Ruben Demuynck
Quick links
Go to A1 Publications / Other Publications / Invited talks / Conference talks / Posters / Funding
Published
2020
Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors , , JACS (Journal of the American Chemical Society) , 142 (13), 6007-6017 , 2020 , IF: 14.695 , 12/172 [Q1]
2019
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes , , Advanced Theory and Simulations , 2 (4), 1800177 , 2019 , IF: 2.951 , 24/71 [Q2]
2018
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks , , Journal of Chemical Theory and Computation , 14 (11), pp 5511–5526 , 2018 , IF: 5.313 , 6/36 [Q1]
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5 , , 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 , , 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 , , Journal of Chemical Theory and Computation , 14 (3), 1186-1197 , 2018 , IF: 5.313 , 6/36 [Q1]
2017
Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations , , 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 , , Molecular Simulation , 41, 16-17, 1311-1328 , 2015 , IF: 1.678 , 99/144 [Q3]
Dissertations
(D1) , Efficient and accurate construction of free energy profiles for flexible metal-organic frameworks through enhanced sampling molecular dynamics simulations , , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 20/02/2019
(D2) , Thermodynamics of adsorption in flexible frameworks with the aid of Monte Carlo simulations , , Supervisor(s): Dr. ir. An Ghysels, Prof. Dr. ir. Veronique Van Speybroeck , 2014
2018
Invited talk
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , 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 , , CHITEL2015 , Torino, Italy , Sun, 26/07/2015 to Fri, 31/07/2015 2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , Hybrid Materials Group , Cambridge, United Kingdom , Wed, 21/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , The Grey Group , Cambridge, United Kingdom , Tue, 20/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , The Goodwin Group , Oxford, United Kingdom , Mon, 22/07/2019
Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , , MMC , Oxford, United Kingdom , Tue, 04/06/2019
2018
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018
A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs , , docMOF Symposium , Raitenhaslach, Germany , Mon, 30/04/2018 to Wed, 02/05/2018
Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy , , From Electrons to Phase Transitions , Vienna, Austria , Wed, 04/04/2018 to Fri, 06/04/2018
2017
Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature , , 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 , , 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 , , DAMP , Montpellier, France , Thu, 17/11/2016
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials , , 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 , , 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 , , IAP PL3 meeting , Mons, Belgium , Thu, 05/02/2015
2020
Construction of a Ready-To-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks , , MolSim 2020 , Amsterdam, The Netherlands , Mon, 06/01/2020 to Fri, 17/01/2020
2019
Manipulation of interlayer interactions in 2D covalent organic frameworks towards increased crystallinity , , EUROMOF2019 , Paris, France , Sun, 27/10/2019 to Wed, 30/10/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , , ML4MS , Helsinki, Finland , Mon, 06/05/2019 to Fri, 10/05/2019
Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations , , MOFSIM 2019 , Ghent, Belgium , Thu, 11/04/2019
Construction of a Ready-to-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks , , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , , MOFSIM , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations , , MOLSIM2019 , Amsterdam, The Netherlands , Thu, 10/01/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , , MOLSIM2019 , Amsterdam, Netherlands , Mon, 07/01/2019 to Fri, 18/01/2019
2018
Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines , , 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 , , 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 , , 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 , , 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 , , 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 , , 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 , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , , 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 , , Flexibility and disorder in Metal-Organic Frameworks , Paris, France , Wed, 03/06/2015 to Fri, 05/06/2015