Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks
Fri, 25/05/2018
Faculty of Engineering and Architecture, Jozef Plateaustraat, Ghent
S.M.J. Rogge
Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics
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Talk
Conference / event / venue
Research stay @ COSMO-EPFL
Lausanne, Switzerland
Tuesday, 7 February, 2017
The importance of unit cell fluctuations for free energy profiles of flexible crystals
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Poster
Conference / event / venue
MolSim 2017
Amsterdam The Netherlands
Monday, 9 January, 2017 to Friday, 20 January, 2017
High-throughput screening to predict the textural and adsorption properties of covalent organic frameworks using a top-down approach
Exploring the feasibility of MOF/polymer hybrid materials via the development of coarse-grained models
The development of hybrid MC/MD schemes to model the adsorption of guest molecules in flexible metal-organic frameworks
Constructing accurate coarse-grained force fields by variational minimization: The subtle balance between accuracy and sparseness
Transport modeling for novel organic solvent nanofiltration membranes
From data science to physical insight: systematically identifying the collective variables describing phase transformations in flexible materials
Including nuclear quantum effects via path integral techniques to accurately model breathing in metal-organic frameworks
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