Louis Vanduyfhuys

PhD-FWO Fellow (EA17)
+32 (0)9 264 65 60
Technologiepark 903, 9052 Zwijnaarde
Office n°028

Research interests 

  • Force field development
  • Thermodynamics and Statistical Physics
  • Metal organic frameworks

A1 publications

Submitted / In revision / In press

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, Journal of Computational Chemistry, In revision, 2014, IF:3.601, 36/148 [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: 6.718, 20/148 [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

P1 publications

Invited talks

Talks

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, wo, 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, ma, 13/10/2014 tot di, 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, zo, 15/06/2014 tot do, 19/06/2014

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, ma, 10/06/2013 tot di, 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, do, 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, di, 26/06/2012 tot za, 30/06/2012

2010

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

Posters

2014

On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks, S. 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, ma, 10/11/2014 tot di, 11/11/2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks, S. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck, Workshop on Force Fields: From Atoms to Materials, Jülich, Germany, ma, 03/11/2014 tot wo, 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, ma, 03/11/2014 tot wo, 05/11/2014
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, ma, 03/11/2014 tot wo, 05/11/2014
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, zo, 05/10/2014 tot vr, 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, zo, 28/09/2014 tot wo, 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, vr, 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, vr, 19/09/2014

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, wo, 18/09/2013
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, wo, 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, zo, 16/09/2012 tot wo, 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, zo, 16/09/2012 tot wo, 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, di, 26/06/2012 tot za, 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, zo, 01/04/2012 tot vr, 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, wo, 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, zo, 05/09/2010 tot wo, 08/09/2010

Dissertations

(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