T. Verstraelen
Improved force-field approximations of symmetry-adapted perturbation theory
Explicit-electron force fields in the frame of the Modern Theory of Polarization
Ranking molecular crystal structures with many-body expansion QM/MM scheme
Dispersion models with an explicit treatment of monopolar density fluctuations
Error estimation in molecular dynamics simulations: nitrogen impurities in iron with machine learning potentials
Exploring the feasibility of coarse-graining to describe the attractive thermal and mechanical phenomena of flexible and defected metal-organic frameworks
Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis
ISBN/ISSN:
Talk
Conference / event / venue
DAMP
Montpellier, France
Thursday, 17 November, 2016
Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view
ISBN/ISSN:
Poster
Conference / event / venue
EUROMOF 2017
Delft, The Netherlands
Monday, 30 October, 2017
A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks
ISBN/ISSN:
Talk
Conference / event / venue
EUROMAT 2017
Thessaloníki, Greece
Thursday, 21 September, 2017
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