ereprof. dr. Michel Waroquier
work address
Technologiepark Zwijnaarde 903
9052 Zwijnaarde
9052 Zwijnaarde
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- 2018
- On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework
- Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
- Thermodynamic insight into stimuli-responsive behavior of soft porous crystals
- Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
- The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
- 2017
- Theoretical tool box for a better catalytic understanding
- The remarkable amphoteric nature of defective UiO-66 in catalytic reactions
- The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
- Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
- Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”
- Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification
- Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
- Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
- Reliably modeling the mechanical stability of rigid and flexible metal-organic frameworks
- 2016
- Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations