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Synthesis, characterization and sorption properties of NH₂-MIL-47
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- Journal Article
- A1
- open access
The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene
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A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47
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First principle kinetic studies of zeolite-catalyzed methylation reactions
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- Conference Paper
- C3
- open access
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47
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Catalytic and molecular separation properties of Zeogrids and Zeotiles
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Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
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- Journal Article
- A1
- open access
Hydrogen radical additions to unsaturated hydrocarbons and the reverse β-scission reactions: modeling of activation energies and pre-exponential factors
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Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions
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- Journal Article
- A1
- open access
The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation
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- Conference Paper
- C1
- open access
The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene
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Theoretical insights on methylbenzene side-chain growth in ZSM-5 zeolites for methanol-to-olefin conversion
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- Conference Paper
- C1
- open access
Resonance stabilization during the group additive modeling of the kinetics of hydrogen abstraction from hydrocarbons
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Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks
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First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals
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- Journal Article
- A1
- open access
Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors
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Tackling the methanol-to-olefin problem through theoretical calculations : direct mechanisms vs. hydrocarbon pool model
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Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values
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Refinement of the supramolecular concept in methanol-to-olefin catalysis
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Modeling elementary reactions in coke formation from first principles
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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
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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
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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