prof. dr. ir. Veronique Van Speybroeck
- ORCID iD
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0000-0003-2206-178X
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Impact of artificial intelligence on heterogeneous catalysis: general discussion
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The catalysed electrophilic aromatic bromination of benzenes : insights from density functional theory and biased molecular dynamics simulations
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- Journal Article
- A1
- open access
Engineering adsorption selectivity in MFI zeolites through suppression of silanol-driven water competition for efficient acetone capture
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- Journal Article
- A1
- open access
The effect of the A-site cation on the phase transition temperature of metal halide perovskites
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- Journal Article
- A1
- open access
A novel NPT thermodynamic integration scheme to derive rigorous Gibbs free energies for crystalline solids
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- Journal Article
- A1
- open access
A consistent dynamics view on nanoporous catalysts in action across length and time scales
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- Journal Article
- A1
- open access
First-principles simulations of chemical transformations in nanoporous materials and industrial catalysts
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Computational screening of zeolitic imidazolate frameworks for optical sensing of VOCs via refractive index modulation
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- Journal Article
- A1
- open access
Diamine grafting of pyrazole-based MOF-303 for diluted-source CO2 capture
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Dynamic evolution and stability of ketenes in MAPO-18 (M = Si or Mg) : molecular insights into the reaction mechanism for CO2-to-hydrocarbons