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Hydrocarbon bond dissociation enthalpies: From substituted aromatics to polyaromatics
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Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization
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Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process
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Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons
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What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process?
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Elementary reactions in the MTO process: are we finally on the right track?
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Theoretical study on the effect of methylene functionalization in zeolites
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Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process
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Theoretical study on elementary reactions in the methanol-to-olefin process
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Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals
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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