S.M.J. Rogge

Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials

R. Demuynck, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, V. Van Speybroeck
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

A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck
ISBN/ISSN:
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

S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck
ISBN/ISSN:
Poster

Conference / event / venue 

Theory and Applications of Computational Chemistry 2016
Seattle, WA, USA
Wednesday, 31 August, 2016

Pages

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