prof. dr. ir. Toon Verstraelen
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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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Critical analysis of the accuracy of models predicting or extracting liquid structure information
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- Conference Paper
- C3
- open access
Charge transfer in polarizable force fields: importance of the electronic kinetic energy
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- Conference Paper
- C3
- open access
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability
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Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields
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- Journal Article
- A1
- open access
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
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- Conference Paper
- C3
- open access
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials
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New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3) : synthesis, characterization, and CO2 adsorption properties
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Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics
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Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties