A. Ghysels
Adsorption energies of isobutene cracking intermediates in zeolites: how accurately can they be determined by first-principle methods
Diffusion of O2 in cell membranes
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Poster
Conference / event / venue
Chemical Research in Flanders Symposium (CRF-1)
Blankenberge, Belgium
Monday, 24 October, 2016 to Wednesday, 26 October, 2016
Benchmarking free energy methods for breathing in Metal-Organic Frameworks
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Poster
Conference / event / venue
MOF2016
Long Beach, CA, USA
Sunday, 11 September, 2016 to Thursday, 15 September, 2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity
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Poster
Conference / event / venue
MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds
Long Beach, CA, USA
Monday, 12 September, 2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity
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Poster
Conference / event / venue
Theory and Applications of Computational Chemistry 2016
Seattle, WA, USA
Wednesday, 31 August, 2016
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration
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Talk
Conference / event / venue
DAMP
Montpellier, France
Monday, 18 July, 2016
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights
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Talk
Conference / event / venue
EUROMAT2015
Warsaw, Poland
Sunday, 20 September, 2015 to Thursday, 24 September, 2015
Diffusion in nanoporous materials: Assessing the long time scale from short molecular dynamics trajectories
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Talk
Conference / event / venue
ACS - Division of Computers in Chemistry
San Diego, USA
Sunday, 13 March, 2016 to Thursday, 17 March, 2016
Where classical meets quantum: developing diagnostic tools for mass transport simulations at the atomic scale
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