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DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites
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Modeling elementary reactions in coke formation from first principles
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Calculations of hydrocarbon bond dissociation energies in a computationally efficient way
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Modeling elementary reactions in coke formation from first principles
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Ab initio group contribution method for activation energies for radical additions
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Reactivity indices for radical reactions involving polyaromatics
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Reactivity and aromaticity of polyaromatics in radical cyclization reactions
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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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Ab initio study on elementary radical reactions in coke formation
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Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes using internal rotations