Benchmarking free energy methods for breathing in Metal-Organic Frameworks
ISBN/ISSN:
Poster
Conference / event / venue
IAP Annual Meeting
Hasselt, Belgium
Friday, 11 September, 2015
R. Demuynck
Explicit sampling of the unit cell shape for a more accurate estimation of the free energy profile for flexible crystals
Master of Science in Physics and Astronomy
2016
Diffusion channels for small molecules in nanoporous systems with blocked sites
Master of Science in Engineering Physics
2016
Benchmarking free energy methods for breathing in Metal-Organic Frameworks
ISBN/ISSN:
Poster
Conference / event / venue
Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials
Berlin, Germany
Monday, 13 July, 2015 to Thursday, 23 July, 2015
Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights
ISBN/ISSN:
Keynote
Conference / event / venue
CHITEL2015
Torino, Italy
Sunday, 26 July, 2015 to Friday, 31 July, 2015
Modeling breathing of Mil-53: from force fields to thermodynamic insights
ISBN/ISSN:
Poster
Conference / event / venue
Flexibility and disorder in Metal-Organic Frameworks
Paris, France
Wednesday, 3 June, 2015 to Friday, 5 June, 2015
Molecular-level understanding of phase transformations and free energy profiles of flexible materials
A thermodynamic approach to efficient sampling of the unit cell shape for flexible crystals
Diffusion channels for small molecules in nanoporous systems with blocked sites
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights
ISBN/ISSN:
Talk
Conference / event / venue
IAP PL3 meeting
Mons, Belgium
Thursday, 5 February, 2015
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