg.39]

See other pages where B3LYP quantum chemical molecular dynamic is mentioned: [Pg.43]    [Pg.274]    [Pg.389]    [Pg.6]    [Pg.27]    [Pg.51]    [Pg.145]    [Pg.332]    [Pg.527]    [Pg.214]    [Pg.6]    [Pg.99]    [Pg.233]    [Pg.2]    [Pg.97]    [Pg.157]   


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