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The rise and fall of direct mechanisms in methanol-to-olefin catalysis: An overview of theoretical contributions
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Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons
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Zeolite shape-selectivity in the gem-methylation of aromatic hydrocarbons
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Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions
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Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks
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Ab initio group contribution method for activation energies of hydrogen abstraction reactions
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Ab initio rate coefficients for hydrogen abstraction reactions
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Physisorption of C2-C8 alkenes in H-FAU and H-ZSM-5
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Theoretical study on elementary reaction steps in the methanol-to-olefin process
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Formation of structural defects in Poly(Vinyl Chloride): a microscopic investigation