M. Waroquier

Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

S.M.J. Rogge, J. Wieme, R. Demuynck, S. Vandenhaute, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, V. Van Speybroeck
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Talk

Conference / event / venue 

MOF2018
Auckland, New Zealand
Sunday, 9 December, 2018 to Thursday, 13 December, 2018

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
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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
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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

Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks

J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck
ISBN/ISSN:
Talk

Conference / event / venue 

Congrès français des MOFs
Paris, France
Wednesday, 16 May, 2018 to Thursday, 17 May, 2018

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