L. Vanduyfhuys

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
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Talk

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

Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy

K. Lejaeghere, J. Wieme, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, G. Kresse, V. Van Speybroeck
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Talk

Conference / event / venue 

From Electrons to Phase Transitions
Vienna, Austria
Wednesday, 4 April, 2018 to Friday, 6 April, 2018

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