ereprof. dr. Michel Waroquier
work address
Technologiepark Zwijnaarde 903
9052 Zwijnaarde
9052 Zwijnaarde
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- 2017
- Theoretical tool box for a better catalytic understanding
- The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
- Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”
- Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
- 2016
- Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
- On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K
- Ab initio study of the trapping of polonium on noble metals
- Minimal basis iterative stockholder : atoms in molecules for force-field development
- Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: a computational approach
- Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
- Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
- 2015
- Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework
- Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13
- Advances in theory and their application within the field of zeolite chemistry
- Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization