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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
Bond dissociation energies of organophosphorus compounds : an assessment of contemporary ab initio procedures
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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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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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Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values
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Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons
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Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions
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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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Ab initio study of free-radical polymerization: Polyethylene propagation kinetics
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Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals
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Comparative study of kinetics and reactivity indices of free radical polymerization reactions
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Modeling elementary reactions in coke formation from first principles
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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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Ab initio calculations for hydrocarbons : enthalpy of formation, transition state geometry, and activation energy for radical reactions
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The kinetics of cyclization reactions on polyaromatics from first principles.