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

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: 4.814, 26/239 [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 (2012), 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

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

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
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

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

(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