Toon Verstraelen
0000-0001-9288-5608
8 papers found
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DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials
Super-ions of sodium cations with hydrated hydroxide anions: inorganic structure-directing agents in zeolite synthesis
Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines
Ab Initio Evaluation of Henry Coefficients Using Importance Sampling
Multiscale partial charge estimation on graphene for neutral, doped and charged flakes
Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields
The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
Direct computation of parameters for accurate polarizable force fields
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