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Ab initio group contribution method for activation energies of hydrogen abstraction reactions
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Adsorption of cyclohexadiene, cyclohexene and cyclohexane on Pt(111)
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Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals
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First-principles based kinetic model for the hydrogenation of toluene
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First principles based kinetic model for the hydorgenation of aromatic compounds
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Ab initio group contribution method for activation energies for radical additions
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Steam cracking: from molecule to furnace
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Ab initio calculations for hydrocarbons : enthalpy of formation, transition state geometry, and activation energy for radical reactions
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Steam cracking: from molecule to furnace
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Density functional theory analysis of benzene (De)hydrogenation on Pt(111): Addition and removal of the first two H-atoms