S.M.J. Rogge
Extracting kinetic information from advanced computer simulations to investigate the diffusion of protic molecules through small-pore zeolites
From a dense to a sponge-like structure at high pressures: unravelling the counter-intuitive behaviour of zinc cyanide
Exploring the feasibility of coarse-graining to describe the attractive thermal and mechanical phenomena of flexible and defected metal-organic frameworks
The development of advanced computer simulations to accurately predict the acidity of nanoporous materials
Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy
ISBN/ISSN:
Talk
Conference / event / venue
From Electrons to Phase Transitions
Vienna, Austria
Wednesday, 4 April, 2018 to Friday, 6 April, 2018
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
ISBN/ISSN:
Poster
Conference / event / venue
NCCC XIX
Noordwijkerhout,The Netherlands
Monday, 5 March, 2018 to Wednesday, 7 March, 2018
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
On the importance of NQEs in modelling the structural properties and thermal expansion of MOF-5
ISBN/ISSN:
Poster
Conference / event / venue
MolSim 2018
Amsterdam, The Netherlands
Thursday, 11 January, 2018
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach
ISBN/ISSN:
Poster
Conference / event / venue
MolSim 2018
Amsterdam, The Netherlands
Thursday, 11 January, 2018
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