Ruben Demuynck
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- Journal Article
- A1
- open access
Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors
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Efficient and accurate construction of free energy profiles for flexible metal-organic frameworks through enhanced sampling molecular dynamics simulations
(2019) -
- Journal Article
- A1
- open access
Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
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- Journal Article
- A1
- open access
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5
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- Journal Article
- A1
- open access
Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
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- Journal Article
- A1
- open access
The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
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- Journal Article
- A1
- open access
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework
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- Journal Article
- A1
- open access
Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
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- Journal Article
- A1
- open access
Semi-analytical mean-field model for predicting breathing in metal–organic frameworks