prof. dr. ir. Louis Vanduyfhuys
- ORCID iD
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0000-0001-6747-3388
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Theoretical understanding and insights on flexible metal–organic frameworks
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Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime
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High-throughput screening of covalent organic frameworks for carbon capture using machine learning
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- Conference Paper
- C3
- open access
Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime
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- Journal Article
- A1
- open access
OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking
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- Journal Article
- A1
- open access
Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations
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- Journal Article
- A1
- open access
DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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Applying classical Density Functional Theory to efficiently characterize adsorption of (non-)spherically symmetric guests in MOFs
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- Conference Paper
- C3
- open access
Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation
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- Conference Paper
- C3
- open access
Force field based GCMC simulation for characterisation of adsorption and separation in MOFs