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

2017

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: 1.806 , 92/144 [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: 5.301 , 5/35 [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: 9.407 , 15/271 [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

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]
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]
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]
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]
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]

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]
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]
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]
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

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]
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]

2008

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]
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]

2007

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
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

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

Invited talks

2016

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

2014

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

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

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

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

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

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

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
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
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

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
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 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

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
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

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
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
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

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
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
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

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 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
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

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
New Methods in Force-Field Development , T. Verstraelen, V. Van Speybroeck , 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