Michel Waroquier

Publications

A1 publications

Published

2023

[A1 Publication] Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates

Authors

Cnudde P.; Waroquier M.; Van Speybroeck V.

Catalysis Science & Technology 2023. 13(16): 4857 - 4872. IF: 4.4 68/178 [Q2]

http://dx.doi.org/10.1039/D3CY00642E

2021

[A1 Publication] Experimental and theoretical evidence for promotional effect of acid sites on the diffusion of alkenes through small-pore zeolites

Authors

Cnudde P.; Redekop E. A.; Dai W.; Porcaro N. G.; Waroquier M.; Bordiga S.; Hunger M.; Li L.; Olsbye U.; Van Speybroeck V.

Angewandte Chemie - International Edition 2021. 60(18): 10016 - 10022. IF: 16.823 15/179 [Q1]

http://dx.doi.org/10.1002/anie.202017025

2020

[A1 Publication] Structural and photophysical properties of various polypyridyl ligands: A combined experimental and computational study

Authors

De Bruecker L.; Everaert J.; Van Der Voort P.; Stevens C. V.; Waroquier M.; Van Speybroeck V.

ChemPhysChem 2020. 21(22): 2489 - 2505. IF: 3.102 11/37 [Q2]

https://doi.org/10.1002/cphc.202000592

[A1 Publication] Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Authors

Bailleul S.; Dedecker K.; Cnudde P.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2020. 388: 38 - 51. IF: 7.3 20/142 [Q1]

http://dx.doi.org/10.1016/j.jcat.2020.04.015

[A1 Publication] Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors

Authors

Cnudde P.; Demuynck R.; Vandenbrande S.; Waroquier M.; Sastre G.; Van Speybroeck V.

Journal of the American Chemical Society 2020. 142(13): 6007 - 6017. IF: 15.419 15/178 [Q1]

http://dx.doi.org/10.1021/jacs.9b10249

2019

[A1 Publication] Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

Nature Communications 2019. 10: 4842.

http://dx.doi.org/10.1038/s41467-019-12754-w

[A1 Publication] Pillared-layered metal-organic frameworks for mechanical energy storage applications

Authors

Wieme J.; Rogge S. M. J.; Yot P. G.; Vanduyfhuys L.; Lee S.-K.; Chang J.-S.; Waroquier M.; Maurin G.; Van Speybroeck V.

Journal of Materials Chemistry A 2019. 7(39): 22663 - 22674. IF: 11.301 8/112 [Q1]

http://dx.doi.org/10.1039/C9TA01586H

[A1 Publication] A Supramolecular View on the Cooperative Role of Bronsted and Lewis Acid Sites in Zeolites for Methanol Conversion

Authors

Bailleul S.; Yarulina I.; Hoffman A. E. J.; Dokania A.; Abou-Hamad E.; Dutta Chowdhury A.; Pieters G.; Hajek J.; De Wispelaere K.; Waroquier M.; Gascon J.; Van Speybroeck V.

Journal of the American Chemical Society 2019. 141(37): 14823 - 14842. IF: 14.612 13/177 [Q1]

https://doi.org/10.1021/jacs.9b07484

[A1 Publication] Dynamic interplay between defective UiO-66 and protic solvents in activated processes

Authors

Caratelli C.; Hajek J.; Meijer E. J.; Waroquier M.; Van Speybroeck V.

Chemistry-A European Journal 2019. 25(67): 15315 - 15325.

http://dx.doi.org/10.1002/chem.201903178

[A1 Publication] On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Physics 2019. 150(9): 094503.

http://dx.doi.org/10.1063/1.5085649

[A1 Publication] Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes

Authors

Rogge S. M. J.; Goeminne R.; Demuynck R.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Verstraelen T.; Van Speybroeck V.

Advanced Theory and Simulations 2019. 2(4): 1800177.

http://dx.doi.org/10.1002/adts.201800177

2018

[A1 Publication] Ab initio evaluation of Henry coefficients using importance sampling

Authors

Vandenbrande S.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

Journal of Chemical Theory and Computation 2018. 14(12): 6359 - 6369.

http://dx.doi.org/10.1021/acs.jctc.8b00892

[A1 Publication] Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

Authors

Demuynck R.; Wieme J.; Rogge S. M. J.; Dedecker K.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2018. 14(11): 5511 - 5526.

http://dx.doi.org/10.1021/acs.jctc.8b00725

[A1 Publication] How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Authors

Cnudde P.; De Wispelaere K.; Vanduyfhuys L.; Demuynck R.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

ACS Catalysis 2018. 8(10): 9579 - 9595.

http://dx.doi.org/10.1021/acscatal.8b01779

[A1 Publication] Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks

Authors

Vanduyfhuys L.; Vandenbrande S.; Wieme J.; Waroquier M.; Verstraelen T.; Van Speybroeck V.

Journal of Computational Chemistry 2018. 39(16): 999 - 1011.

http://dx.doi.org/10.1002/jcc.25173

[A1 Publication] On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework

Authors

Hajek J.; Caratelli C.; Demuynck R.; De Wispelaere K.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Chemical Science 2018. 9(10): 2723 - 2732.

http://dx.doi.org/10.1039/C7SC04947A

[A1 Publication] The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks

Authors

Rogge S. M. J.; Caroes S.; Demuynck R.; Waroquier M.; Van Speybroeck V.; Ghysels A.

Journal of Chemical Theory and Computation 2018. 14(3): 1186 - 1197.

http://dx.doi.org/10.1021/acs.jctc.7b01134

[A1 Publication] Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Authors

Caratelli C.; Hajek J.; Rogge S. M. J.; Vandenbrande S.; Meijer E. J.; Waroquier M.; Van Speybroeck V.

ChemPhysChem 2018. 19(4): 420 - 429.

http://dx.doi.org/10.1002/cphc.201701109

[A1 Publication] Thermodynamic insight into stimuli-responsive behavior of soft porous crystals

Authors

Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Vandenbrande S.; Maurin G.; Waroquier M.; Van Speybroeck V.

Nature Communications 2018. 9: 204.

http://dx.doi.org/10.1038/s41467-017-02666-y

[A1 Publication] Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

Accounts of Chemical Research 2018. 51(1): 138 - 148.

http://dx.doi.org/10.1021/acs.accounts.7b00404

2017

[A1 Publication] Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations

Authors

Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Wieme J.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2017. 13(12): 5861 - 5873.

http://dx.doi.org/10.1021/acs.jctc.7b01014

[A1 Publication] Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

Authors

Vandenbrande S.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

Journal of Physical Chemistry C 2017. 121(45): 25309 - 25322.

http://dx.doi.org/10.1021/acs.jpcc.7b08971

[A1 Publication] Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano F. G.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

Journal of Catalysis 2017. 352: 401 - 414. IF: 6.759 6/137 [Q1]

http://dx.doi.org/10.1016/j.jcat.2017.06.014

[A1 Publication] The remarkable amphoteric nature of defective UiO-66 in catalytic reactions

Authors

Hajek J.; Bueken B.; Waroquier M.; De Vos D.; Van Speybroeck V.

ChemCatChem 2017. 9(12): 2203 - 2210.

http://dx.doi.org/10.1002/cctc.201601689

[A1 Publication] The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions

Authors

Vandenbrande S.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

Journal of Chemical Theory and Computation 2017. 13(1): 161 - 179.

http://dx.doi.org/10.1021/acs.jctc.6b00969

[A1 Publication] Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

Authors

Cnudde P.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2017. 345: 53 - 69. IF: 6.759 6/137 [Q1]

http://dx.doi.org/10.1016/j.jcat.2016.11.010

2016

[A1 Publication] Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach

Authors

Furuncuoğlu T.; Kura B.; Catak S.; Goossens H.; Van Speybroeck V.; Waroquier M.; Aviyente V.

European Polymer Journal 2016. 83: 67 - 76.

http://dx.doi.org/10.1016/j.eurpolymj.2016.08.010

[A1 Publication] Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

Chemistry of Materials 2016. 28(16): 5721 - 5732.

http://dx.doi.org/10.1021/acs.chemmater.6b01956

[A1 Publication] Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

Authors

Vandichel M.; Hajek J.; Ghysels A.; De Vos A.; Waroquier M.; Van Speybroeck V.

CrystEngComm 2016. 18(37): 7056 - 7069.

http://dx.doi.org/10.1039/c6ce01027j

[A1 Publication] Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Van Speybroeck V.; Waroquier M.; Ayers P. W.

Journal of Chemical Theory and Computation 2016. 12(8): 3894 - 3912.

http://dx.doi.org/10.1021/acs.jctc.6b00456

[A1 Publication] Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Authors

Wieme J.; Vanduyfhuys L.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

Journal of Physical Chemistry C 2016. 120(27): 14934 - 14947.

http://dx.doi.org/10.1021/acs.jpcc.6b04422

[A1 Publication] On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K

Authors

Hajek J.; Van der Mynsbrugge J.; De Wispelaere K.; Cnudde P.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2016. 340: 227 - 235. IF: 6.844 5/135 [Q1]

http://dx.doi.org/10.1016/j.jcat.2016.05.018

[A1 Publication] Ab initio study of the trapping of polonium on noble metals

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Maugeri E. A.; Neuhausen J.; Waroquier M.; Van Speybroeck V.; Cottenier S.

Journal of Nuclear Materials 2016. 472: 35 - 42.

http://dx.doi.org/10.1016/j.jnucmat.2016.01.026

2015

[A1 Publication] PPV Polymerization via the Gilch Route: Diradical Character of Monomers

Authors

Nikolic J. D.; Wouters S.; Romanova J.; Shimizu A.; Champagne B.; Junkers T.; Vanderzande D.; Van Neck D.; Waroquier M.; Van Speybroeck V.; Catak S.

Chemistry-A European Journal 2015. 21(52): 19176 - 19185. IF: 4.3 66/178 [Q2]

http://dx.doi.org/10.1002/chem.201501900

[A1 Publication] A comparison of barostats for the mechanical characterization of metal-organic frameworks

Authors

Rogge S. M. J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2015. 11(12): 5583 - 5597. IF: 5.5 6/35 [Q1]

http://dx.doi.org/10.1021/acs.jctc.5b00748

[A1 Publication] Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks

Authors

Hajek J.; Vandichel M.; Van de Voorde B.; Bueken B.; De Vos D.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2015. 331: 1 - 12. IF: 7.3 20/142 [Q1]

http://dx.doi.org/10.1016/j.jcat.2015.08.015

[A1 Publication] Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites

Authors

Ghysels A.; Moors S. L.; Hemelsoet K.; De Wispelaere K.; Waroquier M.; Sastre G.; Van Speybroeck V.

Journal of Physical Chemistry C 2015. 119(41): 23721 - 23734. IF: 3.7 157/344 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.5b06010

[A1 Publication] Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework

Authors

Vanpoucke D. E. P.; Lejaeghere K.; Van Speybroeck V.; Waroquier M.; Ghysels A.

Journal of Physical Chemistry C 2015. 119(41): 23752 - 23766. IF: 3.7 157/344 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.5b06809

[A1 Publication] Advances in theory and their application within the field of zeolite chemistry

Authors

Van Speybroeck V.; Hemelsoet K.; Joos L.; Waroquier M.; Bell R. G.; Catlow C. R. A.

Chemical Society Reviews 2015. 44(20): 7044 - 7111.

http://dx.doi.org/10.1039/C5CS00029G

[A1 Publication] Determination of the Nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13

Authors

Lezcano-Gonzalez I.; Wragg D.; Slawinski W. A.; Hemelsoet K.; Van Yperen-De Deyne A.; Waroquier M.; Van Speybroeck V.; Beale A. M.

Journal of Physical Chemistry C 2015. 119(43): 24393 - 24403. IF: 4.509 40/271 [Q1]

http://dx.doi.org/10.1021/acs.jpcc.5b06875

[A1 Publication] Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Authors

Bogaerts T.; Vanduyfhuys L.; Vanpoucke D. E. P.; Wieme J.; Waroquier M.; Van Der Voort P.; Van Speybroeck V.

CrystEngComm 2015. 17(45): 8612 - 8622.

http://dx.doi.org/10.1039/C5CE01388G

[A1 Publication] How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol

Authors

Erichsen M. W.; De Wispelaere K.; Hemelsoet K.; Moors S. L.; Deconinck T.; Waroquier M.; Svelle S.; Van Speybroeck V.; Olsbye U.

Journal of Catalysis 2015. 328: 186 - 196. IF: 7.3 20/142 [Q1]

http://dx.doi.org/10.1016/j.jcat.2015.01.013

[A1 Publication] Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature

Authors

Van Yperen-De Deyne A.; Rijpstra K.; Waroquier M.; Van Speybroeck V.; Cottenier S.

Journal of Nuclear Materials 2015. 458: 288 - 295.

http://dx.doi.org/10.1016/j.jnucmat.2014.11.064

[A1 Publication] Au@UiO-66: a base free oxidation catalyst

Authors

Leus K.; Concepcion P.; Vandichel M.; Meledina M.; Grirrane A.; Esquivel D.; Turner S.; Poelman D.; Waroquier M.; Van Speybroeck V.; Van Tendeloo G.; Garcia H.; Van Der Voort P.

RSC Advances 2015. 5(29): 22334 - 22342.

http://dx.doi.org/10.1039/C4RA16800C

[A1 Publication] QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input

Authors

Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Schmid R.; Waroquier M.; Van Speybroeck V.

Journal of Computational Chemistry 2015. 36(13): 1015 - 1027. IF: 3.0 92/178 [Q3]

http://dx.doi.org/10.1002/jcc.23877

[A1 Publication] On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes

Authors

Goossens H.; Winne J. M.; Wouters S.; Hermosilla L.; De Clercq P. J.; Waroquier M.; Van Speybroeck V.; Catak S.

Journal of Organic Chemistry 2015. 80(5): 2609 - 2620.

http://dx.doi.org/10.1021/jo5027639

[A1 Publication] Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1

Authors

Goossens H.; Heugebaert T. S. A.; Dereli B.; Van Overtveldt M.; Karahan O.; Doğan I.; Waroquier M.; Van Speybroeck V.; Aviyente V.; Catak S.; Stevens C. V.

European Journal of Organic Chemistry 2015. 2015(6): 1211 - 1217. IF: 3.068 17/59 [Q2]

http://dx.doi.org/10.1002/ejoc.201403457

[A1 Publication] Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization

Authors

Vandichel M.; Hajek J.; Vermoortele F.; De Vos D.; Waroquier M.; Van Speybroeck V.

CrystEngComm 2015. 17(2): 395 - 406. IF: 3.849 5/26 [Q1]

http://dx.doi.org/10.1039/C4CE01672F

2014

[A1 Publication] Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study

Authors

Verheyen E.; Joos L.; Martineau C.; Dawson C. J.; Weidenthaler C.; Schmidt W.; Yuan R.; Breynaert E.; Van Speybroeck V.; Waroquier M.; Taulelle F.; Treacy M. M. J.; Martens J. A.; Kirschhock C.

Materials Horizons 2014. 1(6): 582 - 587. IF: - 258/260 [Q4]

https://doi.org/10.1039/c4mh00127c

[A1 Publication] First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study

Authors

Van Speybroeck V.; De Wispelaere K.; Van der Mynsbrugge J.; Vandichel M.; Hemelsoet K.; Waroquier M.

Chemical Society Reviews 2014. 43(21): 7326 - 7357. IF: 33.383 2/157 [Q1]

http://dx.doi.org/10.1039/C4CS00146J

Other publications

A2 publications

2002

[A2 Publication] Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions

Authors

Van Speybroeck V.; Hemelsoet K.; Waroquier M.; Marin G. B.

Journal of Computational Methods in Sciences and Engineering 2002. 2 (from The Fourth European Conference on Computational Chemistry): 315 - 318.

Books [B1/B2/B3]

Book chapter

[Book chapter] A Theoretical Toolbox for a Better Catalytic Understanding

Waroquier M.; De Wispelaere K.; Hajek J.; Rogge S. M. J.; Van der Mynsbrugge J.; Van Speybroeck V.

In Nanotechnology in Catalysis: Applications in the Chemical Industry, Energy Development, and Environment Protection, 3 Volumes, Wiley-VCH, 2017. 1055 - 1099. ISBN/ISSN: 978-3-527-33914-3

[Book chapter] Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach

Goossens H.; Hertsen D.; Mollet K.; Catak S.; D'Hooghe M.; De Proft F.; Geerlings P.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

In Structure, Bonding and Reactivity of Heterocyclic Compounds, Springer, 2014. 1 - 34. ISBN/ISSN: 978-3-642-45148-5

Conference proceedings [P1]

2015

[Conference Proceeding] Normal mode analysis of macromolecular systems with the mobile block Hessian method

Authors

Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.

AIP Conference Proceedings 2015. 1642(2015): 559.

http://dx.doi.org/10.1063/1.4906742

2008

[Conference Proceeding] Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Studies in Surface Science and Catalysis 2008.

http://dx.doi.org/10.1016/S0167-2991(08)80303-5

2007

[Conference Proceeding] Refinement of the supramolecular concept in methanol-to-olefin catalysis

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Studies in Surface Science and Catalysis 2007.

2006

[Conference Proceeding] The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES 2006. 7A-B: p. 576 -+; P1.

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Keynotes

2015

[Keynote] Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

CHITEL2015, Torino, IT, 26/07/2015 - 31/07/2015

Invited talks

2019

[Invited talk] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

FlexMOF Symposium 2019, Dresden, DE, 03/12/2019 - 05/12/2019

2018

[Invited talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; De Vos A.; Hendrickx K.; Lejaeghere K.; Maurin G.; Vandenbrande S.; Vandenhaute S.; Van Der Voort P.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

CECAM workshop: Multi-scale modelling of flexible and disordered porous materials, Paris, FR, 11/06/2018 - 13/06/2018

2014

[Invited talk] Critical analysis of liquid structure models

Authors

Van Houteghem M.; Ghysels A.; Verstraelen T.; Poelmans W.; Waroquier M.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Invited talk] Ab initio modeling for the design of TCO’s: structural properties

Authors

Rijpstra K.; Lejaeghere K.; Waroquier M.; Van Speybroeck V.; Cottenier S.

The future of transparent conducting oxides, Hasselt, BE, 26/08/2014

[Invited talk] Polonium in Accelerator Driven Systems: computer experiments meet lab experiments

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Waroquier M.; Van Speybroeck V.; Cottenier S.

PSI-seminar, Villigen, CH, 09/05/2014

2013

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Research visit at the group of Guillaume Maurin, Montpellier, FR, 01/10/2013 - 03/11/2013

[Invited talk] Extended Hirshfeld: robust charges & accurate ESPs

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Research visit at the group of Guillaume Maurin, Montpellier, FR, 01/10/2013 - 03/11/2013

[Invited talk] The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics

Authors

De Wispelaere K.; Hemelsoet K.; Moors S. L.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

4th Annual Global Congress of Catalysis (GCC-2013), Dalian Shi, CN, 29/06/2013 - 01/07/2013

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Visit to the group of Konstantin Smirnov, Lille, FR, 18/01/2013

2012

[Invited talk] Finding candidate materials for the first wall of fusion reactors by an inverse strategy

Authors

Lejaeghere K.; Cottenier S.; Waroquier M.; Van Speybroeck V.

MRS Fall Meeting, Boston, US, 25/11/2012 - 30/11/2012

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Visit Martin Müser, Jülich, DE, 29/10/2012 - 30/10/2012

2010

[Invited talk] Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT

Authors

De Cooman H.; Tarpan M. A.; Pauwels E.; Vrielinck H.; Sagstuen E.; Waroquier M.; Callens F.

The 11th International Workshop on Radiation Damage to DNA, Atlanta, US, 15/05/2010 - 19/05/2010

2009

[Invited talk] Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results

Authors

De Cooman H.; Pauwels E.; Vrielinck H.; Sagstuen E.; Waroquier M.; Callens F.

11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS), Sofia-Boyana, BG, 11/06/2009 - 18/06/2009

2005

[Invited talk] Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments

Authors

Pauwels E.; Van Speybroeck V.; Waroquier M.

Invited stay in the group of Prof. G. Grampp, ESR and Photochemistry group, Technische Universität Graz, Graz, AT, 13/12/2005 - 14/12/2005

2004

[Invited talk] Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models

Authors

Verstraelen T.; Van Speybroeck V.; Waroquier M.

Friday lecture at EMAT, Antwerp, BE, 30/09/2004

2002

[Invited talk] Kinetics of 1-hexene isomerization with methane sulphonic acid from first principles

Authors

Van Speybroeck V.; Van Neck D.; Waroquier M.

Eurokin meeting, Terneuzen, NL, 25/11/2002

Talks

2021

[Talk] How Acidity Influences Light Olefin Diffusion in H-SAPO-34 Zeolites

Authors

Cnudde P.; Redekop E. A.; Waroquier M.; Dai W.; Olsbye U.; Van Speybroeck V.

FEZA 2021 - 8th Conference of the Federation of European Zeolite Associations, St Andrews (online), GB, 05/07/2021 - 09/07/2021

2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

Hybrid Materials Group, Cambridge, GB, 21/08/2019

[Talk] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

MMC, Oxford, GB, 06/08/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

The Grey Group , Cambridge, GB, 20/08/2019

[Talk] The crucial role of carbocations in zeolite catalyzed alkene cracking

Authors

Cnudde P.; Waroquier M.; Van Speybroeck V.

14th European Congress on Catalysis (EuropaCat 2019), Aachen, DE, 18/08/2019 - 23/08/2019

[Talk] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

UK Porous Materials Conference 2019, Cardiff, GB, 01/07/2019 - 02/07/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

The Goodwin Group, Oxford, GB, 22/07/2019

[Talk] Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vandenhaute S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

MMC, Oxford, GB, 04/06/2019

2018

[Talk] Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Authors

Wieme J.; Lejaeghere K.; Vanduyfhuys L.; Demuynck R.; Rogge S. M. J.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018

[Talk] Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vandenhaute S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018

[Talk] Variational Hirshfeld Partitioning & Weak Interactions

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

visit Fredy Manbey, School of Chemistry, University of Bristol, UK, Bristol, GB, 16/05/2018 - 17/05/2018

[Talk] Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks

Authors

Wieme J.; Caratelli C.; Demuynck R.; De Vos A.; Hajek J.; Hoffman A. E. J.; Lamaire A.; Lejaeghere K.; Rogge S. M. J.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Congrès français des MOFs, Paris, FR, 16/05/2018 - 17/05/2018

[Talk] Intermolecular interactions with coarse-grained electron densities

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel, Basel, CH, 03/04/2018 - 05/04/2018

[Talk] Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy

Authors

Lejaeghere K.; Wieme J.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Kresse G.; Van Speybroeck V.

From Electrons to Phase Transitions, Vienna, AT, 04/04/2018 - 06/04/2018

[Talk] A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Waroquier M.; Maurin G.; Van Speybroeck V.

docMOF Symposium, Raitenhaslach, DE, 29/04/2018 - 02/05/2018

[Talk] From electron densities to inter-molecular force fields

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

[Talk] Non-covalent force field expressed in terms of spherical density functions

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

2017

[Talk] Non-covalent force field expressed in terms of spherical density functons

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group, Berlin, DE, 13/12/2017 - 15/12/2017

[Talk] Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals

Authors

Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Vandenbrande S.; Maurin G.; Waroquier M.; Van Speybroeck V.

EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017

[Talk] A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks

Authors

Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature

Authors

Hajek J.; De Wispelaere K.; Demuynck R.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Authors

Wieme J.; Vanduyfhuys L.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

Thermodynamics 2017, Edinburgh, GB, 05/09/2017 - 08/09/2017

[Talk] First principle study of active sites on UiO-66 for Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano F. G.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

Europacat 2017, Florence, IT, 27/08/2017 - 31/08/2017

[Talk] Analyzing the stability and reactivity of carbenium ion intermediates in H-ZSM-5 catalyzed octene cracking

Authors

Cnudde P.; De Wispelaere K.; Waroquier M.; Van der Mynsbrugge J.; Van Speybroeck V.

Europacat 2017, Florence, IT, 27/08/2017 - 31/08/2017

[Talk] The extraordinary amphoteric nature of defective UiO-66 in catalytic reactions

Authors

Hajek J.; Bueken B.; Waroquier M.; Van Speybroeck V.

Europacat 2017, Florence, IT, 27/08/2017 - 31/08/2017

[Talk] Exploring the nature and reactivity of alkene cracking intermediates in H-ZSM-5 with molecular simulations

Authors

Cnudde P.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

NCCC XVIII, Noordwijkerhout, NL, 06/03/2017 - 08/03/2017

[Talk] First principle characterization of active sites on UiO-66 and their role in the catalysis of Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano F. G.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

NCCC XVIII, Noordwijkerhout, NL, 06/03/2017 - 08/03/2017

[Talk] Active sites engineering in UiO-66 and their application in catalysis

Authors

Hajek J.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.

NCCC XVIII, Noordwijkerhout, NL, 06/03/2017 - 08/03/2017

[Talk] Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics

Authors

Wieme J.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Research stay @ COSMO-EPFL, Lausanne, CH, 07/02/2017

2016

[Talk] Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Wieme J.; Ghysels A.; Verstraelen T.; Maurin G.; Schmid R.; Waroquier M.; Van Speybroeck V.

DAMP, Montpellier, FR, 17/11/2016

[Talk] A theoretical study of reactive intermediates in H-ZSM-5 catalyzed alkene cracking

Authors

Cnudde P.; De Wispelaere K.; Van der Mynsbrugge J.; Hajek J.; Waroquier M.; Van Speybroeck V.

Chemical Research in Flanders Symposium, Blankenberge, BE, 24/10/2016 - 26/10/2016

[Talk] Nature of active sites on UiO-66 and UiO-66-NH2 in the catalysis of Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano G.; Corma A.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

Chemical Research in Flanders Symposium, Blankenberge, BE, 24/10/2016 - 26/10/2016

[Talk] Generation of active sites for catalysis in UiO-66 studied by a complementary set of static and dynamic simulations

Authors

Hajek J.; De Wispelaere K.; De Vos A.; Waroquier M.; De Vos D.; Van Speybroeck V.

Annual IAP Meeting IAP-PAI P7/05, Liège, BE, 12/09/2016

[Talk] On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5

Authors

Hajek J.; Van der Mynsbrugge J.; De Wispelaere K.; Cnudde P.; Waroquier M.; Van Speybroeck V.

252nd American Chemical Society (ACS) National Meeting, Philadelphia, US, 21/08/2016 - 25/08/2016

[Talk] Exploring the nature of active sites for catalysis in UiO-66

Authors

Hajek J.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.

252nd American Chemical Society (ACS) National Meeting, Philadelphia, US, 21/08/2016 - 25/08/2016

[Talk] Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

DAMP, Montpellier, FR, 18/07/2016

[Talk] Constructing complete non-covalent force fields based on ab initio monomer densities

Authors

Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

TSRC Workshop: “Many-Body Interactions: From Quantum Mechanics to Force Fields”, Telluride, US, 12/07/2016 - 16/07/2016

[Talk] Unraveling the nature of reactive intermediates in H-MFI catalyzed pentene cracking using molecular dynamics simulations

Authors

Cnudde P.; De Wispelaere K.; Hajek J.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

18th International Zeolite Conference (IZC18), Rio de Janeiro, BR, 19/06/2016 - 24/06/2016

[Talk] Constructing complete non-covalent force fields based on ab initio monomer densities

Authors

Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future, Brussels, BE, 05/04/2016 - 08/04/2016

[Talk] Metal-organic frameworks under pressure: A thermodynamic exploration

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

MolSim 2016: Understanding Molecular Simulations, Amsterdam, NL, 08/01/2016

2015

[Talk] Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015

[Talk] Computational insight into the polymerization of conjugated electroluminescent polymer PPV: Diradical character of monomers and dimers

Authors

Durdevic J.; Wouters S.; Romanova J.; Shimizu A.; Champagne B.; Junkers T.; Vanderzande D.; Van Neck D.; Waroquier M.; Van Speybroeck V.; Catak S.

250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL), Boston, US, 16/08/2015 - 20/08/2015

[Talk] Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process

Authors

De Wispelaere K.; Westgård Erichsen M.; Hemelsoet K.; Moors S. L.; Deconinck T.; Svelle S.; Waroquier M.; Olsbye U.; Van Speybroeck V.

ZMPC2015, Sapporo, JP, 28/06/2015 - 02/07/2015

[Talk] Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2

Authors

Hajek J.; Vandichel M.; Van de Voorde B.; Bueken B.; De Vos D.; Waroquier M.; Van Speybroeck V.

IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations", Leuven, BE, 11/05/2015

[Talk] Insight in the activity of UiO-66-NH2 for the aldol condensation

Authors

Hajek J.; Vandichel M.; Vermoortele F.; Waroquier M.; De Vos D.; Van Speybroeck V.

NCCC XVI, Noordwijkerhout, NL, 02/03/2015 - 04/03/2015

[Talk] Intentional creation of defects within UiO-66 metal-organic frameworks: a theoretical rationalization

Authors

Vandichel M.; Hajek J.; De Vos D.; Waroquier M.; Van Speybroeck V.

Hybrid Materials 2015, Sitges, ES, 09/03/2015 - 13/03/2015

[Talk] Au@UiO-66 : a base free oxidation catalyst

Authors

Leus K.; Concepcion P.; Meledina M.; Vandichel M.; Girrane A.; Esquivel D.; Turner S.; Poelman D.; Waroquier M.; Van Speybroeck V.

NCCC XVI, Noordwijkerhout, NL, 02/03/2015 - 04/03/2015

[Talk] Molecular Dynamics Study of Butene Cracking Intermediates in H-ZSM-5

Authors

Cnudde P.; Van der Mynsbrugge J.; De Wispelaere K.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

NCCC XVI, Noordwijkerhout, NL, 02/03/2015 - 04/03/2015

Posters

2019

[Poster] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft-Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

EuroMOF2019: 3rd European Conference on Metal Organic Frameworks and Porous Polymers, Paris, FR, 27/10/2019 - 30/10/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

ML4MS 2019, Helsinki, FI, 06/05/2019 - 10/05/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

[Poster] Unraveling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

MolSim 2019, Amsterdam, NL, 07/01/2019 - 18/01/2019

2018

[Poster] Unraveling the preferred reaction pathways in H-ZSM-5 catalyzed alkene cracking

Authors

Cnudde P.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.

NCCC XIX, Noordwijkerhout, NL, 05/03/2018 - 07/03/2018

[Poster] Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Authors

Caratelli C.; Hajek J.; Rogge S. M. J.; Vandenbrande S.; Meijer E. J.; Waroquier M.; Van Speybroeck V.

NCCC XIX, Noordwijkerhout, NL, 05/03/2018 - 07/03/2018

2017

[Poster] Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017

[Poster] Investigating the outstanding dynamic behavior of protons on UiO-66 defective sites

Authors

Caratelli C.; Tiwari A.; Waroquier M.; Ensing B.; Meijer E. J.; Van Speybroeck V.

EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017

[Poster] On the nature and stability of butene cracking intermediates in H-ZSM-5

Authors

Cnudde P.; De Wispelaere K.; Waroquier M.; Van der Mynsbrugge J.; Van Speybroeck V.

FEARS2017, Ghent, BE, 15/02/2017

2016

[Poster] Generation of active sites in UiO-66 with their application in catalysis

Authors

Hajek J.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.

Chemical Research in Flanders Symposium, Blankenberge, BE, 24/10/2016 - 26/10/2016

[Poster] Molecular simulations elucidate the nature and stability of alkene cracking intermediates on H-ZSM-5

Authors

Cnudde P.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

Annual IAP meeting (2016), Liège, BE, 12/09/2016

[Poster] Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations

Authors

Wieme J.; Vanduyfhuys L.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

MOF2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, US, 11/09/2016 - 15/09/2016

[Poster] A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

MOF2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, US, 11/09/2016 - 15/09/2016

[Poster] Catalytic sites on UiO-66 for Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano G.; Corma A.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

Annual IAP meeting (2016), Liège, BE, 12/09/2016

[Poster] A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

Theory and Applications of Computational Chemistry 2016 (TACC2016), Seattle, US, 31/08/2016

[Poster] Ab initio computed AIM densities as the basis for complete non-covalent force fields

Authors

Vandenbrande S.; Waroquier M.; Vanduyfhuys L.; Van Speybroeck V.; Verstraelen T.

Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids, Nancy, FR, 20/06/2016 - 23/06/2016

[Poster] Catalytic role of UiO-66 and UiO-66-NH2 in Fischer esterification: a mechanistic study

Authors

Caratelli C.; Hajek J.; Cirujano G.; Corma A.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

NCCC XVII, Noordwijkerhout, NL, 07/03/2016 - 09/03/2016

[Poster] Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Quantum Chemistry in Belgium 12, Leuven, BE, 16/02/1016

[Poster] Extracting complete non-covalent force fields from ab initio computed electron densities

Authors

Vandenbrande S.; Verstraelen T.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Quantum Chemistry in Belgium 12, Leuven, BE, 16/02/1016

2015

[Poster] Predicting sound in planetary inner cores using quantum physics

Authors

Jaeken J.; Rivoldini A.; Van Hoolst T.; Van Speybroeck V.; Waroquier M.; Cottenier S.

VSC user day 2015, Antwerp, BE, 30/11/2015

[Poster] Mechanistic studies of reactions on UiO-66 type Metal-Organic Frameworks

Authors

Hajek J.; Vandichel M.; Waroquier M.; Van Speybroeck V.; Van de Voorde B.; Bueken B.; De Vos D.

EuroMOF2015: 1st European Conference on Metal Organic Frameworks and Porous Polymers, Potsdam, DE, 11/10/2015 - 14/10/2015

[Poster] Active site genesis within UiO-66 type Metal-Organic Frameworks: a theoretical rationalization

Authors

Vandichel M.; Hajek J.; Waroquier M.; Van Speybroeck V.; De Vos D.

EuroMOF2015: 1st European Conference on Metal Organic Frameworks and Porous Polymers, Potsdam, DE, 11/10/2015 - 14/10/2015

[Poster] Extracting complete non-covalent force fields from ab initio computed electron densities

Authors

Vandenbrande S.; Verstraelen T.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015

[Poster] Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process

Authors

De Wispelaere K.; Erichsen M. W.; Hemelsoet K.; Moors S. L.; Deconinck T.; Svelle S.; Waroquier M.; Olsbye U.; Van Speybroeck V.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] Advanced molecular simulations to accurately characterize metal-organic frameworks

Authors

Wieme J.; Vanduyfhuys L.; Lejaeghere K.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density

Authors

Verstraelen T.; Vanduyfhuys L.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] A comparison of barostats for the mechanical characterisation of MOFs

Authors

Rogge S. M. J.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Maurin G.; Van Speybroeck V.

Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, DE, 13/07/2015 - 23/07/2015

[Poster] The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics

Authors

Van Yperen-De Deyne A.; De Meyer T.; Ghysels A.; Pauwels E.; Waroquier M.; Van Speybroeck V.; Hemelsoet K.

Next generation quantum based molecular dy-namics: challenges and perspectives, Bremen, DE, 13/07/2015 - 17/07/2015

[Poster] Static and dynamic study of alkene cracking intermediates in H-ZSM-5

Authors

Cnudde P.; Van der Mynsbrugge J.; De Wispelaere K.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

9th International Conference on Chemical Kinetics (ICCK2015), Ghent, BE, 28/06/2015 - 02/07/2015

[Poster] Modeling breathing of Mil-53: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Verstraelen T.; Ghysels A.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Schmid R.; Maurin G.; Waroquier M.; Van Speybroeck V.

Flexibility and disorder in Metal-Organic Frameworks, Paris, FR, 03/06/2015 - 05/06/2015

2014

[Poster] QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input

Authors

Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Schmid R.; Waroquier M.; Van Speybroeck V.

Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014

[Poster] Complete non-bonding force field derived from monomer electron densities

Authors

Vandenbrande S.; Verstraelen T.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014

[Poster] Ab initio prediction of acoustic anisotropy of Fe, Ni and FeNi in the Earth’s inner core

Authors

Jaeken J.; Decock M.; Rivoldini A.; Van Hoolst T.; Van Speybroeck V.; Waroquier M.; Cottenier S.

Ab Initio Description of Iron and Steel 2014, Ringberg, DE, 26/10/2014 - 31/10/2014

[Poster] Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process

Authors

De Wispelaere K.; Erichsen M. W.; Hemelsoet K.; Moors S. L.; Deconinck T.; Svelle S.; Waroquier M.; Olsbye U.; Van Speybroeck V.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Poster] Mobility of the active centre in Cu-SSZ-13 as catalyst material in the Selective Catalytic Reduction of NOx by ammonia

Authors

Van Yperen-De Deyne A.; Lezcano-Gonzalez I.; Weckhuysen B. M.; Beale A. M.; Waroquier M.; Van Speybroeck V.; Hemelsoet K.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Poster] Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2

Authors

Hajek J.; Vandichel M.; Vermoortele F.; Waroquier M.; De Vos D.; Van Speybroeck V.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Poster] Enhanced base catalytic activity of M2(BTC)(NO3)(DMF) via controlled structure modification

Authors

Jonckheere D.; Valvekens P.; De Baerdemaeker T.; Kubarev A.; Vandichel M.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.; Roeffaers M.; De Vos D.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Poster] First-principle kinetic study of butene cracking on H-ZSM-5

Authors

Cnudde P.; Van der Mynsbrugge J.; De Wispelaere K.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Poster] Computational Study of the Reversible Opening and Closing of the COK-14 zeolite

Authors

Joos L.; Verheyen E.; Breynaerts E.; Kirschhock C.; Martens J. A.; Martineau C.; Taulelle F.; Dawson C. J.; Treacy M. M. J.; Weidenthaler C.; Schmidt W.; Waroquier M.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Poster] QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input

Authors

Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.

MOF2014, Kobe, JP, 28/09/2014 - 01/10/2014

[Poster] Active site engineering of UiO-66 type metal-organic frameworks by intentional creation of defects: A theoretical rationalization

Authors

Vandichel M.; Hajek J.; De Vos D.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014

[Poster] Computational Study of the Reversible Opening-Closing of the COK-14 zeolite.

Authors

Joos L.; Verheyen E.; Kirschhock C.; Martens J. A.; Waroquier M.; Van Speybroeck V.