Ruben Demuynck

A1 publications

2019

Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes, S.M.J. Rogge, R. Goeminne, R. Demuynck, J.J. Gutiérrez-Sevillano, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, T. Verstraelen, V. Van Speybroeck, Advanced Theory and Simulations, 2 (4), 1800177, 2019

2018

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks, R. Demuynck, J. Wieme, S.M.J. Rogge, K. Dedecker, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Journal of Chemical Theory and Computation, 14 (11), pp 5511–5526, 2018, IF: 5.399, 5/36 [Q1]
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5, P. Cnudde, K. De Wispelaere, L. Vanduyfhuys, R. Demuynck, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, ACS Catalysis, 8, 9579 − 9595, 2018, IF: 11.384, 11/145 [Q1]
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework, J. Hajek, C. Caratelli, R. Demuynck, K. De Wispelaere, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Chemical Science, 9 (10), 2723-2732, 2018, IF: 8.688, 17/166 [Q1]
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks, S.M.J. Rogge, S. Caroes, R. Demuynck, M. Waroquier, V. Van Speybroeck, A. Ghysels, Journal of Chemical Theory and Computation, 14 (3), 1186-1197, 2018, IF: 5.399, 5/36 [Q1]

2017

Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, M. Waroquier, V. Van Speybroeck, Journal of Chemical Theory and Computation (JCTC), 13 (12), 5861-5873, 2017, IF: 5.399, 5/36 [Q1]

2015

Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, R. Demuynck, V. Van Speybroeck, Molecular Simulation, 41, 16-17, 1311-1328, 2015, IF: 1.678, 99/144 [Q3]

A2 publications

B publications

P1 publications

Keynote / Plenary / Invited talks

2018

Invited talk

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, CECAM workshop: Multi-scale modelling of flexible and disordered porous materials, Paris, France, Mon, 11/06/2018 to Wed, 13/06/2018

2015

Keynote

Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck, CHITEL2015, Torino, Italy, Sun, 26/07/2015 to Fri, 31/07/2015

Talks

2017

Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature, J. Hajek, K. De Wispelaere, R. Demuynck, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study, S. Bailleul, K. De Wispelaere, R. Demuynck, V. Van Speybroeck, Europacat 2017, Florence, Italy, Sun, 27/08/2017 to Thu, 31/08/2017

2016

Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, J. Wieme, A. Ghysels, T. Verstraelen, G. Maurin, R. Schmid, M. Waroquier, V. Van Speybroeck, DAMP, Montpellier, France, Thu, 17/11/2016
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, From molecular trajectories to reaction coordinates, Lorentz Center , Leiden, the Netherlands, Mon, 29/08/2016 to Fri, 02/09/2016

2015

Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMAT2015, Warsaw, Poland, Sun, 20/09/2015 to Thu, 24/09/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights, L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, S.M.J. Rogge, R. Demuynck, R. Schmid, M. Waroquier, V. Van Speybroeck, IAP PL3 meeting, Mons, Belgium, Thu, 05/02/2015

Posters

2018

Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines, E. Van den Broeck, B. Verbraeken, P. Cnudde, K. Dedecker, R. Demuynck, T. Verstraelen, L. Vanduyfhuys, S. Catak, R. Hoogenboom, V. Van Speybroeck, Cecam Workshop - Frontiers and challenges of computing metals for biochemical, medical and technological applications, Paris, France, Wed, 11/07/2018 to Fri, 13/07/2018

2017

Remarkable flexible behavior of UiO-66 linkers during the dehydration process and the influence of the created active sites on the reaction mechanisms, J. Hajek, K. De Wispelaere, R. Demuynck, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck, Euromof 2017, Delft, The Netherlands , Sun, 29/10/2017 to Wed, 01/11/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study, S. Bailleul, K. De Wispelaere, J. Hajek, R. Demuynck, V. Van Speybroeck, XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII), Noordwijkerhout, The Netherlands, Mon, 06/03/2017 to Wed, 08/03/2017
Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, MARVEL School on Variationally Enhanced Sampling 2017, Lugano, Switzerland, Tue, 14/02/2017 to Fri, 17/02/2017
The importance of unit cell fluctuations for free energy profiles of flexible crystals, S. Caroes, S.M.J. Rogge, R. Demuynck, L. Vanduyfhuys, V. Van Speybroeck, A. Ghysels, MolSim 2017, Amsterdam The Netherlands, Mon, 09/01/2017 to Fri, 20/01/2017

2016

Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, MOF2016 , Long Beach, CA, USA, Sun, 11/09/2016 to Thu, 15/09/2016

2015

Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, IAP Annual Meeting, Hasselt, Belgium, Fri, 11/09/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, Germany, Mon, 13/07/2015 to Thu, 23/07/2015
Modeling breathing of Mil-53: from force fields to thermodynamic insights, L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, R. Schmid, G. Maurin, M. Waroquier, V. Van Speybroeck, Flexibility and disorder in Metal-Organic Frameworks, Paris, France, Wed, 03/06/2015 to Fri, 05/06/2015

Dissertations

(D2), Thermodynamics of adsorption in flexible frameworks with the aid of Monte Carlo simulations, R. Demuynck, Supervisor(s): Dr. ir. An Ghysels, Prof. Dr. ir. Veronique Van Speybroeck, 2014