T. Verstraelen

A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs

S.M.J. Rogge, J. Wieme, R. Demuynck, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck
ISBN/ISSN:
Talk

Conference / event / venue 

docMOF Symposium
Raitenhaslach, Germany
Monday, 30 April, 2018 to Wednesday, 2 May, 2018

Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

S.M.J. Rogge, R. Demuynck, A. De Vos, K. Hendrickx, K. Lejaeghere, G. Maurin, S. Vandenbrande, S. Vandenhaute, P. Van der Voort, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck
ISBN/ISSN:
Invited talk

Conference / event / venue 

CECAM workshop: Multi-scale modelling of flexible and disordered porous materials
Paris, France
Monday, 11 June, 2018 to Wednesday, 13 June, 2018

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