R. Demuynck
Extracting kinetic information from advanced computer simulations to investigate the diffusion of protic molecules through small-pore zeolites
Predicting Alkene Cracking Kinetics in Zeolite Catalysts with advanced Molecular Dynamics Techniques
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
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
Remarkable flexible behavior of UiO-66 linkers during the dehydration process and the influence of the created active sites on the reaction mechanisms
ISBN/ISSN:
Poster
Conference / event / venue
Euromof 2017
Delft, The Netherlands
Sunday, 29 October, 2017 to Wednesday, 1 November, 2017
The development of hybrid MC/MD schemes to model the adsorption of guest molecules in flexible metal-organic frameworks
Master of Science in Engineering Physics
2018
High-throughput screening to predict the textural and adsorption properties of covalent organic frameworks using a top-down approach
From data science to physical insight: systematically identifying the collective variables describing phase transformations in flexible materials
Constructing accurate coarse-grained force fields by variational minimization: The subtle balance between accuracy and sparseness
Master of Science in Engineering Physics
2018
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