T. Verstraelen
Modeling the adsorption of guest molecules in flexible metal-organic frameworks via hybrid MC/MD schemes
Exploring the feasibility of MOF/polymer hybrid materials via the development of coarse-grained models
Deriving force fields to describe gas adsorption in nanoporous materials with minimal effort
Assessment of anisotropic dispersion interactions between small molecules
An efficient numerical solver for the Poisson equation in heterogeneous polarizable media
A practical tool for the interpretation of vibrational spectra of molecules and solids
Extracting complete non-covalent force fields from ab initio computed electron densities
ISBN/ISSN:
Poster
Conference / event / venue
Euromat2015
Warschau, Poland
Monday, 21 September, 2015 to Wednesday, 23 September, 2015
Extracting complete non-covalent force fields from ab initio computed electron densities
ISBN/ISSN:
Poster
Conference / event / venue
Quantum Chemistry in Belgium 12
Leuven, Belgium
Tuesday, 16 February, 2016
Metal-organic frameworks under pressure: A thermodynamic exploration
ISBN/ISSN:
Talk
Conference / event / venue
MolSim 2016: Understanding Molecular Simulations
Amsterdam, The Netherlands
Friday, 8 January, 2016