Benchmarking free energy methods for breathing in Metal-Organic Frameworks
ISBN/ISSN:
Poster
Conference / event / venue
MOF2016
Long Beach, CA, USA
Sunday, 11 September, 2016 to Thursday, 15 September, 2016
R. Demuynck
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials
ISBN/ISSN:
Talk
Conference / event / venue
From molecular trajectories to reaction coordinates, Lorentz Center
Leiden, the Netherlands
Monday, 29 August, 2016 to Friday, 2 September, 2016
Temperature dependence of the free energy of nanoporous materials
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights
ISBN/ISSN:
Talk
Conference / event / venue
EUROMAT2015
Warsaw, Poland
Sunday, 20 September, 2015 to Thursday, 24 September, 2015
Temperature dependence of the free energy of nanoporous materials
Predicting the isotherms of adsorption through a combination of molecular simulations and thermodynamic models
Modeling the adsorption of guest molecules in flexible metal-organic frameworks via hybrid MC/MD schemes
Finding appropriate collective variables to describe phase transformations in flexible materials
Diffusion of mixtures of protic molecules and hydrocarbons through small pore zeolites
Clear the way: Effect of linker defects in UiO-66 on the diffusion of CO2/CH4 mixtures
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