prof. dr. ir. Toon Verstraelen
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Valence force fields for microporous materials
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Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
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ACKS2: atom-condensed Khon Sham DFT approximated to second order
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Using density functional theory for estimating force field parameters
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Automated parametrization of AMBER force field terms from vibrational analysis with a focus on functionalizing dinuclear zinc(II) scaffolds
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- Journal Article
- A1
- open access
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models
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- Journal Article
- A1
- open access
Assessment of atomic charge models for gas-phase computations on polypeptides
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Introducing BSSE as an extra energy term in molecular dynamics
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- Conference Paper
- C3
- open access
Faster potential energy surfaces: the art of making force fields
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The significance of parameters in charge equilibration models