Toon Verstraelen

Assistant professor (WE05)
+32 (0)9 264 65 56
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903, 9052 Zwijnaarde
Office n°021

Force-field model development

Atoms-in-molecules schemes

Polarizable force fields

Other topics of interest

Software development

See CMM Software for more details

Active research collaborations

A1 publications

2018

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]

2017

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields, S. Vandenbrande, T. Verstraelen, J. J. Gutierrez-Sevillano, M. Waroquier, V. Van Speybroeck, Journal of Physical Chemistry C, 121 (45), 25309-25322, 2017, IF: 4.536, 43/275 [Q1]
Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM, S. Rabi, A.H.G. Patel, S.K. Burger, T. Verstraelen, P.W. Ayers, Structural Chemistry, 28 (5), 1501-1511, 2017, IF: 1.582, 94/166 [Q3]
The local response of global descriptors, F. Heidar-Zadeh, S. Fias, E. Vohringer-Martinez, T. Verstraelen, P.W. Ayers, Theoretical Chemistry Accounts, 136 (1), 19, 2017, IF: 1.890, 86/145 [Q3]
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen, Journal of Chemical Theory and Computation (JCTC), 13 (1), 161–179, 2017, IF: 5.245, 4/35 [Q1]

2016

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory, F. Heidar-Zadeh, R.A. Miranda-Quintana, T. Verstraelen, P. Bultinck, P.W. Ayers, A. Buekenhoudt, Journal of Chemical Theory and Computation (JCTC), 12 (12), 5777–5787, 2016, IF: 5.301, 5/35 [Q1]
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]
eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons within Reactive Force Field Simulations, Md M. Islam, G. Kolesov, T. Verstraelen, E. Kaxiras, A.C.T. van Duin, Journal of Chemical Theory and Computation (JCTC), 12 (8), 3463-3472, 2016, IF: 5.301, 5/35 [Q1]
An Explicit Approach to Conceptual Density Functional Theory Descriptors of Arbitrary Order, F. Heidar-Zadeh, M. Richer, S. Fias, R.A. Miranda-Quintana, M. Chan, M. Franco-Perez, C. Gonzalez-Espinoza, T.D. Kim, C. Lanssens, A.H.G. Patel, X.D. Yang, E. Vohringer-Martinez, C. Cárdenas, T. Verstraelen, P.W. Ayers, Chemical Physics Letters, 660, 307–312, 2016, IF: 1.860, 19/35 [Q3]
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]
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]
The ReaxFF reactive force-field: development, applications and future directions, T.P. Sentfle, S. Hong, Md M. Islam, S.B. Kylasa, Y. Zheng, Y.K. Shin, C. Junkermeier, R. Engel-Herbert, M.J. Janik, H.M. Aktulga, T. Verstraelen, A. Grama, A.C.T. van Duin, npj Computational Materials, 2, 15011, 2016, IF: x.xxx, Qx [x/x]

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]
Can The Electronegativity Equalization Method Predict Spectroscopic Properties?, T. Verstraelen, P. Bultinck, Spectrochimica Acta Part A (Mol. & biomol.), 136 A, 76–80, 2015, IF: 2.653, 13/43 [Q2]
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

Direct Computation of Parameters for Accurate Polarizable Force Fields, T. Verstraelen, S. Vandenbrande, P.W. Ayers, Journal of Chemical Physics, 141, 194144, 2014, IF: 2.952, 8/34 [Q1]
Critical analysis of the accuracy of models predicting or extracting liquid structure information, M. Van Houteghem, A. Ghysels, T. Verstraelen, W. Poelmans, M. Waroquier, V. Van Speybroeck, Journal of Physical Chemistry B, 118 (9), 2451–2470, 2014, IF: 3.302, 44/139 [Q2]
Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach, M. Vandichel, S. Biswas, K. Leus, J. Paier, J. Sauer, T. Verstraelen, P. Van der Voort, M. Waroquier, V. Van Speybroeck, ChemPlusChem, 79 (8), 1183–1197, 2014, IF: 2.997, 43/157 [Q2]
The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1, E. Vohringer-Martinez, T. Verstraelen, P.W. Ayers, Journal of Physical Chemistry B, 118 (33), 9871-9880, 2014, IF: 3.302, 44/139 [Q2]
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]
Assessing The Accuracy Of New Geminal-Based Approaches, P. Tecmer, K. Boguslawski, P.A. Johnson, P.A. Limacher, M. Chan, T. Verstraelen, P.W. Ayers, Journal of Physical Chemistry A, 118 (39), 9058–9068, 2014, IF: 2.693, 10/34 [Q2]

2013

New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties, S. Biswas, D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, S. Couck, K. Leus, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort, Journal of Physical Chemistry C, 117 (44), 22784–22796, 2013, IF: 4.835, 29/251 [Q1]
Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Journal of Chemical Theory and Computation (JCTC), 9 (5), 2221–2225, 2013, IF: 5.310, 3/33 [Q1]
ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Journal of Chemical Physics, 138 (7), 07408, 2013, IF: 3.122, 8/33 [Q1]
Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields, A. De Blieck, S. Catak, W. Debrouwer, J. Drabowicz, K. Hemelsoet, T. Verstraelen, M. Waroquier, V. Van Speybroeck, C. Stevens, European Journal of Organic Chemistry, 2013 (6), 1058-1067, 2013, IF: 3.154, 14/58 [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]
The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Chemical Physics Letters, 545, 138-143, 2012, IF: 2.145, 13/34 [Q2]
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]
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system, A. Ghysels, M. Vandichel, T. Verstraelen, M. van der Veen, D. De Vos, M. Waroquier, V. Van Speybroeck, Theoretical Chemistry Accounts, 131 (7) 1234-1246, 2012, IF: 2.233, 62/134 [Q2]
Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds, S.K. Burger, M. Lacasse, T. Verstraelen, J.A. Drewry, P.T. Gunning, P.W. Ayers, Journal of Chemical Theory and Computation (JCTC), 8 (2), 554-562, 2012, IF: 5.309, 3/34 [Q1]
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models, T. Verstraelen, S.V. Sukhomlinov, V. Van Speybroeck, M. Waroquier, K. Smirnov, Journal of Physical Chemistry C, 116 (1), 490–504, 2012, IF: 4.814, 26/239 [Q1]
Assessment of atomic charge models for gas-phase computations on polypeptides, T. Verstraelen, E. Pauwels, F. De Proft, V. Van Speybroeck, P. Geerlings, M. Waroquier, Journal of Chemical Theory and Computation (JCTC), 8 (2), 661-676, 2012, IF: 5.309, 3/34 [Q1]

2011

The significance of parameters in charge equilibration models, T. Verstraelen, P. Bultinck, V. Van Speybroeck, P.W. Ayers, D. Van Neck, M. Waroquier, Journal of Chemical Theory and Computation (JCTC), 7 (6), 1750-1764, 2011, IF: 5.215, 2/32 [Q1]
Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth, M. Van Houteghem, T. Verstraelen, D. Van Neck, C. Kirschhock, J.A. Martens, M. Waroquier, V. Van Speybroeck, Journal of Chemical Theory and Computation (JCTC), 7, 1045-1061, 2011, IF: 5.215, 2/32 [Q1]

2010

Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization, S. Catak, M. D'Hooghe, T. Verstraelen, K. Hemelsoet, A. Van Nieuwenhove, H-J. Ha, M. Waroquier, N. De Kimpe, V. Van Speybroeck, Journal of Organic Chemistry, 75 (13), 4530–4541, 2010, IF: 4.002 , 8/56 [Q1]
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics, A. Ghysels, T. Verstraelen, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, Journal of Chemical Information and Modeling (JCIM), 50 (9), 1736–1750, 2010, IF: 3.822 , 2/97 [Q1]
Conformational Sampling of Macrocyclic Alkenes Using a Kennard−Stone-Based Algorithm, D.D. Claeys, T. Verstraelen, E. Pauwels, C.V. Stevens, M. Waroquier, V. Van Speybroeck, Journal of Physical Chemistry A, 114 (25), 6879–6887, 2010, IF: 2.732, 9/33 [Q2]
Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study, E. Pauwels, R. Declerck, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier, Journal of Physical Chemistry B, 114 (49), 16655–16665, 2010, IF: 3.603 , 32/127 [Q2]

2009

Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis, T. Verstraelen, B.M. Szyja, D. Lesthaeghe, R. Declerck, V. Van Speybroeck, M. Waroquier, A.P.J. Jansen, A. Aerts, L.R.A Follens, J.A. Martens, C. Kirschhock, R.A. van Santen, Topics in Catalysis, 52 (9), 1261-1271, 2009, IF: 2.379, 14/64 [Q1]
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments, R. Declerck, B. De Sterck, T. Verstraelen, G. Verniest, S. Mangelinckx, J. Jacobs, N. De Kimpe, M. Waroquier, V. Van Speybroeck, Chemistry - A European Journal, 15 (3), 580 - 584, 2009, IF: 5.382, 16/137 [Q1]
Molecular dynamics study of the silica–water–SDA interactions, B.M. Szyja, A.P.J. Jansen, T. Verstraelen, R.A. van Santen, Physical Chemistry Chemical Physics (PCCP), 11 (35), 7605-7610, 2009, IF: 4.116, [Q1]
The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Journal of Chemical Physics, 131 (4), 044127, 2009, IF: 3.093, 6/33 [Q1]

2008

MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations, T. Verstraelen, M. Van Houteghem, V. Van Speybroeck, M. Waroquier, Journal of Chemical Information and Modeling (JCIM), 48 (12), 2414–2424, 2008, IF: 3.643, [Q1]
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments, E. Pauwels, T. Verstraelen, H. De Cooman, V. Van Speybroeck, M. Waroquier, Journal of Physical Chemistry B, 112 (25), 7618-7630, 2008, IF: 4.189, [Q1]
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study, E. Pauwels, T. Verstraelen, M. Waroquier, Spectrochimica Acta Part A (Mol. & biomol.), 69 (5), 1388-1394, 2008, IF: 1.51, [Q3]
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Journal of Chemical Information and Modeling (JCIM), 48 ( 7), 1530-1541, 2008, IF: 3.643, [Q1]
MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth, D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, A. Ghysels, C. Kirschhock, J.A. Martens, V. Van Speybroeck, M. Waroquier, Journal of Physical Chemistry C, 112 (25), 9186-9191, 2008, IF: 3.396, [Q1]
Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach, A. Ghysels, V. Van Speybroeck, T. Verstraelen, D. Van Neck, M. Waroquier, Journal of Chemical Theory and Computation (JCTC), 4 (4) 614-625, 2008, IF: 4.274, [Q1]

2007

Vibrational Modes in partially optimized molecular systems, A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier, Journal of Chemical Physics, 126 (22), 224102, 2007, IF: 3.044
The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data, T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Journal of Chemical Theory and Computation (JCTC), 3 (4), 1420–1434, 2007, IF: 4.308

2006

Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols, P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Chemical Physics, 328 (1-3), 251-258, 2006, IF: 1.984

A2 publications

B publications

P1 publications

2006

The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data, T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier, LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES, Volume: 7A-B, pp. 576-579, 2006

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

2014

Invited talk

How to Ensure the Accuracy of Polarizable Force Fields?, T. Verstraelen, S. Vandenbrande, P.W. Ayers, Visit ALGC, Free University of Brussels (VUB), Brussels, Belgium, Fri, 21/11/2014
Critical analysis of liquid structure models, M. Van Houteghem, A. Ghysels, T. Verstraelen, W. Poelmans, M. Waroquier, V. Van Speybroeck, WATOC 2014, Santiago de Chile, Chile, Sun, 05/10/2014 to Fri, 10/10/2014

2013

Invited talk

ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Visit Guillaume Maurin, Montpellier, France, Tue, 01/10/2013 to Sun, 03/11/2013
Extended Hirshfeld: robust charges & accurate ESPs, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Visit Guillaume Maurin, Montpellier, France, Tue, 01/10/2013 to Thu, 03/10/2013
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Visit Konstantin Smirnov, Lille, France, Fri, 18/01/2013

2012

Invited talk

ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Visit Martin Müser, Jülich, Germany, Mon, 29/10/2012 to Tue, 30/10/2012

2011

Invited talk

Hirshfeld-like partitioning schemes, T. Verstraelen, McMaster University, Departement of Chemistry, Visit Prof. P. Ayers, Hamilton, Ontario, Canada, Wed, 06/07/2011
Faster Potential Energy Surfaces: The 'art' of Making Force Fields, T. Verstraelen, McMaster University, Departement of Chemistry, Visit Prof. P. Ayers, Hamilton, Ontario, Canada, Wed, 29/06/2011
Faster Potential Energy Surfaces: The 'art' of Making Force Fields, T. Verstraelen, Intel corp., Santa Clara, CA, US, Tue, 14/06/2011

2010

Invited talk

Charge Equilibration in Polarizable Force Fields, T. Verstraelen, Visit Université P. et M. Curie, Paris, France, Mon, 18/10/2010 to Fri, 22/10/2010
Development of Polarizable Force Fields, T. Verstraelen, Visit Saarbruecken, Saarbruecken, Germany, Tue, 06/04/2010

2006

New developments in the parameterization of force fields based on ab initio training data, T. Verstraelen, Eindhoven, The Netherlands, Fri, 24/11/2006

2004

Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Friday lecture at EMAT, Antwerp, Belgium, Thu, 30/09/2004

Talks

2018

Evaluating a linear machine learning force field for aluminium, M. Cools-Ceuppens, T. Verstraelen, L'intelligence artificielle pour la chimie des matériaux, Paris, France, Tue, 25/09/2018
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

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
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
Physically motivated force fields for non-covalent interactions, T. Verstraelen, Visit Dart Neuroscience, San Diego, CA, US, Tue, 28/03/2017 to Thu, 30/03/2017

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
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
Polarizable force fields with atomic multipoles and conjugate potential variables, T. Verstraelen, TSRC Workshop: “Many-Body Interactions: From Quantum Mechanics to Force Fields”, Telluride, CO, US, Tue, 12/07/2016 to Sat, 16/07/2016
Modeling Charge-Transfer Interactions With The ACKS2 Model, T. Verstraelen, S. Vandenbrande, J.J. Gutiérrez-Sevillano, P.W. Ayers, 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
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
Bridging the gap between conceptual DFT and polarizable force fields, T. Verstraelen, International Conference on Chemical Bonding (ICCB2015), Lihue, HI, US, Thu, 02/07/2015 to Mon, 06/07/2015
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

How to Ensure the Accuracy of Polarizable Force Fields?, T. Verstraelen, S. Vandenbrande, P.W. Ayers, Workshop on Force Fields: From Atoms to Materials, Jülich, Germany, Mon, 03/11/2014 to Wed, 05/11/2014
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
Importance of the electronic kinetic energy in polarizable force fields, T. Verstraelen, SES Annual Technical Meeting 2014, West Lafayette, Indiana, USA, Wed, 01/10/2014 to Fri, 03/10/2014
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
Tailoring Metal-organic frameworks for adsorption applications, D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, A. Ghysels, K. Lejaeghere, V. Van Speybroeck, E-MRS 2014 Spring Meeting, Lille, France, Mon, 26/05/2014 to Fri, 30/05/2014
Charge transfer in polarizable force fields: Importance of the electronic kinetic energy, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, 247th ACS National Meeting & Exposition, Dallas, USA, COMP43, Sun, 16/03/2014 to Thu, 20/03/2014
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
ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, 11th Quantum Chemistry in Belgium Meeting, Namur, Belgium, -, Thu, 23/01/2014

2013

A new DFT approach to polarizable force-fields, T. Verstraelen, Interdisciplinary Conference Series: Applied Mathematics, Modeling, and Computer Science (AMMCS-2013), Waterloo, Ontario, Canada, Mon, 26/08/2013 to Sat, 30/11/2013
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
Robust methods for predicting the transition states of chemical reactions: New approaches that focus on key coordinates, P.W. Ayers, S. Rabi, T. Verstraelen, S.K. Burger, ACS Spring Meeting, New Orleans, US, Mon, 08/04/2013 to Fri, 12/04/2013
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

Bond Dissociation & Electronegativity Equalization, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, CQCG - Discussion day on exchange-correlation and chemical bonding, Ghent, Belgium, http://www.quantum.ugent.be/mediawiki/index.php?title=Toon_Verstraelen, Mon, 08/10/2012
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
The role of Kohn-Sham response in polarizable force fields, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Current Status of Conceptual Density Functional Theory, Ghent, Belgium, Fri, 13/04/2012
ACKS2: atom-condensed Khon Sham DFT approximated to second order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, DFTM2012, Ghent Univeristy, Het Pand, Ghent, Belgium, O11, Sun, 01/04/2012 to Fri, 06/04/2012

2011

Faster Potential Energy Surfaces: The 'art' of Making Force Fields, T. Verstraelen, IPAM CCSWS4: Physical Frameworks for Sampling Chemical Compound Space, Los Angeles, CA, US, Sun, 15/05/2011 to Fri, 20/05/2011

2010

The Development of Transferable Charge Equilibration Models, T. Verstraelen, Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride Science Research Center, Telluride, Colorado, US, Mon, 14/06/2010 to Fri, 18/06/2010
The Electronegativity Equalization Method and the Split Charge Equilibration Applied to Organic Systems: Parameterization, Validation and Comparison, T. Verstraelen, Advances in the Implementation of Polarizable Force Fields for Molecular Simulations, CECAM-HQ-EPFL, Lausanne, Switzerland, http://www.cecam.org/workshop-4-382.html?presentation_id=4196, Mon, 07/06/2010 to Wed, 09/06/2010
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective, M. Vandichel, J. Van der Mynsbrugge, T. Verstraelen, M. Maes, L. Alaerts, D. De Vos, M. Waroquier, The 11th Netherlands Catalysis and Chemistry Conference (NCCC XI), Noordwijkerhout, The Netherlands, Mon, 01/03/2010 to Wed, 03/03/2010

2008

Molecular Modeling: From Theory to Application, T. Verstraelen, FirW PhD Symposium 2008, Ghent, Belgium, Wed, 03/12/2008
Zeobuilder & Tracks, T. Verstraelen, CCP1 Meeting: Molecular Modelling: Tools, GUIs and Visualisation, Daresbury Laboratory, UK, Tue, 11/03/2008 to Thu, 13/03/2008
Formation mechanisms for new zeolite materials from a molecular modeling perspective, V. Van Speybroeck, T. Verstraelen, P. Vansteenkiste, D. Lesthaeghe, A. Aerts, C. Kirschhock, J.A. Martens, M. Waroquier, IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX), Noordwijkerhout, The Netherlands, Mon, 03/03/2008 to Wed, 05/03/2008

2007

Nanoslab formation from MFI precursors with interacting TPAOH, P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Advanced micro- and mesoporous materials, Varna, Bulgaria, Thu, 06/09/2007 to Sun, 09/09/2007
New force-field models for biporous zeolites with guest molecules, T. Verstraelen, P.W. Ayers, D. Van Neck, V. Van Speybroeck, M. Waroquier, Advanced micro- and mesoporous materials, Varna, Bulgaria, Thu, 06/09/2007 to Sun, 09/09/2007
New methods in force-field development, T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier, VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII), Noordwijkerhout, The Netherlands, Mon, 05/03/2007 to Wed, 07/03/2007

2006

New developments in the parameterization of force fields based on ab initio training data, T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier, CECAM Workshop: Computational aspects of building blocks, nucleation, and synthesis of porous materials, Lyon, France, Mon, 28/08/2006 to Thu, 31/08/2006

2004

Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models, T. Verstraelen, V. Van Speybroeck, M. Waroquier, 3rd EFCATS School of Catalysis, Ustron, Poland, Tue, 21/09/2004 to Sun, 26/09/2004

Posters

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

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
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
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
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

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
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
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
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
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
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
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
How to ensure the accuracy of polarizable force fields?, T. Verstraelen, 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
Extended Hirshfeld: Atomic charges that combine accurate electrostatics with transferability, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, 247th ACS National Meeting & Exposition, Dallas, USA, Sun, 16/03/2014 to Thu, 20/03/2014
Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications, D.E.P. Vanpoucke, S. Cottenier, T. Verstraelen, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche, Quantum Chemistry in Belgium, Namur, Belgium, Thu, 23/01/2014

2013

ACKS2: Atom-condensed Kohn-Sham DFT approximated to 2nd order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Functionalized Metal-Organic Frameworks: MIL-47(V)+X : a computational investigation of its properties, D.E.P. Vanpoucke, S. Biswas, T. Verstraelen, M. Vandichel, S. Couck, K. Leus, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort, 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
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
Fractionally Occupied 1DM Analysis with Constrained Optimization, M. Chan, T. Verstraelen, P.W. Ayers, DFT2013, Durham, UK, Mon, 09/09/2013 to Fri, 13/09/2013
Atom-Condensed Kohn Sham DFT approximated to second order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, DFT2013, Durham, UK, Mon, 09/09/2013 to Wed, 13/11/2013
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, GRC Meeting on Electron Distribution & Chemical Bonding, Les Diablerets, Switzerland, Sun, 02/06/2013 to Fri, 07/06/2013

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

2011

Introducing BSSE as an extra energy term in molecular dynamics, M. Van Houteghem, A. Ghysels, T. Verstraelen, V. Van Speybroeck, M. Waroquier, C. Kirschhock, J.A. Martens, IAP Annual Meeting, Leuven, Belgium, Mon, 21/11/2011 to Tue, 22/11/2011
Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study, E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier, 5th symposium on Theoretical Biophysics (TheoBio 2011), Madeira, Portugal, Wed, 08/06/2011 to Sun, 12/06/2011

2010

Insight into zeolite nanogrowth through the analysis of vibrational spectra in terms of internal coordinates, M. Van Houteghem, T. Verstraelen, D. Van Neck, C. Kirschhock, J.A. Martens, M. Waroquier, 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
Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study, E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier, Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms, Edinburgh, Scotland, Wed, 30/06/2010 to Sat, 03/07/2010

2009

Adsorption behaviour of xylene isomers in MIL-47 from a theoretical perspective, M. Vandichel, V. Van Speybroeck, T. Verstraelen, L. Alaerts, D. De Vos, M. Waroquier, inGAP NANOCAT Summerschool 2009, Trondheim, Norway, Sun, 21/06/2009 to Fri, 26/06/2009

2008

Theoretical investigation of silica nanoparticles in zeolite aggregation, E. Naziga, D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier, IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX), Noordwijkerhout, The Netherlands, Mon, 03/03/2008 to Wed, 05/03/2008
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach, E. Pauwels, T. Verstraelen, H. De Cooman, V. Van Speybroeck, M. Waroquier, QCB8, Hasselt, Belgium, Fri, 08/02/2008

2007

New Methods in Force-Field Development, T. Verstraelen, V. Van Speybroeck, Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 05/12/2007
Normal modes in partially optimized molecular systems, A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier, Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 05/12/2007
Molecular modeling in homogeneous and heterogeneous catalysis, D. Lesthaeghe, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Umicore network event, Ghent, Belgium, Thu, 20/09/2007
Impact of temperature and molecular envirionment on simulated EPR properties of a solid-state glycine radical, E. Pauwels, T. Verstraelen, V. Van Speybroeck, M. Waroquier, DFT2007, Amsterdam, the Netherlands, Sun, 26/08/2007 to Thu, 30/08/2007
Normal modes in partially optimized molecular systems, A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier, Molecular Quantum Mechanics Conference, Budapest, Hungary, Tue, 29/05/2007 to Sun, 03/06/2007
Impact of temperature and molecular environment on simulated EPR properties of a solid-state glycine radical, E. Pauwels, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Progress in ab initio modelling of biomolecules: towards computational spectroscopy, Rome, Italy, Mon, 02/04/2007 to Wed, 04/04/2007

2006

The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data, T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier, 11th International Conference on Theoretical Aspects of Catalysis, Berlin, Germany, Sun, 11/06/2006 to Wed, 14/06/2006

2005

Zeobuilder: an extensible GUI-toolkit with building algortihms for the construction of hierachical zeolite models, T. Verstraelen, V. Van Speybroeck, M. Waroquier, VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI), Noordwijkerhout, The Netherlands, Mon, 07/03/2005 to Wed, 09/03/2005

Dissertations

(D1), Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials, T. Verstraelen, Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier, 28/05/2009