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Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
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Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach
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Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions
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Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment
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Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics
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Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34
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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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The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison
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The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study
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Ab initio group contribution method for activation energies of hydrogen abstraction reactions