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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
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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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- Conference Paper
- open access
Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime
(2023) EUROMOF 2023. -
- 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
- A2
- open access
Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions
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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
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- Journal Article
- A1
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Crystals springing into action : metal–organic framework CUK-1 as a pressure-driven molecular spring
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- Journal Article
- A1
- open access
Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines
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- Journal Article
- A1
- open access
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
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- Journal Article
- A1
- open access
Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations
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- Journal Article
- A1
- open access
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)
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- 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
Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals