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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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

[A1 Publication] Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach

Authors

Vandichel M.; Biswas S.; Leus K.; Paier J.; Sauer J.; Verstraelen T.; Van Der Voort P.; Waroquier M.; Van Speybroeck V.

ChemPlusChem 2014. 79(8): 1183 - 1197. IF: 3.026 43/157 [Q2]

http://dx.doi.org/10.1002/cplu.201402007

[A1 Publication] Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites

Authors

Valvekens P.; Vandichel M.; Waroquier M.; Van Speybroeck V.; De Vos D.

Journal of Catalysis 2014. 317: 1 - 10. IF: 6.921 5/135 [Q1]

http://dx.doi.org/10.1016/j.jcat.2014.06.006

[A1 Publication] Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions

Authors

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

Chemical Science 2014. 5(11): 4517-4524. IF: 9.211 14/157 [Q1]

http://dx.doi.org/10.1039/C4SC01731E

[A1 Publication] Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics

Authors

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

Journal of Chemical Physics 2014. 140(13): 134105. IF: 2.952 8/34 [Q1]

http://dx.doi.org/10.1063/1.4869937

[A1 Publication] Nucleophile-Dependent Regio- and Stereoselective Ring Opening of 1-Azoniabicyclo-[3.1.0]hexane Tosylate

Authors

Ji M.-K.; Hertsen D.; Yoon D.-H.; Eum H.; Goossens H.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.; Ha H.-J.

Chemistry - An Asian Journal 2014. 9(4): 1060 - 1067. IF: 4.587 26/157 [Q1]

http://dx.doi.org/10.1002/asia.201301551

[A1 Publication] Reactivity of CO on carbon covered cobalt surfaces in Fischer-Tropsch Synthesis

Authors

Joos L.; Filot I.; Cottenier S.; Hensen E.; Waroquier M.; Van Speybroeck V.; van Santen R. A.

Journal of Physical Chemistry C 2014. 118(10): 5317 - 5327. IF: 4.772 32/260 [Q1]

http://dx.doi.org/10.1021/jp4109706

[A1 Publication] Critical analysis of the accuracy of models predicting or extracting liquid structure information

Authors

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

Journal of Physical Chemistry B 2014. 118(9): 2451 - 2470. IF: 3.302 44/139 [Q2]

http://dx.doi.org/10.1021/jp411737s

[A1 Publication] Solved? The reductive radiation chemistry of alanine

Authors

Pauwels E.; De Cooman H.; Waroquier M.; Hole E.; Sagstuen E.

Physical Chemistry Chemical Physics 2014. 16(6): 2475-2482.

http://dx.doi.org/10.1039/c3cp54441a

[A1 Publication] Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems

Authors

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

Physical Chemistry Chemical Physics 2014. 16(4): 1639 - 1650. IF: 4.493 6/34 [Q1]

http://dx.doi.org/10.1039/C3CP54132K

[A1 Publication] Vanadium Metal-Organic Frameworks: Structures and Applications

Authors

Van Der Voort P.; Leus K.; Liu Y.-Y.; Vandichel M.; Van Speybroeck V.; Waroquier M.; Biswas S.

New Journal of Chemistry 2014. 38(5): 1853 - 1867. IF: 3.086 42/157 [Q2]

http://dx.doi.org/10.1039/C3NJ01130E

2013

[A1 Publication] Crystal structure prediction for supersaturated AZO : the case of Zn3Al2O6

Authors

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

CrystEngComm 2013. 15(48): 10440 - 10444. IF: 3.858 4/23 [Q1]

http://dx.doi.org/10.1039/C3CE41009A

[A1 Publication] Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations

Authors

Hemelsoet K.; Qian Q.; De Meyer T.; De Wispelaere K.; De Sterck B.; Weckhuysen B. M.; Waroquier M.; Van Speybroeck V.

Chemistry-A European Journal 2013. 19(49): 16595 - 16606. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201301965

[A1 Publication] Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5

Authors

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

ACS Catalysis 2013. 3(11): 2556 - 2567. IF: 13.1 21/185 [Q1]

http://dx.doi.org/10.1021/cs400706e

[A1 Publication] New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties

Authors

Biswas S.; Vanpoucke D. E. P.; Verstraelen T.; Vandichel M.; Couck S.; Leus K.; Liu Y.-Y.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

Journal of Physical Chemistry C 2013. 117(44): 22784 - 22796. IF: 4.835 29/251 [Q1]

http://dx.doi.org/10.1021/jp406835n

[A1 Publication] Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization

Authors

Vandichel M.; Vermoortele F.; Cottenie S.; De Vos D.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2013. 305: 118 - 129. IF: 6.5 50/185 [Q2]

http://dx.doi.org/10.1016/j.jcat.2013.04.017

[A1 Publication] Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34

Authors

De Wispelaere K.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2013. 305: 76 - 80. IF: 6.5 50/185 [Q2]

http://dx.doi.org/10.1016/j.jcat.2013.04.015

[A1 Publication] Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions

Authors

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

Chemistry-A European Journal 2013. 19(35): 11568 - 11576. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201301272

[A1 Publication] Trans Effect and Trans Influence: Repulsion, rather than Competition for Donation

Authors

Pinter B.; Van Speybroeck V.; Waroquier M.; Geerlings P.; De Proft F.

Physical Chemistry Chemical Physics 2013. 15(40): 17354 - 17365. IF: 2.9 116/185 [Q3]

http://dx.doi.org/10.1039/C3CP52383G

[A1 Publication] Synthesis Modulation as a Tool To Increase the Catalytic Activity of Metal-Organic Frameworks: The Unique Case of UiO-66(Zr)

Authors

Vermoortele F.; Bueken B.; Le Bars G.; Van de Voorde B.; Vandichel M.; Houthoofd K.; Vimont A.; Daturi M.; Waroquier M.; Van Speybroeck V.; Kirschhock C.; De Vos D.

Journal of the American Chemical Society 2013. 135(31): 11465 - 11468. IF: 15.7 17/239 [Q1]

http://dx.doi.org/10.1021/ja405078u

[A1 Publication] Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment

Authors

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

ChemPhysChem 2013. 14(8): 1526 - 1545. IF: 2.2 140/185 [Q4]

http://dx.doi.org/10.1002/cphc.201201023

[A1 Publication] On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53

Authors

Ghysels A.; Vanduyfhuys L.; Vandichel M.; Waroquier M.; Van Speybroeck V.; Smit B.

Journal of Physical Chemistry C 2013. 117(22): 11540 - 11554. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/jp311601q

[A1 Publication] Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study

Authors

Liu Y.-Y.; Decadt R.; Bogaerts T.; Hemelsoet K.; Kaczmarek A. M.; Poelman D.; Waroquier M.; Van Speybroeck V.; Van Deun R.; Van Der Voort P.

Journal of Physical Chemistry C 2013. 117(21): 11302 - 11310. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/jp402154q

[A1 Publication] Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics

Authors

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

Journal of Chemical Theory and Computation 2013. 9(5): 2221 - 2225. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct4000923

[A1 Publication] Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum

Authors

De Cooman H.; Keysabyl J.; Kusakovskij J.; Van Yperen-De Deyne A.; Waroquier M.; Callens F.; Vrielinck H.

Journal of Physical Chemistry B 2013. 117(24): 7169 - 7178.

http://dx.doi.org/10.1021/jp400053h

[A1 Publication] Origins of the Solvent Effect on the Propagation Kinetics of Acrylic Acid and Methacrylic Acid

Authors

Değirmenci I.; Furuncuoğlu T.; Karahan O.; Van Speybroeck V.; Waroquier M.; Aviyente V.

Journal of Polymer Science Part A: Polymer Chemistry 2013. 51(9): 2024 - 2034.

http://dx.doi.org/10.1002/pola.26589

[A1 Publication] Room Temperature Radiation Products in Trehalose Single Crystals: EMR and DFT analysis

Authors

De Cooman H.; Tarpan M.; Vrielinck H.; Waroquier M.; Callens F.

Radiation Research 2013. 179(3): 313-322.

http://dx.doi.org/10.1667/RR3179.1

[A1 Publication] Synthesis of 2-Hydroxy-1,4-oxazin-3-ones through Ring Transformation of 3-Hydroxy-4-(1,2-dihydroxyethyl)--lactams and a Study of Their Reactivity

Authors

Mollet K.; Goossens H.; Piens N.; Catak S.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.

Chemistry-A European Journal 2013. 19(10): 3383 - 3396. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201203314

[A1 Publication] ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order

Authors

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

Journal of Chemical Physics 2013. 138(7): 07408. IF: 3.1 10/39 [Q2]

http://dx.doi.org/10.1063/1.4791569

[A1 Publication] Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields

Authors

De Blieck A.; Catak S.; Debrouwer W.; Drabowicz J.; Hemelsoet K.; Verstraelen T.; Waroquier M.; Van Speybroeck V.; Stevens C.

European Journal of Organic Chemistry 2013. 2013(6): 1058 - 1067. IF: 3.154 14/58 [Q1]

http://dx.doi.org/10.1002/ejoc.201201437

[A1 Publication] Accurate prediction of 1H-chemical shifts in interstrand cross-linked DNA

Authors

Pauwels E.; Claeys D. D.; Martins J.; Waroquier M.; Bifulco G.; Van Speybroeck V.; Madder A.

RSC Advances 2013. 3(12): 3925 - 3938.

http://dx.doi.org/10.1039/C3RA22408B

[A1 Publication] New V-IV-Based Metal-Organic Framework Having Framework Flexibility and High CO2 Adsorption Capacity

Authors

Liu Y.-Y.; Couck S.; Vandichel M.; Grzywa M.; Leus K.; Biswas S.; Volkmer D.; Gascon J.; Kapteijn F.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

Inorganic Chemistry 2013. 52(1): 113 - 120. IF: 4.794 4/45 [Q1]

http://dx.doi.org/10.1021/ic301338a

[A1 Publication] Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations

Authors

Van Speybroeck V.; Hemelsoet K.; De Wispelaere K.; Qian Q.; Van der Mynsbrugge J.; De Sterck B.; Weckhuysen B. M.; Waroquier M.

ChemCatChem 2013. 5(1): 173 - 184. IF: 3.9 84/185 [Q2]

http://dx.doi.org/10.1002/cctc.201200580

2012

[A1 Publication] Design of zeolite by inverse sigma transformation

Authors

Verheyen E.; Joos L.; Van Havenbergh K.; Kasian N.; Gobechiya E.; Houthoofd K.; Hinterstein M.; Breynaert E.; Van Speybroeck V.; Waroquier M.; Bals S.; Van Tendeloo G.; Kirschhock C.; Martens J. A.

Nature Materials 2012. 11(12): 1059 - 1064. IF: 38.5 2/185 [Q1]

http://dx.doi.org/10.1038/nmat3455

[A1 Publication] Synthesis, characterization and sorption properties of NH2-MIL-47

Authors

Leus K.; Couck S.; Vandichel M.; Vanhaelewyn G.; Liu Y.-Y.; Marin G. B.; Van Driessche I.; Depla D.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

Physical Chemistry Chemical Physics 2012. 14(44): 15562 - 15570. IF: 2.9 116/185 [Q3]

http://dx.doi.org/10.1039/C2CP42137B

[A1 Publication] Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds

Authors

Yıldırım A.; Konuklar A.; Catak S.; Van Speybroeck V.; Waroquier M.; Doğan I.; Aviyente V.

Chemistry-A European Journal 2012. 18(40): 12725 - 12732. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201200363

[A1 Publication] Mechanistic insight into the cyclohexene epoxidation with VO(acac)(2) and tert-butyl hydroperoxide

Authors

Vandichel M.; Leus K.; Van Der Voort P.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2012. 294: 1 - 18. IF: 6.5 50/185 [Q2]

http://dx.doi.org/10.1016/j.jcat.2012.06.002

[A1 Publication] Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)

Authors

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

Journal of Chemical Theory and Computation 2012. 8(9): 3217 - 3231. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct300172m

[A1 Publication] Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol

Authors

Van Houteghem M.; Verstraelen T.; Ghysels A.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Physics 2012. 137(10): 104506. IF: 3.1 10/39 [Q2]

http://dx.doi.org/10.1063/1.4749929

[A1 Publication] The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes

Authors

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

Chemical Physics Letters 2012. 545: 138 - 143.

http://dx.doi.org/10.1016/j.cplett.2012.07.028

[A1 Publication] Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system

Authors

Ghysels A.; Vandichel M.; Verstraelen T.; van der Veen M. A.; De Vos D.; Waroquier M.; Van Speybroeck V.

Theoretical Chemistry Accounts 2012. 131(7): 1234.

http://dx.doi.org/10.1007/s00214-012-1234-7

[A1 Publication] Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems

Authors

Van Yperen-De Deyne A.; Pauwels E.; Van Speybroeck V.; Waroquier M.

Physical Chemistry Chemical Physics 2012. 14(30): 10690 - 10704. IF: 2.9 116/185 [Q3]

http://dx.doi.org/10.1039/C2CP41086A

[A1 Publication] Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: A computational approach to the propagation kinetics

Authors

Dogan B.; Catak S.; Van Speybroeck V.; Waroquier M.; Aviyente V.

Polymer 2012. 53(15): 3211 - 3219.

http://dx.doi.org/10.1016/j.polymer.2012.05.018

[A1 Publication] Electronic effects of linker substitution on Lewis acid catalysis with Metal-organic frameworks

Authors

Vermoortele F.; Vandichel M.; Van de Voorde B.; Ameloot R.; Waroquier M.; Van Speybroeck V.; De Vos D.

Angewandte Chemie - International Edition 2012. 51(20): 4887 - 4890. IF: 17.0 15/239 [Q1]

http://dx.doi.org/10.1002/anie.201108565

[A1 Publication] Radiation Products at 77 K in Trehalose Single Crystals: EMR and DFT Analysis

Authors

Tarpan M.; De Cooman H.; Hole E.; Waroquier M.; Callens F.

Journal of Physical Chemistry A 2012. 116(13): 3377-3387.

http://dx.doi.org/10.1021/jp300979g

[A1 Publication] Diastereoselective aldol reaction of zincated 3-chloro-3-methyl-1- azaallylic anions as key-step in the synthesis of 1,2,3,4- tetrasubstituted 3-chloroazetidines

Authors

Mangelinckx S.; De Sterck B.; Colpaert F.; Catak S.; Jacobs J.; Rooryck S.; Waroquier M.; Van Speybroeck V.; De Kimpe N.

Journal of Organic Chemistry 2012. 77(7): 3415 - 3425.

http://dx.doi.org/10.1021/jo300203t

[A1 Publication] Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines

Authors

Stankovic S.; Goossens H.; Catak S.; Tezcan M.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.

Journal of Organic Chemistry 2012. 77(7): 3181 - 3190.

http://dx.doi.org/10.1021/jo202637a

[A1 Publication] Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5

Authors

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

Journal of Physical Chemistry C 2012. 116(9): 5499 - 5508. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/jp2123828

[A1 Publication] Assessment of atomic charge models for gas-phase computations on polypeptides

Authors

Verstraelen T.; Pauwels E.; De Proft F.; Van Speybroeck V.; Geerlings P.; Waroquier M.

Journal of Chemical Theory and Computation 2012. 8(2): 661 - 676. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct200512e

[A1 Publication] Regioselectivity in the ring opening of non-activated aziridines

Authors

Stankovic S.; D'Hooghe M.; Catak S.; Waroquier M.; Van Speybroeck V.; De Kimpe N.; Ha H.-J.

Chemical Society Reviews 2012. 41(2): 643 - 665.

http://dx.doi.org/10.1039/C1CS15140A

[A1 Publication] The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene

Authors

Leus K.; Vandichel M.; Liu Y.-Y.; Muylaert I.; Musschoot J.; Vrielinck H.; Callens F.; Marin G. B.; Detavernier C.; Khimyak Y. Z.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

Journal of Catalysis 2012. 285(1): 196 - 207. IF: 6.5 50/185 [Q2]

http://dx.doi.org/10.1016/j.jcat.2011.09.014

[A1 Publication] Regioselectivity in the ring opening of non-activated aziridines

Authors

Stankovic S.; D'Hooghe M.; Catak S.; Waroquier M.; Van Speybroeck V.; De Kimpe N.; Ha H.-J.

Chemical Society Reviews 2012.

http://dx.doi.org/10.1039/C1CS15140A

[A1 Publication] Stockholder Projector Analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Authors

Vanfleteren D.; Van Neck D.; Bultinck P.; Ayers P. W.; Waroquier M.

Journal of Chemical Physics 2012.

http://dx.doi.org/10.1063/1.3673321

[A1 Publication] Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models

Authors

Verstraelen T.; Sukhomlinov S. V.; Van Speybroeck V.; Waroquier M.; Smirnov K.

Journal of Physical Chemistry C 2012. 116(1): 490 - 504. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/jp210129r

2011

[A1 Publication] Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density

Authors

Vanfleteren D.; Ghillemijn D.; Van Neck D.; Bultinck P.; Waroquier M.; Ayers P. W.

Journal of Computational Chemistry 2011. 32(16): 3485 - 3496. IF: 4.583 26/154 [Q1]

http://dx.doi.org/10.1002/jcc.21933

[A1 Publication] Crystal structure prediction for iron as inner core material in heavy terrestrial planets

Authors

Cottenier S.; Probert M. I. J.; Van Hoolst T.; Van Speybroeck V.; Waroquier M.

Earth and Planetary Science Letters 2011. 312(1-2): 237 - 242.

http://dx.doi.org/10.1016/j.epsl.2011.09.045

[A1 Publication] Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations

Authors

Winne J. M.; Catak S.; Waroquier M.; Van Speybroeck V.

Angewandte Chemie - International Edition 2011. 50(50): 11990 - 11993. IF: 17.0 15/239 [Q1]

http://dx.doi.org/10.1002/anie.201104930

[A1 Publication] Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34

Authors

Hemelsoet K.; Ghysels A.; Mores D.; De Wispelaere K.; Van Speybroeck V.; Weckhuysen B. M.; Waroquier M.

Catalysis Today 2011. 177(1): 12 - 24.

http://dx.doi.org/10.1016/j.cattod.2011.05.040

[A1 Publication] Controlling the Tacticity in the Polymerization of N-Isopropylacrylamide: a computational study

Authors

Furuncuoğlu T.; Değirmenci I.; Aviyente V.; Atilgan C.; De Sterck B.; Van Speybroeck V.; Waroquier M.

Polymer 2011. 52(24): 5503 - 5512.

http://dx.doi.org/10.1016/j.polymer.2011.10.009

[A1 Publication] Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: a Combined Computational and Experimental Study

Authors

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

Journal of Organic Chemistry 2011. 76(21): 8698 - 8709.

http://dx.doi.org/10.1021/jo201255z

[A1 Publication] Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines

Authors

Mollet K.; Catak S.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.

Journal of Organic Chemistry 2011. 76(20): 8364 - 8375.

http://dx.doi.org/10.1021/jo201556t

[A1 Publication] Competitive Reactions of Organophosphorus Radicals on Coke Surfaces

Authors

Catak S.; Hemelsoet K.; Hermosilla L.; Waroquier M.; Van Speybroeck V.

Chemistry-A European Journal 2011. 17(43): 12027 - 12036. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201100712

[A1 Publication] Cluster or periodic, static or dynamic - the challenge of calculating the g tensor of the solid-state glycine radical

Authors

Pauwels E.; Asher J.; Kaupp M.; Waroquier M.

Physical Chemistry Chemical Physics 2011. 13(41): 18638-18646.

http://dx.doi.org/10.1039/C1CP21452G

[A1 Publication] Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34

Authors

Hemelsoet K.; Nollet A.; Van Speybroeck V.; Waroquier M.

Chemistry-A European Journal 2011. 17(33): 9083 - 9093. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201100920

[A1 Publication] Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4

Authors

Dixit H.; Tandon N.; Saniz R.; Cottenier S.; Lamoen D.; Partoens B.; Van Speybroeck V.; Waroquier M.

New Journal of Physics 2011. 13: 063002.

http://dx.doi.org/10.1088/1367-2630/13/6/063002

[A1 Publication] UV-Raman and 29Si NMR Spectroscopy Investigation of the Nature of Silicate Oligomers Formed by Acid Catalyzed Hydrolysis and Polycondensation of Tetramethylorthosilicate

Authors

Depla A.; Verheyen E.; Verfeyken A.; Van Houteghem M.; Houthoofd K.; Van Speybroeck V.; Waroquier M.; Kirschhock C.; Martens J. A.

Journal of Physical Chemistry C 2011. 115(22): 11077 - 11088. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/jp109901v

[A1 Publication] The significance of parameters in charge equilibration models

Authors

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

Journal of Chemical Theory and Computation 2011. 7(6): 1750 - 1764. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct200006e

[A1 Publication] Catalytic and molecular separation properties of Zeogrids and Zeotiles

Authors

Martens J. A.; Thybaut J. W.; Denayer J. F. M.; Pulinthanathu Sree S.; Aerts A.; Reyniers M-F.; Van Speybroeck V.; Waroquier M.; Buekenhoudt A.; Vankelecom I.; Buijs W.; Persoons J.; Baron G. V.; Bals S.; Van Tendeloo G.; Marin G. B.; Jacobs P. A.; Kirschhock C.

Catalysis Today 2011. 168(1): 17 - 27.

http://dx.doi.org/10.1016/j.cattod.2011.01.036

[A1 Publication] Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system

Authors

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

Physical Review B 2011. 83(18): 184201.

http://dx.doi.org/10.1103/PhysRevB.83.184201

[A1 Publication] Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K

Authors

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

Physical Chemistry Chemical Physics 2011.

http://dx.doi.org/10.1039/C0CP02616F

[A1 Publication] Synthesis of 3-Methoxyazetidines via an Aziridine to Azetidine Rearrangement and Theoretical Rationalization of the Reaction Mechanism

Authors

Stankovic S.; Catak S.; D'Hooghe M.; Goossens H.; Abbaspour Tehrani K.; Bogaert P.; Waroquier M.; Van Speybroeck V.; De Kimpe N.

Journal of Organic Chemistry 2011. 76(7): 2157 - 2167.

http://dx.doi.org/10.1021/jo102555r

[A1 Publication] Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

Authors

De Moor B.; Ghysels A.; Reyniers M-F.; Van Speybroeck V.; Waroquier M.; Marin G. B.

Journal of Chemical Theory and Computation 2011. 7(4): 1090 - 1101. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct1005505

[A1 Publication] Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics

Authors

Hemelsoet K.; De Vleeschouwer F.; Van Speybroeck V.; De Proft F.; Geerlings P.; Waroquier M.

ChemPhysChem 2011. 12(6): 1100 - 1108. IF: 2.2 140/185 [Q4]

http://dx.doi.org/10.1002/cphc.201000788

[A1 Publication] Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+ Defects in NaCl as Case Study

Authors

Sakhabutdinova N.; Van Yperen-De Deyne A.; Pauwels E.; Van Speybroeck V.; Vrielinck H.; Callens F.; Waroquier M.

Journal of Physical Chemistry A 2011. 115(9): 1721 - 1733.

http://dx.doi.org/10.1021/jp109517g

[A1 Publication] Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth

Authors

Van Houteghem M.; Verstraelen T.; Van Neck D.; Kirschhock C.; Martens J. A.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2011. 7(4): 1045 - 1061. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct100538c

[A1 Publication] 29Si NMR and UV-Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol-Gel Chemistry

Authors

Depla A.; Lesthaeghe D.; van Erp T. S.; Aerts A.; Houthoofd K.; Fan F.; Li C.; Van Speybroeck V.; Waroquier M.; Kirschhock C.; Martens J. A.

Journal of Physical Chemistry C 2011. 115(9): 3562 - 3571. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/jp109901v

[A1 Publication] First principle kinetic studies of zeolite-catalyzed methylation reactions

Authors

Van Speybroeck V.; Van der Mynsbrugge J.; Vandichel M.; Hemelsoet K.; Lesthaeghe D.; Ghysels A.; Marin G. B.; Waroquier M.

Journal of the American Chemical Society 2011. 133(4): 888 - 899. IF: 15.7 17/239 [Q1]

http://dx.doi.org/10.1021/ja1073992

[A1 Publication] Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

Authors

Ghysels A.; Lee Woodcock III H.; Larkin J. D.; Miller B. T.; Shao Y.; Kong J.; Van Neck D.; Van Speybroeck V.; Waroquier M.; Brooks B. R.

Journal of Chemical Theory and Computation 2011. 7(2): 496 - 514. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct100473f

[A1 Publication] Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5

Authors

Lesthaeghe D.; Van der Mynsbrugge J.; Vandichel M.; Waroquier M.; Van Speybroeck V.

ChemCatChem 2011. 3(1): 208 - 212.

http://dx.doi.org/10.1002/cctc.201000286

2010

[A1 Publication] Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study

Authors

Pauwels E.; Declerck R.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry B 2010. 114(49): 16655 - 16665.

http://dx.doi.org/10.1021/jp109763t

[A1 Publication] Structures of cyclic dipeptides: an X-ray and computational study of cis- and trans-cyclo(Pip-Phe), cyclo(Pro-Phe) and their N-methyl derivatives

Authors

Budesinsky M.; Cisarova I.; Podlaha J.; Borremans F.; Martins J. C.; Waroquier M.; Pauwels E.

Acta Crystallographica Section B Structural Science 2010.

http://dx.doi.org/10.1107/S0108768110040243

[A1 Publication] Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways

Authors

D'Hooghe M.; Catak S.; Stankovic S.; Waroquier M.; Kim Y.; Ha H.-J.; Van Speybroeck V.; De Kimpe N.

European Journal of Organic Chemistry 2010. 2010(25): 4920 - 4931. IF: 3.206 13/56 [Q1]

http://dx.doi.org/10.1002/ejoc.201000486

[A1 Publication] TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

Authors

Ghysels A.; Verstraelen T.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Information and Modeling 2010. 50(9): 1736 - 1750. IF: 5.3 15/72 [Q1]

http://dx.doi.org/10.1021/ci100099g

[A1 Publication] Kinetic and Mechanistic Study on p-Quinodimethane Formation in the Sulfinyl Precursor Route for the Polymerization of Poly(p-phenylenevinylene) (PPV)

Authors

Hermosilla L.; Catak S.; Van Speybroeck V.; Waroquier M.; Vandenbergh J.; Motmans F.; Adriaensens P.; Lutsen L.; Cleij T.; Vanderzande D.

Macromolecules 2010. 43(18): 7424 - 7433.

http://dx.doi.org/10.1021/ma1013012

[A1 Publication] Conformational Sampling of Macrocyclic Alkenes Using a Kennard−Stone-Based Algorithm

Authors

Claeys D. D.; Verstraelen T.; Pauwels E.; Stevens C. V.; Waroquier M.; Van Speybroeck V.

Journal of Physical Chemistry A 2010. 114(25): 6879 - 6887.

http://dx.doi.org/10.1021/jp1022778

[A1 Publication] Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization

Authors

Catak S.; D'Hooghe M.; Verstraelen T.; Hemelsoet K.; Van Nieuwenhove A.; Ha H.-J.; Waroquier M.; De Kimpe N.; Van Speybroeck V.

Journal of Organic Chemistry 2010. 75(13): 4530 - 4541.

http://dx.doi.org/10.1021/jo100687q

[A1 Publication] Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate

Authors

Değirmenci I.; Eren S.; Aviyente V.; De Sterck B.; Hemelsoet K.; Van Speybroeck V.; Waroquier M.

Macromolecules 2010. 43(13): 5602 - 5610.

http://dx.doi.org/10.1021/ma100608g

[A1 Publication] The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexeneoxidation

Authors

Leus K.; Muylaert I.; Vandichel M.; Marin G. B.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

Chemical Communications 2010. 46(28): 5085 - 5087.

http://dx.doi.org/10.1039/C0CC01506G

[A1 Publication] Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates

Authors

Claeys D. D.; Stevens C. V.; Roman B. I.; Van De Caveye P.; Waroquier M.; Van Speybroeck V.

Organic & Biomolecular Chemistry 2010. 8(16): 3644 - 3654.

http://dx.doi.org/10.1039/C002926B

[A1 Publication] Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion

Authors

Vandichel M.; Lesthaeghe D.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2010. 271(1): 67 - 78. IF: 6.5 50/185 [Q2]

http://dx.doi.org/10.1016/j.jcat.2010.02.001

[A1 Publication] Comparative study of various normal mode analysis techniques based on partial Hessians

Authors

Ghysels A.; Van Speybroeck V.; Pauwels E.; Catak S.; Brooks B. R.; Van Neck D.; Waroquier M.

Journal of Computational Chemistry 2010. 31(5): 994 - 1007. IF: 4.8 74/239 [Q2]

http://dx.doi.org/10.1002/jcc.21386

[A1 Publication] Bond Dissociation Energies of Organophosphorus Compounds: an Assessment of Contemporary Ab Initio Procedures

Authors

Hemelsoet K.; Van Durme F.; Van Speybroeck V.; Reyniers M-F.; Waroquier M.

Journal of Physical Chemistry A 2010. 114(8): 2864 - 2873.

http://dx.doi.org/10.1021/jp908502d

[A1 Publication] On the identity of the radiation-induced stable alanine radical

Authors

Pauwels E.; De Cooman H.; Waroquier M.; Hole E. O.; Sagstuen E.

Physical Chemistry Chemical Physics 2010.

http://dx.doi.org/10.1039/C004380J

[A1 Publication] Intramolecular π−π Stacking Interactions in 2-Substituted N,N-Dibenzylaziridinium Ions and Their Regioselectivity in Nucleophilic Ring-Opening Reactions

Authors

Catak S.; D'Hooghe M.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

Journal of Organic Chemistry 2010. 75(3): 885 - 896.

http://dx.doi.org/10.1021/jo902493w

[A1 Publication] Oxidation and Reduction Products of X Irradiation at 10 K in Sucrose Single Crystals: Radical Identification by EPR, ENDOR, and DFT

Authors

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

Journal of Physical Chemistry B 2010. 114(1): 666 - 674.

http://dx.doi.org/10.1021/jp909247z

[A1 Publication] Solvent Effects on Free Radical Polymerization Reactions: The Influence of Water on the Propagation Rate of Acrylamide and Methacrylamide

Authors

De Sterck B.; Vaneerdeweg R.; Du Prez F.; Waroquier M.; Van Speybroeck V.

Macromolecules 2010. 43(2): 827 - 836.

http://dx.doi.org/10.1021/ma9018747

[A1 Publication] Hydrogen Radical Additions to Unsaturated Hydrocarbons and the Reverse β-Scission Reactions: Modeling of Activation Energies and Pre-Exponential Factors

Authors

Sabbe M.; Reyniers M-F.; Waroquier M.; Marin G. B.

ChemPhysChem 2010. 11(1): 195-210.

http://dx.doi.org/10.1002/cphc.200900509

[A1 Publication] Partitioning of the molecular density matrix over atoms and bonds

Authors

Vanfleteren D.; Van Neck D.; Bultinck P.; Ayers P. W.; Waroquier M.

Journal of Chemical Physics 2010.

http://dx.doi.org/10.1063/1.3394018

[A1 Publication] Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Authors

Vanfleteren D.; Van Neck D.; Bultinck P.; Ayers P. W.; Waroquier M.

Journal of Chemical Physics 2010.

http://dx.doi.org/10.1063/1.3521493

[A1 Publication] Electron Magnetic Resonance and Density Functional Theory Study of Room Temperature X-Irradiated β-d-Fructose Single Crystals

Authors

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

Journal of Physical Chemistry A 2010. 114(47): 12417 - 12426.

http://dx.doi.org/10.1021/jp107777v

[A1 Publication] Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions

Authors

Sabbe M.; Vandeputte A. G.; Reyniers M-F.; Waroquier M.; Marin G. B.

Physical Chemistry Chemical Physics 2010.

http://dx.doi.org/10.1039/B919479G

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] 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 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] 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

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

Authors

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

IAP PL3 meeting, Mons, BE, 05/02/2015

[Talk] 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.

IAP, joint WP1/PL1 meeting, Mons, BE, 05/02/2015

[Talk] The influence of proton mobility on the zeolite-catalyzed methanol conversion process

Authors

De Wispelaere K.; Ensing B.; Moors S. L.; Hemelsoet K.; Waroquier M.; Meijer E. J.; Van Speybroeck V.

2nd Euro-Asia Zeolite Conference 2015, Nice, FR, 25/01/2015 - 28/01/2015

2014

[Talk] Activity and selectivity for the aldol condensation on UiO-66 versus UiO-66-NH2

Authors

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

Winter School for Theoretical Chemistry and Spectroscopy, Han-sur-Lesse, BE, 08/12/2014 - 12/12/2014

[Talk] Thermal Equilibration of Endiandric Acids and the [1,5] Sigmatropic Shift in Bicyclo[4.2.0]octa-2,4-dienes

Authors

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

MOLCHEM2014, Istanbul, TR, 19/12/2014

[Talk] 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

[Talk] Modeling Electrostatic Penetration Effects with Atoms in Molecules

Authors

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

Symposium on Molecular Electrostatic Potentials, Brussels, BE, 22/10/2014

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

Authors

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

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

[Talk] Computational study of the reversible opening-closing of the COK-14 zeolite

Authors

Joos L.; Verheyen E.; Breynaert 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

[Talk] Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites

Authors

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

6 th FEZA Conference 2014, Leipzig, DE, 08/09/2014 - 11/09/2014

[Talk] Computational study of the reversible opening-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.

248th National Meeting of the American-Chemical-Society (ACS 2014), San Francisco, US, 10/08/2014 - 14/08/2014

[Talk] 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.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

Telluride Workshop on Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride, US, 15/06/2014 - 19/06/2014

[Talk] Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process

Authors

De Wispelaere K.; Moors S. L.; Ensing B.; Hemelsoet K.; Meijer E. J.; Waroquier M.; Van Speybroeck V.

15th International Conference on Theoretical Aspects of Catalysis (ICTAC15), London, GB, 30/06/2014 - 04/07/2014

[Talk] A theoretical assignment scale of aromatic and aliphatic MTO intermediates

Authors

Hemelsoet K.; Qian Q.; De Wispelaere K.; De Meyer T.; Van Yperen-De Deyne A.; Waroquier M.; Weckhuysen B. M.; Van Speybroeck V.

NCCC XV, Noordwijkerhout, NL, 10/03/2014 - 12/03/2014

[Talk] Charge transfer in polarizable force fields: Importance of the electronic kinetic energy

Authors

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

247th ACS National Meeting & Exposition - Spring 2014, Dallas, US, 16/03/2014 - 20/03/2014

[Talk] Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability

Authors

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

247th ACS National Meeting & Exposition - Spring 2014, Dallas, US, 16/03/2014 - 20/03/2014

[Talk] Molecular dynamics study of diffusion in 8-ring zeolites

Authors

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

NCCC XV, Noordwijkerhout, NL, 10/03/2014 - 12/03/2014

[Talk] Molecular dynamics kinetic study on zeolite-catalyzed reactions

Authors

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

NCCC XV, Noordwijkerhout, NL, 10/03/2014 - 12/03/2014

[Talk] Modeling aldol condensations in UiO-66 type materials

Authors

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

12th Chemistry Conference for Young Scientists (ChemCys 2014), Blankenberge, BE, 27/02/2014 - 28/02/2014

[Talk] Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity

Authors

Piens N.; Mollet K.; Goossens H.; Catak S.; Waroquier M.; Törnroos K.; Van Speybroeck V.; De Kimpe N.; D'Hooghe M.

12th Chemistry Conference for Young Scientists (ChemCys 2014), Blankenberge, BE, 27/02/2014 - 28/02/2014

2013

[Talk] Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity

Authors

Piens N.; Mollet K.; Goossens H.; Catak S.; Waroquier M.; Törnroos K.; Van Speybroeck V.; De Kimpe N.; D'Hooghe M.

17th Sigma-Aldrich Organic Synthesis Meeting, Blankenberge, BE, 05/12/2013 - 06/12/2013

[Talk] Characterization of Methanol-to-Olefin Intermediates in Chabazite Zeolites using in-situ UV/Vis Microspectroscopy combined with Ab Initio Simulations

Authors

Hemelsoet K.; Qian Q.; De Wispelaere K.; De Meyer T.; Van Yperen-De Deyne A.; Waroquier M.; Weckhuysen B. M.; Van Speybroeck V.

XIth European Congress on Catalysis, Lyon, FR, 01/09/2013 - 06/09/2013

[Talk] Kinetic and Mechanistic Study on the radical PPV polymerization via the Gilch route including diradical character of different monomers and dimers

Authors

Durdevic J.; Catak S.; Champagne B.; Junkers T.; Vanderzande D.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Talk] Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment

Authors

Van der Mynsbrugge J.; Schallmoser S.; Sanchez-Sanchez M.; Waroquier M.; Lercher J. A.; Van Speybroeck V.

Gordon Research Seminar Nanoporous Materials & Their Applications, Holderness, US, 10/08/2013 - 11/08/2013

[Talk] Design of zeolite by inverse sigma transformation

Authors

Verheyen E.; Joos L.; Van Havenbergh K.; Breynaerts E.; Kasian N.; Gobechiya E.; Houthoofd K.; Martineau C.; Hinterstein M.; Taulelle F.; Van Speybroeck V.; Waroquier M.; Bals S.; Van Tendeloo G.; Kirschhock C.; Martens J. A.

IZC17, Moscow, RU, 07/07/2013 - 12/07/2013

[Talk] A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials

Authors

Vanduyfhuys L.; Verstraelen T.; Vanpoucke D. E. P.; Waroquier M.; Van Speybroeck V.

MACADEMIA Annual Meeting, Brussels, BE, 10/06/2013 - 11/06/2013

[Talk] Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach

Authors

Bogaerts T.; Vandichel M.; Liu Y.-Y.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

Congress on Catalysis Applied to. Fine Chemicals, Turku, FI, 16/06/2013 - 19/06/2013

[Talk] Theorethical thermochemistry of Po interacting with LBE and filter materials

Authors

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

Semi-annual SEARCH progress meeting, Pula, IT, 06/05/2013 - 08/05/2013

[Talk] Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics

Authors

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

NCCC XIV, Noordwijkerhout, NL, 11/03/2013 - 13/03/2013

[Talk] Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials

Authors

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

IAP P7/05 Platform 3 meeting, Namur, BE, 10/01/2013

2012

[Talk] Theorethical thermochemistry of Po interacting with LBE and filter materials

Authors

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

11th International Workshop on Spallation Materials Technology, Ghent, BE, 05/11/2012 - 09/11/2012

[Talk] Bond Dissociation & Electronegativity Equalization

Authors

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

GQCG Discussion day on Exchange-correlation and Chemical Bonding, Ghent, BE, 08/10/2012

[Talk] Pragmatic band gap calculations as a 'sieve' for experimental tabulations

Authors

Tomecka D. M.; Cottenier S.; Van Speybroeck V.; Waroquier M.

17th ETSF Workshop on Electronic Excitations, Coimbra, PT, 02/10/2012 - 05/10/2012

[Talk] Modeling Lewis acid catalyzed reactions in MOFs: How to solve the challenges?

Authors

Vandichel M.; Vermoortele F.; Van de Voorde B.; Cottenie S.; De Vos D.; Waroquier M.; Van Speybroeck V.

MOF2012, Edinburgh, GB, 16/09/2012 - 19/09/2012

[Talk] Electronic modification and controlled defect introduction improve the catalytic activity of Zr-MOFs

Authors

Vermoortele F.; Van de Voorde B.; Bueken B.; Ameloot R.; De Vos D.; Vandichel M.; Waroquier M.; Van Speybroeck V.

MOF2012, Edinburgh, GB, 16/09/2012 - 19/09/2012

[Talk] A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies

Authors

Van Speybroeck V.; Hemelsoet K.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Qian Q.; Weckhuysen B. M.

ICC 2012, München, DE, 01/07/2012 - 06/07/2012

[Talk] Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study

Authors

Hemelsoet K.; Qian Q.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Weckhuysen B. M.; Van Speybroeck V.

ZMPC2012, Hiroshima, JP, 28/07/2012 - 01/08/2012

[Talk] Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study

Authors

Hemelsoet K.; Qian Q.; De Wispelaere K.; Waroquier M.; Weckhuysen B. M.; Van Speybroeck V.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Talk] Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis

Authors

Joos L.; Filot I.; Waroquier M.; Cottenier S.; Van Speybroeck V.; van Santen R. A.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Talk] An REMD and QM/MM study into the sequence effect on asparagine deamidation

Authors

Pauwels E.; Moors S. L.; Felix J.; Savvides S. N.; Waroquier M.; Van Speybroeck V.; Catak S.

Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches, Lugano, CH, 13/06/2012 - 15/06/2012

[Talk] Valence Force Fields for Microporous Materials

Authors

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

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Talk] The role of Kohn-Sham response in polarizable force fields

Authors

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

Current Status of Conceptual Density Functional Theory, Ghent, BE, 13/04/2012

[Talk] ACKS2: atom-condensed Khon Sham DFT approximated to second order

Authors

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

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Talk] Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology

Authors

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

NCCC XIII, Noordwijkerhout, NL, 05/03/2012 - 07/03/2012

[Talk] Effect of the (n +1) residue on peptide deamidation

Authors

Catak S.; Felix J.; Van Speybroeck V.; Waroquier M.; Pauwels E.

ACS Spring 2012 National Meeting & Exposition, San Diego, US, 25/03/2012 - 29/03/2012

2011

[Talk] Role of polyaromatics in coke growth processes

Authors

Hemelsoet K.; Van Speybroeck V.; Waroquier M.

WOG meeting 'Fundamental and Applied Aspects of Density Functional Theory', Ghent, BE, 28/10/2011

[Talk] Investigation of Confinement Effects on Zeolite-Catalyzed Methylation Reactions

Authors

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

9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2011), Santiago de Compostela, ES, 17/07/2011 - 22/07/2011

[Talk] Structure prediction in the Zn-Al-O phase diagram

Authors

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

DN-NSM 2011 international workshop, Poitiers, FR, 23/06/2011 - 25/06/2011

[Talk] Molecular modeling of flavin ring plasticity: in-silico mutation of an Old Yellow Enzyme

Authors

Pauwels E.; Elegheert J.; Waroquier M.; Savvides S. N.

2nd Belgian Biophysical Society Young Scientist Day, Ghent, BE, 31/05/2011

[Talk] Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion: a combined DFT and experimental study

Authors

Hemelsoet K.; Aramburo L.; Mores D.; Van Speybroeck V.; Weckhuysen B. M.; Waroquier M.

NCCC XII, Noordwijkerhout, NL, 28/02/2011 - 02/03/2011

[Talk] Understanding framework flexibility by Monte Carlo simulation

Authors

Ghysels A.; Van Speybroeck V.; Waroquier M.; Smit B.

ACS Spring 2011 National Meeting & Exposition, Anaheim, US, 27/03/2011 - 31/03/2011

[Talk] Kinetic study of methylation reactions in zeolites

Authors

Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

ACS Spring 2011 National Meeting & Exposition, Anaheim, US, 27/03/2011 - 31/03/2011

[Talk] Advanced normal mode analysis for multi-scale modeling

Authors

Ghysels A.; Miller B. T.; Waroquier M.; Brooks B. R.

ACS Spring 2011 National Meeting & Exposition, Anaheim, US, 27/03/2011 - 31/03/2011

[Talk] Modeling Lewis catalyzed reactions in Metal Organic Frameworks

Authors

Vandichel M.; Cottenie S.; Vermoortele F.; De Vos D.; Waroquier M.; Van Speybroeck V.

NCCC XII, Noordwijkerhout, NL, 28/02/2011 - 02/03/2011

2010

[Talk] Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method

Authors

Ghysels A.; Lee Woodcock III H.; Shao Y.; Kong J.; Brooks B. R.; Van Neck D.; Van Speybroeck V.; Waroquier M.

North American Meeting on Industrial and Applied Mathematics (NAMIAM), Huatulco, MX, 06/12/2010 - 11/12/2010

[Talk] QM Metadynamics Study on Peptide Deamidation

Authors

Catak S.; De Sterck B.; Bulo R. E.; Waroquier M.; Van Speybroeck V.

Chemical Physics Congress-IX, Cesme, TR, 14/10/2010 - 16/10/2010

[Talk] First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants

Authors

Van Speybroeck V.; Van der Mynsbrugge J.; Vandichel M.; Hemelsoet K.; Lesthaeghe D.; Waroquier M.

1st International Workshop of the European Nanoporous Materials Institut e of Excellence (ENMIX), Antwerp, BE, 04/10/2010 - 05/10/2010

[Talk] Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics

Authors

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

Metal Organic Frameworks (MOF 2010), Marseille, FR, 05/09/2010 - 08/09/2010

[Talk] Crystalline Fe under TPa pressures: simple or complex?

Authors

Cottenier S.; Probert M.; Van Speybroeck V.; Waroquier M.

International Conference on Advanced Materials Modeling (ICAMM 2010), Nantes, FR, 08/07/2010 - 10/07/2010

[Talk] Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition

Authors

Hemelsoet K.; Nollet A.; Van Speybroeck V.; Waroquier M.

IZC-IMMS 2010, Sorrento, IT, 04/07/2010 - 09/07/2010

[Talk] The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison

Authors

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

Advances in the Implementation of Polarizable Force Fields for Molecular Simulations, Lausanne, CH, 07/06/2010 - 09/06/2010

[Talk] Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites

Authors

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

IZC-IMMS 2010, Sorrento, IT, 04/07/2010 - 09/07/2010

[Talk] Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins

Authors

De Sterck B.; Catak S.; Waroquier M.; Van Speybroeck V.

ACS Spring 2010 National Meeting & Exposition, San Francisco, US, 17/03/2010 - 25/03/2010

[Talk] QM metadynamics study on asparagine deamidation in proteins

Authors

Catak S.; De Sterck B.; Waroquier M.; Van Speybroeck V.

ACS Spring 2010 National Meeting & Exposition, San Francisco, US, 17/03/2010 - 25/03/2010

[Talk] Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective

Authors

Vandichel M.; Van der Mynsbrugge J.; Verstraelen T.; Maes M.; Alaerts L.; De Vos D.; Waroquier M.

NCCC XI, Noordwijkerhout, NL, 01/03/2010 - 03/03/2010

[Talk] DFT-based Elucidation of Asparagine Deamidation in Peptides and Proteins

Authors

Catak S.; De Sterck B.; Monard G.; Aviyente V.; Waroquier M.; Van Speybroeck V.

Quantum Chemistry in Belgium 9th edition (QCB9), Louvain-la-Neuve, BE, 26/01/2010

2009

[Talk] Elucidation of radiation-induced processes using DFT calculations

Authors

Pauwels E.; Sagstuen E.; Hole E. O.; Waroquier M.

RRS: 55th Annual Meeting of the Radiation Research Society, Savannah, US, 03/10/2009 - 07/10/2009

[Talk] 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.

International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009), Rhodos, GR, 29/09/2009 - 04/10/2009

[Talk] Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study

Authors

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

7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15, Antwerp, BE, 06/09/2009 - 11/09/2009

[Talk] Growth of naphthalenic HP species: influence of the CHA topology from a molecular perspective

Authors

Hemelsoet K.; Nollet A.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

InGAP NANOCAT Summerschool 2009, Trondheim, NO, 21/06/2009 - 26/06/2009

[Talk] Elucidation of radiation-induced processes using DFT calculations

Authors

Pauwels E.; Sagstuen E.; Hole E. O.; Waroquier M.

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

[Talk] Deactivation of the catalyst during the MTO process from a molecular modeling perspective

Authors

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

NCCC X, Noordwijkerhout, NL, 02/03/2009 - 05/03/2009

[Talk] Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study (1st prize Young Investigator Award, ERR 2008)

Authors

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

ERR 2008 congres (The 36th annual meeting of the European Radiation Research), Tours, FR, 01/09/2008 - 04/09/2008

2008

[Talk] Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods

Authors

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

Symposium DFT in Chile and Flanders, Brussels, BE, 28/11/2008

[Talk] On the development of a partial vibrational analysis within a QM/MM approach

Authors

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

3rd CMM 'Users Meet Developers' Workshop on QM/MM Simulations, Philadelphia, US, 21/08/2008 - 23/08/2008

[Talk] The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Second-Generation Grubbs’ Catalyst

Authors

Claeys D. D.; Dieltiens N.; Stevens C. V.; Van Speybroeck V.; Waroquier M.

NCCC IX, Noordwijkerhout, NL, 03/03/2008 - 05/03/2008

[Talk] Formation mechanisms for new zeolite materials from a molecular modeling perspective

Authors

Van Speybroeck V.; Verstraelen T.; Vansteenkiste P.; Lesthaeghe D.; Aerts A.; Kirschhock C.; Martens J. A.; Waroquier M.

NCCC IX, Noordwijkerhout, NL, 03/03/2008 - 05/03/2008

2007

[Talk] First Principle Simulations Of Reactions In Organic Solvents

Authors

Van Speybroeck V.; D'Hooghe M.; De Kimpe N.; Waroquier M.

AIChE's 2007 Annual Meeting, Salt Lake City, US, 04/11/2007 - 09/11/2007

[Talk] Using Elementary Reactions to Model Growth Processes of Polyaromatic Hydrocarbons under Pyrolysis Conditions of Light Feedstocks

Authors

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

AIChE's 2007 Annual Meeting, Salt Lake City, US, 04/11/2007 - 09/11/2007

[Talk] Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values

Authors

Sabbe M.; De Vleeschouwer F.; Van Speybroeck V.; Waroquier M.; Reyniers M-F.; Marin G. B.

Thermodynamics 2007, Rueil-Malmaison, FR, 26/09/2007 - 28/09/2007

[Talk] Nanoslab formation from MFI precursors with interacting TPAOH

Authors

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

Advanced micro- and mesoporous materials, Varna, BG, 06/09/2007 - 09/09/2007

[Talk] New force-field models for biporous zeolites with guest molecules

Authors

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

Advanced micro- and mesoporous materials, Varna, BG, 06/09/2007 - 09/09/2007

[Talk] Methanol-to-olefin conversion from first principles: unraveling the complex reaction network

Authors

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

Europacat VIII, Turku/Abo, FI, 26/08/2007 - 31/08/2007

[Talk] Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks

Authors

De Sterck B.; Van Speybroeck V.; Waroquier M.

ACS Fall Meeting, Boston, US, 19/08/2007 - 23/08/2007

[Talk] Tackling the methanol-to-olefin problem through theoretical calculations: direct mechanisms vs. hydrocarbon pool model

Authors

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

15th International Zeolite Conference, Changping Qu, CN, 12/08/2007 - 17/08/2007

[Talk] Tentative Models for Radiation-Induced Defects in Sucrose Single Crystals at Room Temperature: a Combined EMR and DFT study

Authors

De Cooman H.; Dimitrova A.; Pauwels E.; Vrielinck H.; Sagstuen E.; Yordanov N. D.; Waroquier M.; Callens F.

10th International Workshop on Electron Magnetic Resonance Of Disordered Systems, Sofia, BG, 07/06/2007 - 14/06/2007

[Talk] Ab initio evaluation of 3-halo-1-azaallyl anions as synthetic building blocks

Authors

De Sterck B.; Declerck R.; Van Speybroeck V.; Waroquier M.

National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry, 24/05/2007

[Talk] Rationalization of the polymerization of acrylates

Authors

Aviyente V.; Değirmenci I.; Avci D.; Van Speybroeck V.; Van Cauter K.; Waroquier M.

233rd National Meeting of the Cellulose-and-Renewable-Materials-Division of the American-Chemical-Society (ACS), Chicago, US, 25/03/2007 - 29/03/2007

[Talk] New methods in force-field development

Authors

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

NCCC VII, Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

[Talk] The methanol-to-olefin process from theoretical perspective

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Waroquier M.

NCCC VII, Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

2006

[Talk] Modeling Elementary Reactions in Coke Formation from First Principles

Authors

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

AIChE (American Institute of Chemical Engineering) , Industrial Applications of Computational Chemistry and Molecular Simulations, San Francisco, US, 12/11/2006 - 17/11/2006

[Talk] On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts

Authors

Van Speybroeck V.; de Vries J. G.; Meier R. J.; Waroquier M.

232nd ACS National Meeting, Division of Inorganic Chemistry, Section Organometallic: Catalysis, San Francisco, US, 10/09/2006 - 14/09/2006

[Talk] Theoretical study on elementary reaction steps in the methanol-to-olefin process

Authors

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

232nd ACS national meeting: 'Symposium on Clean Fuels from Biomass', San Francisco, US, 10/09/2006 - 14/09/2006

[Talk] New developments in the parameterization of force fields based on ab initio training data

Authors

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

CECAM Workshop: Computational aspects of building blocks, nucleation, and synthesis of porous materials, Lyon, FR, 28/08/2006 - 31/08/2006

[Talk] Ab initio rate coefficients for hydrogen abstraction reactions

Authors

Sabbe M.; Vandeputte A. G.; Reyniers M-F.; Van Speybroeck V.; Waroquier M.; Marin G. B.

3rd International conference on Foundations of Molecular Modeling and Simulation (FOMMS 2006), Blaine, US, 09/07/2006 - 14/07/2006

[Talk] Physisorption of C2-C8 alkenes in H-FAU and H-ZSM-5

Authors

De Moor B.; Kint E.; Reyniers M-F.; Van Speybroeck V.; Waroquier M.; Marin G. B.

3rd International conference on Foundations of Molecular Modeling and Simulation (FOMMS 2006), Blaine, US, 09/07/2006 - 14/07/2006

[Talk] Elementary reactions in the MTO process: Are we finally on the right track?

Authors

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

11th International Conference on Theoretical Aspects of Catalysis, Berlin, DE, 11/06/2006 - 14/06/2006

[Talk] On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts

Authors

Van Speybroeck V.; Waroquier M.; de Vries J. G.; Meier R. J.

11th International Conference on Theoretical Aspects of Catalysis, Berlin, DE, 11/06/2006 - 14/06/2006

[Talk] Identifying radiation-induced radicals in sugars based on ab-initio calculations

Authors

Pauwels E.; Vanhaelewyn G.; Waroquier M.

IXth International Workshop on Radiation Damage to DNA, Tekirova, TR, 13/05/2006 - 17/05/2006

[Talk] Reactivity of Radical Reactions involving Polycyclic Aromatic Hydrocarbons

Authors

Hemelsoet K.; Van Speybroeck V.; Moran D.; Radom L.; Waroquier M.

Reactivity Symposium 2006, Theoretical aspects of reactivity, Brussels, BE, 05/04/2006 - 07/04/2006

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] 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] 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] 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.

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

[Poster] New quasi-1D materials: DFT-study of breathing metal-organic frameworks

Authors

Vanpoucke D. E. P.; Jaeken J.; De Baerdemacker S.; Lejaeghere K.; Ghysels A.; Waroquier M.; Van Speybroeck V.

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

[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.

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

[Poster] Characterisation of aromatic and aliphatic MTO intermediates using theoretical excitation and emission spectra

Authors

Hemelsoet K.; Qian Q.; De Wispelaere K.; De Meyer T.; Ruiz-Martinez J.; Waroquier M.; Weckhuysen B. M.; Van Speybroeck V.

6 th FEZA Conference 2014, Leipzig, DE, 08/09/2014 - 11/09/2014

[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.

6 th FEZA Conference 2014, Leipzig, DE, 08/09/2014 - 11/09/2014

[Poster] PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers

Authors

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

Promoting Female excellence in Theoretical and Computational Chemistry II, Oslo, NO, 13/06/2014 - 16/06/2014

[Poster] Extended Hirshfeld: Atomic charges that combine accurate electrostatics with transferability

Authors

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

247th ACS National Meeting & Exposition - Spring 2014, Dallas, US, 16/03/2014 - 20/03/2014

[Poster] Active site engineering of Metal-Organic-Frameworks guided by molecular modeling

Authors

Vandichel M.; Moors S. L.; Vermoortele F.; De Vos D.; Waroquier M.; Van Speybroeck V.

Long time dynamics from short time simulations, Lugano, CH, 12/03/2014 - 14/03/2014

[Poster] Modeling aldol condensations in UiO-66 type materials

Authors

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

XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, NL, 10/03/2014

[Poster] Modeling aldol condensations in UiO-66 type materials

Authors

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

MolSim 2014, Amsterdam, NL, 06/01/2014 - 17/01/2014

2013

[Poster] DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV

Authors

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

Structure-property relationships of molecular precursors to organic electronics, Lausanne, CH, 22/10/2013 - 25/10/2013

[Poster] Detail insight in the catalytic activity of UiO-66 type materials

Authors

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

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations

Authors

Hemelsoet K.; Qian Q.; De Meyer T.; De Wispelaere K.; Weckhuysen B. M.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Functionalized Metal-Organic Frameworks: MIL-47(V)+X : a computational investigation of its properties

Authors

Vanpoucke D. E. P.; Biswas S.; Verstraelen T.; Vandichel M.; Couck S.; Leus K.; Liu Y.-Y.; Waroquier M.; Van Speybroeck V.; Denayer J. F. M.; Van Der Voort P.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] ACKS2: Atom-condensed Kohn-Sham DFT approximated to 2nd order

Authors

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

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input

Authors

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

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials

Authors

Vanduyfhuys L.; Verstraelen T.; Vanpoucke D. E. P.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5

Authors

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

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Vibrational Fingerprint of Spectroscopic Properties

Authors

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

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Atom-Condensed Kohn Sham DFT approximated to second order

Authors

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

DFT2013, Durham, GB, 09/09/2013 - 13/09/2013

[Poster] Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5

Authors

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

Molecular Kinetics 2013, Berlin, DE, 02/09/2013 - 05/09/2013

[Poster] Computational Rationalization of the Ring Transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams

Authors

Goossens H.; Catak S.; Mollet K.; Piens N.; D'Hooghe M.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

44th IUPAC World Chemistry Congress, Istanbul, TR, 11/08/2013 - 16/08/2013

[Poster] Computational Approach of the Inverse Sigma Transformation of Zeolites

Authors

Verheyen E.; Joos L.; Van Havenbergh K.; Breynaert E.; Kasian N.; Gobechiya E.; Houthoofd K.; Martineau C.; Hinterstein M.; Taulelle F.; Van Speybroeck V.; Waroquier M.; Bals S.; Van Tendeloo G.; Kirschhock C.; Martens J. A.

IZC17, Moscow, RU, 07/07/2013 - 12/07/2013

[Poster] Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment

Authors

Van der Mynsbrugge J.; Schallmoser S.; Waroquier M.; Lercher J. A.; Van Speybroeck V.

IZC17, Moscow, RU, 07/07/2013 - 12/07/2013

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

Authors

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

GRC Meeting on Electron Distribution & Chemical Bonding, Les Diablerets, CH, 02/06/2013 - 07/06/2013

[Poster] Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics

Authors

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

23rd North American Catalysis Society Meeting (NAM23), Louisville, US, 02/06/2013 - 07/06/2013

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

Authors

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

GRC Meeting on Electron Distribution & Chemical Bonding, Les Diablerets, CH, 02/06/2013 - 07/06/2013

[Poster] Vibrational Fingerprint of Spectroscopic Properties

Authors

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

Time Dependent - Density Functional Theory conference 2013, Nantes, FR, 23/04/2013 - 26/04/2013

[Poster] Materials for Energy: The Role of Computational Materials Design

Authors

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

Colloquium Physics and the Energy Challenge, Brussels, BE, 20/04/2013

[Poster] Modelling the effect of linker substituents on reactions in MOFs

Authors

Vandichel M.; Waroquier M.; Van Speybroeck V.

Hybrid Materials 2013, Sorrento, IT, 03/03/2013 - 07/03/2013

[Poster] Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment

Authors

Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations, Villars, CH, 03/02/2013 - 08/02/2013

[Poster] Zeolite-Catalyzed Reactions: Insight by Means of Molecular Dynamics Simulations

Authors

Moors S. L.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.

CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations, Villars, CH, 03/02/2013 - 08/02/2013

[Poster] DFT calculations on Aziridines within the supermolecule approach

Authors

Goossens H.; Catak S.; Stankovic S.; D'Hooghe M.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

Molsim 2013, Amsterdam, NL, 07/01/2013 - 18/01/2013

2012

[Poster] Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan

Authors

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

CECAM - New insights on metals under extreme conditions, Paris, FR, 13/12/2012 - 15/12/2012

[Poster] Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points

Authors

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

MOF2012, Edinburgh, GB, 16/09/2012 - 19/09/2012

[Poster] A new series of V IV based metal-organic frameworks having framework flexibility and high CO2 adsorption capacity

Authors

Liu Y.-Y.; Couck S.; Vandichel M.; Grzywa M.; Leus K.; Biswas S.; Volkmer D.; Gascon J.; Kapteijn F.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

MOF2012, Edinburgh, GB, 16/09/2012 - 19/09/2012

[Poster] Synthesis, characterization, adsorption and catalytic properties of an amino functionalized Metal-Organic Framework: NH2-MIL-47

Authors

Leus K.; Couck S.; Bogaerts T.; Vandichel M.; Liu Y.-Y.; Waroquier M.; Van Speybroeck V.; Denayer J. F. M.; Van Der Voort P.

MOF2012, Edinburgh, GB, 16/09/2012 - 19/09/2012

[Poster] A new approach towards basic metal-organic frameworks

Authors

Valvekens P.; Vandichel M.; Waroquier M.; Van Speybroeck V.; De Vos D.

MOF2012, Edinburgh, GB, 16/09/2012 - 19/09/2012

[Poster] Ab initio parametrised force field for the flexible Metal-Organic Framework MIL-53(Al)

Authors

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

MOF2012, Edinburgh, GB, 16/09/2012 - 19/09/2012

[Poster] Crystal structure prediction for iron as inner core material in the Earth and exoplanets

Authors

Cottenier S.; Probert M. I. J.; Jaeken J.; Van Hoolst T.; Rivoldini A.; Waroquier M.

19th wien2k Workshop, Shinjuku, JP, 03/09/2012 - 07/09/2012

[Poster] Crystal structure prediction for supersaturated Al-doped ZnO: the case of Zn3Al2O6

Authors

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

19th wien2k Workshop, Shinjuku, JP, 03/09/2012 - 07/09/2012

[Poster] Pragmatic band gap calculations as a sieve for experimental tabulations

Authors

Tomecka D. M.; Waroquier M.; Van Speybroeck V.; Cottenier S.

19th wien2k Workshop, Shinjuku, JP, 03/09/2012 - 07/09/2012

[Poster] Computation of chemical kinetics: Olefin producing reaction routes during Methanol conversion as a case study

Authors

De Wispelaere K.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

Theory and Applications of Comoutational Chemistry (TACC-2012), Pavia, IT, 02/09/2012

[Poster] DFT calculations on Aziridines within the supermolecule approach

Authors

Goossens H.; Catak S.; Stankovic S.; D'Hooghe M.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

Theory and Applications of Comoutational Chemistry (TACC-2012), Pavia, IT, 02/09/2012

[Poster] Selective Transformation of 2-Halomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines

Authors

Stankovic S.; D'Hooghe M.; Catak S.; Goossens H.; Waroquier M.; Van Speybroeck V.; Abbaspour Tehrani K.; De Kimpe N.

13th Belgian Organic Synthesis Symposium (BOSS XIII), Leuven, BE, 15/07/2012 - 20/07/2012

[Poster] Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34

Authors

De Wispelaere K.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Poster] Trans effect: withdrawing electrons from the reactive region

Authors

Pinter B.; Van Speybroeck V.; Waroquier M.; Geerlings P.; De Proft F.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Poster] Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility

Authors

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

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Poster] Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process

Authors

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

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Poster] Mechanistic investigation of the enantioselective titaniumtartrate catalyst

Authors

Bogaerts T.; Vandichel M.; Waroquier M.; Van Der Voort P.; Van Speybroeck V.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Poster] Thermodynamics of "breathing" of metal-organic frameworks: free energy model for adsorption induced transitions

Authors

Ghysels A.; Van Speybroeck V.; Waroquier M.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Poster] Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations

Authors

Vandichel M.; Vermoortele F.; Cottenie S.; De Vos D.; Waroquier M.; Van Speybroeck V.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Poster] Selectivity prediction: making the comparison between extended cluster and periodic calculations

Authors

Vandichel M.; Vermoortele F.; Cottenie S.; De Vos D.; Waroquier M.; Van Speybroeck V.

ICAMM 2012 & VASP Workshop, Nantes, FR, 11/06/2012 - 16/06/2012

[Poster] Structural trends and band gaps within the Al-Zn-O system

Authors

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

ICAMM 2012 & VASP Workshop, Nantes, FR, 11/06/2012 - 16/06/2012

[Poster] Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach

Authors

Van Yperen-De Deyne A.; Pauwels E.; Van Speybroeck V.; Waroquier M.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Poster] Using density functional theory for estimating force field parameters

Authors

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

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Poster] Free energy profile of "breathing" flexible porous frameworks

Authors

Ghysels A.; Van Speybroeck V.; Waroquier M.; Smit B.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Poster] Trans effect: withdrawing electrons from the reactive region

Authors

Pinter B.; Van Speybroeck V.; Waroquier M.; Geerlings P.; De Proft F.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Poster] Molecular modeling of the Enantioselective titaniumtartrate catalyst

Authors

Bogaerts T.; Vandichel M.; Waroquier M.; Van Der Voort P.; Van Speybroeck V.

NCCC XIII, Noordwijkerhout, NL, 05/03/2012 - 07/03/2012

[Poster] Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis

Authors

Joos L.; Filot I.; Waroquier M.; Cottenier S.; Van Speybroeck V.; van Santen R. A.

NCCC XIII, Noordwijkerhout, NL, 05/03/2012 - 07/03/2012

[Poster] Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study

Authors

De Wispelaere K.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

NCCC XIII, Noordwijkerhout, NL, 05/03/2012 - 07/03/2012

[Poster] Computational Study on the Formation of N-spiro bis-Aziridinium Ions and Their Nucleophile-induced Ring Opening Reactions

Authors

Hertsen D.; Catak S.; Waroquier M.; D'Hooghe M.; De Kimpe N.; Van Speybroeck V.

QCB10, Brussels, BE, 10/02/2012

[Poster] Molecular modeling of the Enantioselective titaniumtartrate catalyst

Authors

Bogaerts T.; Vandichel M.; Waroquier M.; Van Der Voort P.; Van Speybroeck V.

MolSim 2012, Amsterdam, NL, 09/01/2012 - 20/01/2012

[Poster] Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis

Authors

Joos L.; Filot I.; Waroquier M.; Cottenier S.; Van Speybroeck V.; van Santen R. A.

MolSim 2012, Amsterdam, NL, 09/01/2012 - 20/01/2012

[Poster] Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study

Authors

De Wispelaere K.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

MolSim 2012, Amsterdam, NL, 09/01/2012 - 20/01/2012

2011

[Poster] Selective Transformation of 2-Bromomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines

Authors

Stankovic S.; D'Hooghe M.; Catak S.; Goossens H.; Waroquier M.; Van Speybroeck V.; Abbaspour Tehrani K.; De Kimpe N.

15th Sigma-Aldrich Organic Synthesis Meeting (2011), Spa, BE, 01/12/2011 - 02/12/2011

[Poster] Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines

Authors

Mollet K.; Catak S.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.

15th Sigma-Aldrich Organic Synthesis Meeting (2011), Spa, BE, 01/12/2011 - 02/12/2011

[Poster] Electronic effects of ligand substitution on Lewis acid catalysis with metal-organic frameworks

Authors

Vandichel M.; Vermoortele F.; Van de Voorde B.; Ameloot R.; De Vos D.; Waroquier M.; Van Speybroeck V.

IAP Annual Meeting 2011, Leuven, BE, 21/11/2011 - 22/11/2011

[Poster] Selectivity prediction for the citronellal cyclization on various catalysts

Authors

Vandichel M.; Cottenie S.; Vermoortele F.; De Vos D.; Waroquier M.; Van Speybroeck V.

Belgium Science Policy (Belspo)–Annual Meeting for Interuniversity Attraction Poles (IUAP) (2011), Leuven, BE, 21/11/2011 - 22/11/2011

[Poster] DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV

Authors

Catak S.; Hermosilla L.; Champagne B.; Vanderzande D.; Waroquier M.; Van Speybroeck V.

Belgium Science Policy (Belspo)–Annual Meeting for Interuniversity Attraction Poles (IUAP) (2011), Leuven, BE, 21/11/2011 - 22/11/2011

[Poster] Introducing BSSE as an extra energy term in molecular dynamics

Authors

Van Houteghem M.; Ghysels A.; Verstraelen T.; Van Speybroeck V.; Waroquier M.; Kirschhock C.; Martens J. A.

IAP Annual Meeting 2011, Leuven, BE, 21/11/2011 - 22/11/2011

[Poster] Peptide Deamidation: Effect of Neighboring Residues

Authors

Catak S.; Felix J.; Savvides S. N.; Van Speybroeck V.; Waroquier M.; Pauwels E.

Conference on Molecular Simulations in Biosystems and Material Science (SimBioMa2011), Konstanz, DE, 28/09/2011 - 01/10/2011

[Poster] Deamidation of Peptides: Succinimide Hydrolysis Pathways

Authors

Catak S.; De Sterck B.; Bulo R. E.; Waroquier M.; Van Speybroeck V.

Car-Parrinello Molecular Dynamics workshop (CPMD2011), Barcelona, ES, 05/09/2011 - 09/09/2011

[Poster] Reactivity of Three-membered Heterocyclic Rings with respect to Sodium Methoxide

Authors

Goossens H.; Catak S.; De Proft F.; Geerlings P.; Waroquier M.; Van Speybroeck V.

14th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2011), Athens, GR, 29/08/2011 - 02/09/2011

[Poster] Monte carlo simulations to understand "breathing" phenomenon of metal organic Frameworks

Authors

Ghysels A.; Van Speybroeck V.; Waroquier M.; Smit B.

9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2011), Santiago de Compostela, ES, 17/07/2011 - 22/07/2011

[Poster] Modeling Ring-chain-ring Tautomerization of N-(o-aryl)-4-Hydroxy-2-oxazolidinone Derivatives

Authors

Yıldırım A.; Konuklar A.; Catak S.; Van Speybroeck V.; Waroquier M.; Doğan I.; Aviyente V.

9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2011), Santiago de Compostela, ES, 17/07/2011 - 22/07/2011

[Poster] Competitive Pathways For Peptide Deamidation

Authors

Catak S.; De Sterck B.; Bulo R. E.; Waroquier M.; Van Speybroeck V.

9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2011), Santiago de Compostela, ES, 17/07/2011 - 22/07/2011

[Poster] Molecular modeling of enantioselective catalysis in chiral MOFs

Authors

Bogaerts T.; Vandichel M.; Waroquier M.; Van Der Voort P.; Van Speybroeck V.

5th International FEZA conference, Valencia, ES, 03/07/2011 - 07/07/2011

[Poster] Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process

Authors

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

5th International FEZA conference, Valencia, ES, 03/07/2011 - 07/07/2011

[Poster] Effect of linker substituents on the epoxidation performance of V-MIL-47

Authors

Vandichel M.; Leus K.; Liu Y.-Y.; Waroquier M.; Van Der Voort P.; Van Speybroeck V.

5th International FEZA conference, Valencia, ES, 03/07/2011 - 07/07/2011

[Poster] Molecular modeling of enantioselective catalysis in chiral MOFs

Authors

Bogaerts T.; Vandichel M.; Waroquier M.; Van Der Voort P.; Van Speybroeck V.

NCCC XII, Noordwijkerhout, NL, 28/02/2011 - 02/03/2011

[Poster] A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47

Authors

Leus K.; Vandichel M.; Liu Y.-Y.; Marin G. B.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

5th International FEZA conference, Valencia, ES, 03/07/2011 - 07/07/2011

[Poster] A theoretical and experimental spectroscopy study on methanol conversion over H-SAPO-34

Authors

Hemelsoet K.; Ghysels A.; Mores D.; De Wispelaere K.; Van Speybroeck V.; Weckhuysen B. M.; Waroquier M.

5th International FEZA conference, Valencia, ES, 03/07/2011 - 07/07/2011

[Poster] Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study

Authors

Pauwels E.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

5th symposium on Theoretical Biophysics (TheoBio 2011), Madeira, PT, 08/06/2011 - 12/06/2011

[Poster] Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG)

Authors

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

Umicore Scientific Awards Ceremony 2011, Brussels, BE, 31/03/2011 - 31/03/2011

[Poster] A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47

Authors

Leus K.; Liu Y.-Y.; Vandichel M.; Muylaert I.; Marin G. B.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

NCCC XII, Noordwijkerhout, NL, 28/02/2011 - 02/03/2011

[Poster] First principle study on the kinetics of zeolite-catalyzed methylation reactions

Authors

Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

NCCC XII, Noordwijkerhout, NL, 28/02/2011 - 02/03/2011

[Poster] Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process

Authors

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

NCCC XII, Noordwijkerhout, NL, 28/02/2011 - 02/03/2011

[Poster] Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective

Authors

De Ridder J.; Van der Mynsbrugge J.; De Sterck B.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

NCCC XII, Noordwijkerhout, NL, 28/02/2011 - 02/03/2011

[Poster] Modelling citronellal cyclization in Cu3(BTC)2

Authors

Cottenie S.; Vandichel M.; Vermoortele F.; De Vos D.; Waroquier M.; Van Speybroeck V.

NCCC XII, Noordwijkerhout, NL, 28/02/2011 - 02/03/2011

[Poster] Predicting breathing with MOFs with Monte Carlo simulations

Authors

Ghysels A.; Van Speybroeck V.; Waroquier M.; Smit B.

Mini Stat Mech Meeting (2011), California, US, 14/01/2011 - 16/01/2011

2010

[Poster] Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: the Fe-Mo system

Authors

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

FirW PhD symposium 2010, Ghent, BE, 01/12/2010

[Poster] Insight into zeolite nanogrowth through the analysis of vibrational spectra in terms of internal coordinates

Authors

Van Houteghem M.; Verstraelen T.; Van Neck D.; Kirschhock C.; Martens J. A.; Waroquier M.

FirW PhD symposium 2010, Ghent, BE, 01/12/2010

[Poster] Modeling citronellal cyclization in Cu3BTC2 and UiO-66

Authors

Vandichel M.; Cottenie S.; Vermoortele F.; De Vos D.; Waroquier M.; Van Speybroeck V.

IAP FS2 6/27 Annual Network Meeting, Brussels, BE, 29/11/2010 - 30/11/2010

[Poster] Crystalline Fe under TPa pressures: simple or complex?

Authors

Cottenier S.; Probert M.; Van Speybroeck V.; Waroquier M.

Ab initio modelling of iron and steel (ADIS) 2010, 468th Wilhelm und Else Heraeus-Seminar, Tegernsee, DE, 24/10/2010 - 29/10/2010

[Poster] Crystalline Fe under TPa pressures: simple or complex?

Authors

Cottenier S.; Probert M. I. J.; Van Speybroeck V.; Waroquier M.

Psi-k Conference 2010, Berlin, DE, 12/09/2010 - 16/09/2010

[Poster] How does alkene epoxidation with TBHP occur in MIL-47?

Authors

Vandichel M.; Leus K.; Muylaert I.; Van Der Voort P.; Waroquier M.; Van Speybroeck V.

2nd International Conference on Metal-Organic Frameworks and Open Framework Compounds (MOF2010), Marseille, FR, 05/09/2010 - 08/09/2010

[Poster] Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics

Authors

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

Metal Organic Frameworks (MOF 2010), Marseille, FR, 05/09/2010 - 08/09/2010

[Poster] The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene

Authors

Leus K.; Muylaert I.; Vandichel M.; Marin G. B.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

2nd International Conference on Metal-Organic Frameworks and Open Framework Compounds (MOF2010), Marseille, FR, 05/09/2010 - 08/09/2010

[Poster] Efficient calculation of QM/MM frequencies with the Mobile Block Hessian

Authors

Ghysels A.; Lee Woodcock III H.; Shao Y.; Brooks B. R.; Van Neck D.; Van Speybroeck V.; Waroquier M.

Gordon Research Conference - Computational Chemistry, Les Diablerets, CH, 29/08/2010 - 03/09/2010

[Poster] Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG)

Authors

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

CAMD Summer School 2010, Lyngby, DK, 14/08/2010 - 20/08/2010

[Poster] Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites

Authors

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

IZC16 & IMMS7 (2010), Sorrento, IT, 04/07/2010 - 09/07/2010

[Poster] QM Metadynamics Study on Succinimide Hydrolysis

Authors

Catak S.; De Sterck B.; Bulo R. E.; Waroquier M.; Van Speybroeck V.

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms (2010), Edinburgh, Scotland, GB, 30/06/2010 - 03/07/2010

[Poster] Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study

Authors

Pauwels E.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms (2010), Edinburgh, Scotland, GB, 30/06/2010 - 03/07/2010

[Poster] Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins

Authors

De Sterck B.; Catak S.; Van Speybroeck V.; Waroquier M.

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms (2010), Edinburgh, Scotland, GB, 30/06/2010 - 03/07/2010

[Poster] Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG)

Authors

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

OCAS PhD Day 2010, Zelzate, BE, 10/06/2010 - 10/06/2010

[Poster] Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites

Authors

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

Frontiers of Chemistry (P042) (2010), Paris, FR, 21/05/2010

[Poster] 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