Louis Vanduyfhuys

FWO postdoc (EA17)
+32 (0)9 264 65 60
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903 (from January 1, 2019: Technologiepark 46)​, 9052 Zwijnaarde
Office n°028

My research can be summarized in the following figure:

Methodology:

  • Force field development
  • I develop accurate force fields that mimic the quantum mechanical behaviour of the system. This is achieved by fitting force fields to reproduce the ab initio geometry and Hessian in equilibrium. The research resulted in a program (QuickFF) to quickly derive accurate force fields from ab initio input.

  • Advanced Molecular Dynamics and Monte Carlo techniques
  • The force fields are then used in Molecular Dynamics (MD) and Monte Carlo (MC) simulations to generate trajectories that efficiently sample the phase space of the system. Depending on the molecular properties we are interested in, more advance ensembles and techniques are required.

  • Thermodynamics and Statistical Physics
  • Once we dispose of trajectories that efficiently sample the phase space, we can use them to compute several thermodynamic properties such as thermal energy, entropy, heat capacity, equilibrium volume, ... Calculating the entropy is not straightforward and requires advanced MD techniques such as thermodynamic integration, free energy perturbation, metadynamics, ... I also develop (semi-)analytical models that can easily transform the computed input data between different ensembles. As such, we are able to constraint the system to satisfy realistic experimental conditions.

Applications:

Most of my research is applied to Metal-Organic Frameworks (MOFs), which are a relatively recent class of hybrid materials consisting of inorganic metal clusters connected to each other by means of organic linkers. This results in periodic frameworks (crystals) with pores of several nanometers (nanoporous). MOFs have some very attractive applications such as detection, separation and detection of gasses, catalysis of chemical reactions, nanosprings and nano shock absorbers, drug delivery system, ... . Furthermore, some of these MOFs are very flexible and can expand or shrink under influence of external stimuli such as mechanical pressure, temperature, adsorption of guest molecules, ... this phenomenon is called breathing. To describe this breathing on a large scale, one requires accurate force fields to generate the microscopic data and one also requires thermodynamic models to impose realistic working conditions.

A1 publications

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]
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks, L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck, Journal of Computational Chemistry, 39 (16), p. 999-1011, 2018, IF: 3.229, 53/166 [Q2]
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach, A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck, Journal of Physical Chemistry C, 122, 5, 2734-2746, 2018, IF: 4.484, 54/285 [Q1]
Thermodynamic insight into stimuli-responsive behavior of soft porous crystals, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck, Nature Communications, 9, 1, 204, 2018, IF: 12.353, 3/64 [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]
Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration, P. Ramaswamy, J. Wieme, E. Alvarez, L. Vanduyfhuys, J.-P. Itié, P. Fabry, V. Van Speybroeck, C. Serre, P.G. Yot, G. Maurin, Journal of Materials Chemistry A, 5 (22), 11047-11054, 2017, IF: 8.867, 4/92 [Q1]

2016

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, Chemistry of Materials, 28 (16), 5721-5732, 2016, IF: 9.466, 15/275 [Q1]
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, Journal of Physical Chemistry C, 120 (27), 14934-14947, 2016, IF: 4.536, 43/275 [Q1]
Is the error on first-principles volume predictions absolute or relative?, K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier, Computational Materials Science, 117, 390-396, 2016, IF: 2.086, 100/271 [Q2]
Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development, T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers, Journal of Chemical Theory and Computation (JCTC), 12(8), 3894-3912, 2016, IF: 5.301, 5/35 [Q1]
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K, J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Journal of Catalysis, 340, 227 - 235, 2016, IF: 7.354, 4/135 [Q1]
Vibrational fingerprint of the absorption properties of UiO-type MOF materials, A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet, Theoretical Chemistry Accounts, 135, 4, 102, 2016, IF: 1.806, 92/144 [Q3]
A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation, B. Bueken, F. Vermoortele, M.J. Cliffe, M.T. Wharmby, D. Foucher, J. Wieme, L. Vanduyfhuys, C. Martineau, N. Stock, F. Taulelle, V. Van Speybroeck, A.L. Goodwin, D. De Vos, Chemistry - A European Journal, 2016, 22, 1-5, 2016, IF: 5.771, 24/163 [Q1]
Mechanical energy storage performance of an aluminum fumarate metal-organic framework, P.G. Yot, L. Vanduyfhuys, E. Alvarez, J. Rodriguez, J.-P. Itié, P. Fabry, N. Guillou, T. Devic, P.L. Llewellyn, V. Van Speybroeck, C. Serre, G. Maurin, Chemical Science, 7, 446-450, 2016, IF: 9.144, 14/163 [Q1]

2015

A comparison of barostats for the mechanical characterization of metal-organic frameworks, S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, Journal of Chemical Theory and Computation (JCTC), 11 (12), 5583-5597, 2015, IF: 5.301, 5/35 [Q1]
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction, T. Bogaerts, L. Vanduyfhuys, D.E.P. Vanpoucke, J. Wieme, M. Waroquier, P. Van der Voort, V. Van Speybroeck, CrystEngComm, 17, 8612–8622, 2015, IF: 3.849, 4/26 [Q1]
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]
QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck, Journal of Computational Chemistry, 36, 13, 1015–1027, 2015, IF: 3.648, 40/163 [Q1]

2014

Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al), P.G. Yot, Z. Boudene, J. Macia, D. Granier, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, T. Devic, C. Serre, G. Ferey, N. Stock, G. Maurin, Chemical Communications, 50, 9462-9464, 2014, IF: 6.834, 20/157 [Q1]

2013

On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53, A. Ghysels, L. Vanduyfhuys, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Smit, Journal of Physical Chemistry C, 117, 11540-11554, 2013, IF: 4.835, 29/251 [Q1]

2012

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol, M. Van Houteghem, T. Verstraelen, A. Ghysels, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Journal of Chemical Physics, 137 (10), 104506, 2012, IF: 3.164, 8/34 [Q1]
Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al), L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, Journal of Chemical Theory and Computation (JCTC), 8 (9), 3217-3231, 2012, IF: 5.309, 3/34 [Q1]

A2 publications

B publications

2017

Modelling and Simulation in the Science of Micro- and Meso-Porous Materials, K. De Wispelaere, L. Vanduyfhuys, V. Van Speybroeck, Elsevier, ISBN 9780128050576, 2017

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

2016

Invited talk

Density-functional theory and experiment: a match made in heaven or in hell?, K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, the Delta collaboration, S. Cottenier, EMN Meeting 2016 on Computation and Theory, Las Vegas, NV, USA, Mon, 10/10/2016 to Fri, 14/10/2016

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

Invited talk

DFT and experiment: a match made in heaven or in hell?, K. Lejaeghere, L. Vanduyfhuys, V. Van Speybroeck, S. Cottenier, Abidev2015, Liège, Belgium, Tue, 28/04/2015 to Thu, 30/04/2015

Talks

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, Congrès français des MOFs, Paris, France, Wed, 16/05/2018 to Thu, 17/05/2018
Variational Hirshfeld Partitioning & Weak Interactions, T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers, visit Fredy Manbey, Bristol, UK, 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, S.M.J. Rogge, J. Wieme, R. Demuynck, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck, 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, K. Lejaeghere, J. Wieme, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, G. Kresse, V. Van Speybroeck, From Electrons to Phase Transitions, Vienna, Austria, Wed, 04/04/2018 to Fri, 06/04/2018
Intermolecular interactions with coarse-grained electron densities, T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers, Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel, Basel, Switzerland, Tue, 03/04/2018 to Thu, 05/04/2018
From electron densities to inter-molecular force felds, T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers, ACS National Meeting, New Orleans, US, Sun, 18/03/2018 to Thu, 22/03/2018

2017

Non-covalent force feld expressed in terms of spherical density functons, T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers, Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group, Berlin, Germany, Wed, 13/12/2017 to Fri, 15/12/2017
Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck, EuroMOF 2017, Delft, The Netherlands, Tue, 31/10/2017
A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloníki, Greece, Thu, 21/09/2017
Impact of the mechanical pressure under various conditions on the flexibility of various metal-organic frameworks, P.G. Yot, P. Ramaswamy, J. Wieme, L. Vanduyfhuys, C. Serre, V. Van Speybroeck, G. Maurin, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, Thermodynamics 2017, Edinburgh, UK, Wed, 06/09/2017
Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics, J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Research stay @ COSMO-EPFL, Lausanne, Switzerland, Tue, 07/02/2017

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
Density-functional theory and experiment: a match made in heaven or in hell?, K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, S. Cottenier, ICAMM 2016, Rennes, France, Mon, 05/09/2016 to Wed, 07/09/2016
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
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, DAMP, Montpellier, France, Mon, 18/07/2016
Constructing complete non-covalent force fields based on ab initio monomer densities, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, T. Verstraelen, Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride (CO), US, Tue, 12/07/2016 to Sat, 16/07/2016
Constructing complete non-covalent force fields based on ab initio monomer densities, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, T. Verstraelen, Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future, Brussels, Belgium, Tue, 05/04/2016 to Fri, 08/04/2016
Force fields derived from electronic structure computations, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”, Ghent, Belgium, Tue, 01/03/2016
Metal-organic frameworks under pressure: A thermodynamic exploration, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, MolSim 2016: Understanding Molecular Simulations, Amsterdam, The Netherlands, Fri, 08/01/2016

2015

Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, Chemical Physics Symposium, Waterloo, ON, Canada, Fri, 06/11/2015 to Sun, 08/11/2015
Recent Developments in Hirshfeld Density Partitioning Methods, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, FEMS EUROMAT 2015, 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, 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

2014

Modeling Electrostatic Penetration Effects with Atoms in Molecules, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, Symposium on Molecular Electrostatic Potentials, Brussels, Belgium, Wed, 22/10/2014
An efficient protocol to derive reliable additive nonbonding force fields, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, Chili, Mon, 13/10/2014 to Tue, 14/10/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal-Organic Frameworks from Ab Initio Input, L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, Telluride Workshop on Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride, Colorado, United States, Sun, 15/06/2014 to Thu, 19/06/2014
COK-18, A chain-like POSiSil, S. Smet, S. Vandenbrande, P. Verlooy, L. Joos, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, J.A. Martens, Annual IAP - WP2 Meeting (P7/05), Gent, Belgium, Wed, 05/02/2014

2013

A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials, L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck, MACADEMIA Annual Meeting, Brussels, Belgium, Mon, 10/06/2013 to Tue, 11/06/2013
Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials, L. Vanduyfhuys, A. Ghysels, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, IAP P7/05 Platform 3 meeting, Namur, Belgium, Thu, 10/01/2013

2012

Valence Force Fields for Microporous Materials, T. Verstraelen, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, ICTAC-14, Vlissingen, The Netherlands, p. 114-115, Tue, 26/06/2012 to Sat, 30/06/2012

2010

Development of reliable force fields for metal-organic frameworks, L. Vanduyfhuys, IAP-WP3 meeting, Leuven, Belgium, Thu, 16/09/2010

Posters

2018

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach, A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, S.M.J. Rogge, J. Wieme, P. Van der Voort, H. Vrielinck, V. Van Speybroeck, MolSim 2018, Amsterdam, The Netherlands, Thu, 11/01/2018

2017

Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMOF 2017, Delft, The Netherlands, Mon, 30/10/2017
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach, A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck, EUROMOF 2017, Delft, The Netherlands, Mon, 30/10/2017
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

A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, CA, USA, Mon, 12/09/2016
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, CA, USA, Mon, 12/09/2016
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
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, Theory and Applications of Computational Chemistry 2016, Seattle, WA, USA, Wed, 31/08/2016
Ab initio computed AIM densities as the basis for complete non-covalent force fields, S. Vandenbrande, M. Waroquier, L. Vanduyfhuys, V. Van Speybroeck, T. Verstraelen, Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids, Nancy, France, Mon, 20/06/2016 to Thu, 23/06/2016
Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, S. Vandenbrande, V. Van Speybroeck, CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application, Lausanne, Switzerland, Mon, 13/06/2016 to Fri, 17/06/2016
Extracting complete non-covalent force fields from ab initio computed electron densities, S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Quantum Chemistry in Belgium 12, Leuven, Belgium, Tue, 16/02/2016
Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Quantum Chemistry in Belgium 12, Leuven, Belgium, Tue, 16/02/2016
Advanced molecular simulations to accurately characterize metal-organic frameworks, J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck, MolSim, Amsterdam, Netherlands, Mon, 04/01/2016 to Fri, 15/01/2016

2015

Extracting complete non-covalent force fields from ab initio computed electron densities, S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Euromat2015, Warschau, Poland, Mon, 21/09/2015 to Wed, 23/09/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks, J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, IAP Annual Meeting, Hasselt, Belgium, Fri, 11/09/2015
Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density, T. Verstraelen, L. Vanduyfhuys, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, Annual IAP 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, 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
A comparison of barostats for the mechanical characterisation of MOFs, S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, G. Maurin, 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
Advanced molecular simulations to accurately characterize metal-organic frameworks, J. Wieme, L. Vanduyfhuys, K. Lejaeghere, 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
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks, S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck, MolSim 2015: Understanding Molecular Simulations, Amsterdam, The Netherlands, Mon, 05/01/2015 to Fri, 16/01/2015

2014

On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks, S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck, International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30), Tokyo, Japan, Mon, 10/11/2014 to Tue, 11/11/2014
QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck, Workshop on Force Fields: From Atoms to Materials, Jülich, Germany, Mon, 03/11/2014 to Wed, 05/11/2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks, S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck, Workshop on Force Fields: From Atoms to Materials, Jülich, Germany, Mon, 03/11/2014 to Wed, 05/11/2014
Complete non-bonding force field derived from monomer electron densities, S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Workshop on Force Fields: From Atoms to Materials, Jülich, Germany, Mon, 03/11/2014 to Wed, 05/11/2014
Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil, S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck, Meeting of the Dutch Zeolite Association: on Hybrids and zeolites, Ghent, Belgium, Tue, 07/10/2014
An efficient protocol to derive reliable additive nonbonding force fields, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, WATOC 2014, Santiago de Chile, Chile, Sun, 05/10/2014 to Fri, 10/10/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, MOF2014, Kobe, Japan, Sun, 28/09/2014 to Wed, 01/10/2014
An efficient protocol to derive reliable additive nonbonding force fields, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, Annual IAP Meeting (P7/05), Louvain-La-Neuve, Belgium, Fri, 19/09/2014
Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil, S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck, Annual IAP Meeting (P7/05), Louvain-La-Neuve, Belgium, Fri, 19/09/2014

2013

A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials, L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input, L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013

2012

Ab initio parametrised force field for the flexible Metal-Organic Framework MIL-53(Al), L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, MOF2012, Edinburgh, United Kingdom, Sun, 16/09/2012 to Wed, 19/09/2012
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, A. Ghysels, M. Waroquier, V. Van Speybroeck, MOF2012, Edinburgh UK, Sun, 16/09/2012 to Wed, 19/09/2012
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, ICTAC-14, Vlissingen, The Netherlands, Tue, 26/06/2012 to Sat, 30/06/2012
Using density functional theory for estimating force field parameters, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, DFTM2012, Ghent University, Het Pand, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012

2010

Developement of reliable force fields for molecular simulations of metal-organic frameworks, L. Vanduyfhuys, FirW PhD symposium 2010, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 01/12/2010
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, MOF2010 conference, Marseille, France, Sun, 05/09/2010 to Wed, 08/09/2010

Dissertations

(D1), Insights in the Behaviour of Metal-Organic Frameworks through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis, L. Vanduyfhuys, Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, 04/11/2015
(D2), Ontwikkeling van betrouwbare krachtvelden voor moleculaire simulaties van metaal-organische roosters, L. Vanduyfhuys, Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier, 2010