Karen Hemelsoet

Publications

A1 publications

Published

2016

[A1 Publication] Vibrational fingerprint of the absorption properties of UiO-type MOF materials

Authors

Van Yperen-De Deyne A.; Hendrickx K.; Vanduyfhuys L.; Sastre G.; Van Der Voort P.; Van Speybroeck V.; Hemelsoet K.

Theoretical Chemistry Accounts 2016. 135(4): 102.

http://dx.doi.org/10.1007/s00214-016-1842-8

[A1 Publication] First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors

Authors

De Vos A.; Lejaeghere K.; Vanpoucke D. E. P.; Joos J. J.; Smet P. F.; Hemelsoet K.

Inorganic Chemistry 2016. 55(5): 2402 - 2412.

http://dx.doi.org/10.1021/acs.inorgchem.5b02805

[A1 Publication] Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy

Authors

De Wispelaere K.; Wondergem C. S.; Ensing B.; Hemelsoet K.; Meijer E. J.; Weckhuysen B. M.; Van Speybroeck V.; Ruiz-Martinez J.

ACS Catalysis 2016. 6(3): 1991 - 2002. IF: 12.9 22/161 [Q1]

http://dx.doi.org/10.1021/acscatal.5b02139

[A1 Publication] Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents

Authors

De Meyer T.; Steyaert I.; Hemelsoet K.; Hoogenboom R.; Van Speybroeck V.; De Clerck K.

Dyes and Pigments 2016. 124(2016): 249-257.

http://dx.doi.org/10.1016/j.dyepig.2015.09.007

2015

[A1 Publication] Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study

Authors

Hendrickx K.; Vanpoucke D. E. P.; Leus K.; Lejaeghere K.; Van Yperen-De Deyne A.; Van Speybroeck V.; Van Der Voort P.; Hemelsoet K.

Inorganic Chemistry 2015. 54(22): 10701 - 10710. IF: 4.6 5/42 [Q1]

http://dx.doi.org/10.1021/acs.inorgchem.5b01593

[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] 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

2014

[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] 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] Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes

Authors

De Meyer T.; Hemelsoet K.; Van Speybroeck V.; De Clerck K.

Dyes and Pigments 2014. 102: 241 - 250. IF: 3.966 1/22 [Q1]

http://dx.doi.org/10.1016/j.dyepig.2013.10.048

[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

2013

[A1 Publication] Bimetallic–Organic Framework as a Zero-Leaching Catalyst in the Aerobic Oxidation of Cyclohexene

Authors

Liu Y.-Y.; Leus K.; Bogaerts T.; Hemelsoet K.; Bruneel E.; Van Speybroeck V.; Van Der Voort P.

ChemCatChem 2013. 5(12): 3657 - 3664. IF: 3.9 84/185 [Q2]

http://dx.doi.org/10.1002/cctc.201300529

[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] 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] 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] 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] 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] Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow

Authors

Van der Schueren L.; De Meyer T.; Steyaert I.; Ceylan O.; Hemelsoet K.; Van Speybroeck V.; De Clerck K.

Carbohydrate Polymers 2013. 91(1): 284 - 293.

http://dx.doi.org/10.1016/j.carbpol.2012.08.003

[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] Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach

Authors

De Meyer T.; Hemelsoet K.; Van der Schueren L.; Pauwels E.; De Clerck K.; Van Speybroeck V.

Chemistry-A European Journal 2012. 18(26): 8120 - 8129. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201103633

[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] The influence of a polyamide matrix on the halochromic behaviour of the pH-sensitive azo dye Nitrazine Yellow

Authors

Van der Schueren L.; Hemelsoet K.; Van Speybroeck V.; De Clerck K.

Dyes and Pigments 2012. 94(3): 443 - 451.

http://dx.doi.org/10.1016/j.dyepig.2012.02.013

2011

[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] 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] 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] 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] 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

2010

[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] 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] 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] 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

2009

[A1 Publication] The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study

Authors

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

ChemCatChem 2009. 1(3): 373 - 378. IF: - 121/121 [Q4]

http://dx.doi.org/10.1002/cctc.200900208

[A1 Publication] Levofloxacin ozonation in water: Rate determining process parameters and reaction pathway elucidation

Authors

De Witte B.; Van Langenhove H.; Hemelsoet K.; Demeestere K.; De Wispelaere P.; Van Speybroeck V.; Dewulf J.

Chemosphere 2009. 76(5): 683 - 689. IF: 3.253 23/181 [Q1]

http://dx.doi.org/10.1016/j.chemosphere.2009.03.048

2008

[A1 Publication] Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals

Authors

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

Journal of Physical Chemistry A 2008. 112(51): 13566 - 13573.

http://dx.doi.org/10.1021/jp801551c

[A1 Publication] A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons

Authors

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

ChemPhysChem 2008. 9(16): 2349 - 2358.

http://dx.doi.org/10.1002/cphc.200800475

[A1 Publication] 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.

Molecular Simulation 2008. 34(2): 193-199.

http://dx.doi.org/10.1080/08927020801930588

2007

[A1 Publication] How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons?

Authors

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

Chemical Physics Letters 2007. 444(1-3): 17 - 22.

http://dx.doi.org/10.1016/j.cplett.2007.06.124

[A1 Publication] Modeling elementary reactions in coke formation from first principles

Authors

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

Molecular Simulation 2007. 33(9-10): 879 - 887.

http://dx.doi.org/10.1080/08927020701308315

[A1 Publication] Global DFT-Based Reactivity Indicators: An Assessment of Theoretical Procedures in Zeolite Catalysis

Authors

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

Journal of Physical Chemistry C 2007. 111(7): 3028 - 3037.

http://dx.doi.org/10.1021/jp0656227

[A1 Publication] Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals

Authors

Pinter B.; De Proft F.; Van Speybroeck V.; Hemelsoet K.; Waroquier M.; Chamorro E.; Veszpremi T.; Geerlings P.

Journal of Organic Chemistry 2007. 72(2): 348 - 356.

http://dx.doi.org/10.1021/jo0613885

2006

[A1 Publication] Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons

Authors

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

Journal of Physical Chemistry A 2006. 110(50): 13624 - 13631.

http://dx.doi.org/10.1021/jp065141n

[A1 Publication] Unexpected Four-Membered over Six-Membered Ring Formation during the Synthesis of Azaheterocyclic Phosphonates: Experimental and Theoretical Evaluation

Authors

Van Speybroeck V.; Moonen K.; Hemelsoet K.; Stevens C. V.; Waroquier M.

Journal of the American Chemical Society 2006. 128(26): 8468 - 8478.

http://dx.doi.org/10.1021/ja0584119

[A1 Publication] An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene

Authors

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

Journal of Physical Chemistry A 2006. 110(28): 8942 - 8951.

http://dx.doi.org/10.1021/jp061823z

[A1 Publication] Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint

Authors

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

Chemical Physics Letters 2006. 419(1-3): 10 - 15.

http://dx.doi.org/10.1016/j.cplett.2005.10.145

2005

[A1 Publication] Comparative study of kinetics and reactivity indices of free radical polymerization reactions

Authors

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

International Journal of Quantum Chemistry 2005. 102(4): 454 - 460.

http://dx.doi.org/10.1002/qua.20388

2004

[A1 Publication] Reactivity Indices for Radical Reactions Involving Polyaromatics

Authors

Hemelsoet K.; Van Speybroeck V.; Marin G. B.; De Proft F.; Geerlings P.; Waroquier M.

Journal of Physical Chemistry A 2004. 108(35): 7281 - 7290.

http://dx.doi.org/10.1021/jp048743k

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.

Dissertations [MSc and PhD]

PhD thesis

2007

[PhD Thesis] Assessment of Reactivity Descriptors for the Study of Chemical Reactions

Authors

Hemelsoet K.

Supervisor(s):

prof. dr. Michel Waroquier

prof. dr. ir. Veronique Van Speybroeck

Doctor of Engineering, 20/03/2007.

Master thesis

2002

[MSc Thesis] Theoretische studie van reactiviteitsindices binnen het DFT formalisme

Authors

Hemelsoet K.

Supervisor(s):

prof. dr. Michel Waroquier

Master of Science in Civil Engineering, 2002.

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

Invited talks

2013

[Invited talk] Molecular Modeling in Heterogeneous Catalysis: the Methanol-to-Olefins Process as a Case Study

Authors

Hemelsoet K.

Escola Tecnica Superior d'Enginyeria Quimica (ETSEQ), Tarragona, ES, 14/06/2013

[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

Talks

2016

[Talk] Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks

Authors

Hendrickx K.; De Vos A.; Hemelsoet K.; Van Der Voort P.; Van Speybroeck V.

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

[Talk] Electronic structure and applications of CaZnOS:Mn phosphors

Authors

Joos J. J.; Lejaeghere K.; Feng A.; Hemelsoet K.; Smet P. F.

6th International Conference on Excited States of Transition Elements, Polanica-Zdrój, PL, 21/08/2016 - 26/08/2016

[Talk] Luminescence of Mn in CaZnOS: from energy levels to applications

Authors

Joos J. J.; Feng A.; Lejaeghere K.; Hemelsoet K.; Smet P. F.

19th International Conference on Defects in Insulating Materials, Lyon, FR, 10/06/2016 - 15/06/2016

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] Engineering light-absorption in MOFs: Combined experimental and theoretical study of UiO-66

Authors

Hendrickx K.; Hemelsoet K.; Vanpoucke D. E. P.; Van Der Voort P.; Van Speybroeck V.

Modeling Photoactive Molecules, Nantes, FR, 21/04/2015 - 24/04/2015

[Talk] Engineering light-absorption in functionalized UiO-66 frameworks

Authors

Hendrickx K.; Hemelsoet K.; Vanpoucke D. E. P.; Van Der Voort P.; 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] 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] Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites

Authors

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

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

[Talk] Computed excitation and emission spectra allow characterizing carbonaceous intermediates in zeolite catalyst materials

Authors

Hemelsoet K.

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

[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] Imparting base catalytic activity in alkaline earth MOFs by selectively transforming structural anions into active sites

Authors

Valvekens P.; Hemelsoet K.

IAP P 07/05 annual scientific meeting, Louvain-la-Neuve, BE, 19/09/2014

[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] The influence of catalyst acid strength on reactions relevant for Methanol To Hydrocarbons (MTH) catalysis

Authors

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

16th Nordic Symposium on Catalysis (NSC2014), Oslo, NO, 15/06/2014 - 17/06/2014

[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] 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] Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes

Authors

De Meyer T.; Hemelsoet K.; De Clerck K.; Van Speybroeck V.

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

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] UV/Vis Spectra of Carbonaceous Methanol-to-Olefins Intermediates using TD-DFT combined with Molecular Dynamics

Authors

Hemelsoet K.

TD-DFT Conference, Nantes, FR, 23/04/2013 - 26/04/2013

[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

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] pH-sensitivity of azo dyes

Authors

De Meyer T.; Van der Schueren L.; Hemelsoet K.; Van Speybroeck V.; De Clerck K.

Fiber Society Spring Conference 2012, Lausanne, CH, 23/05/2012 - 25/05/2012

[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

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] 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

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] 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

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] 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

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

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] 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

2005

[Talk] Reactivity Indicators within Density Functional Theory

Authors

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

School of Chemistry, Sydney, AU, 09/02/0005

Posters

2016

[Poster] Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks

Authors

Hendrickx K.; De Vos A.; Hemelsoet K.; Van Der Voort P.; Van Speybroeck V.

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

[Poster] Combined theoretical-experimental study of chromium doped zinc gallate phosphor

Authors

De Vos A.; Lejaeghere K.; Vanpoucke D. E. P.; Joos J. J.; Smet P. F.; Hemelsoet K.

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

[Poster] Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34

Authors

Bailleul S.; De Wispelaere K.; Van der Mynsbrugge J.; Hemelsoet K.; Van Speybroeck V.

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

2015

[Poster] pKa calculations based on advanced MD simulations

Authors

De Meyer T.; Ensing B.; Hemelsoet K.; De Clerck K.; Van Speybroeck V.; Meijer E. J.

CHAINS2015, Veldhoven, NL, 01/12/2015 - 02/12/2015

[Poster] pKa calculations based on advanced MD simulations

Authors

De Meyer T.; Ensing B.; Hemelsoet K.; De Clerck K.; Van Speybroeck V.; Meijer E. J.

Holland Research School of Molecular Chemistry Symposium 2015, Amsterdam, NL, 05/11/2015

[Poster] Understanding Experiments: the Power of First Principle Simulations of Metal-Organic Frameworks

Authors

Vanpoucke D. E. P.; Hendrickx K.; Bueken B.; De Vos D.; Hemelsoet K.; Van Der Voort P.; Van Speybroeck V.

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

[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] Combined theoretical-experimental study of chromium doped zinc gallate phosphor

Authors

De Vos A.; Lejaeghere K.; Vanpoucke D. E. P.; Joos J. J.; Smet P. F.; Hemelsoet K.

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

[Poster] Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34

Authors

Bailleul S.; De Wispelaere K.; Van der Mynsbrugge J.; Hemelsoet K.; Van Speybroeck V.

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

[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] Combined theoretical-experimental study of chromium doped zinc gallate phosphor

Authors

De Vos A.; Vanpoucke D. E. P.; Lejaeghere K.; Joos J. J.; Smet P. F.; Hemelsoet K.

XVIITH INTERNATIONAL KRUTYN SUMMER SCHOOL 2015, Krutyn, PL, 14/06/2015 - 20/06/2015

[Poster] Ab initio study on the influence of water on methanol conversion in H-SAPO-34

Authors

Bailleul S.; De Wispelaere K.; Van der Mynsbrugge J.; Hemelsoet K.; Van Speybroeck V.

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

[Poster] Dynamic ab initio study on the influence of acid strength on MTO conversion in H-SAPO-5 and H-SSZ-24

Authors

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

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

[Poster] Selective Catalytic Reduction of NOx: nature and location of Cu in CuSSZ-13 using Molecular Dynamics

Authors

Vernimmen B.; Van der Mynsbrugge J.; Van Yperen-De Deyne A.; Hemelsoet K.

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

[Poster] Selective diffusion of small hydrocarbons in acidic zeolites with 8-rings

Authors

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

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

2014

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

Authors

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

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

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

Authors

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

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

[Poster] 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] 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] Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings

Authors

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

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

[Poster] Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes

Authors

De Meyer T.; Hemelsoet K.; Van Speybroeck V.; De Clerck K.

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

[Poster] Interaction of pH-indicators with polymers: influence of substituents

Authors

De Meyer T.; Hemelsoet K.; Hoogenboom R.; De Clerck K.; 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] Unraveling the reaction mechanism of methanol conversion: insights from molecular dynamics simulations

Authors

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

Study Group Meeting: Chemistry in Relation to Physics and Materials Sciences, Veldhoven, NL, 10/02/2014 - 11/02/2014

[Poster] Selective Catalytic Reduction of NOx by ammonia: Adsorption of NO on Cu-SSZ-13 using Ab initio simulations

Authors

Van Den Heede T.; De Wispelaere K.; Van der Mynsbrugge J.; Lezcano-Gonzalez I.; Baele A.; Weckhuysen B. M.; Van Speybroeck V.; Hemelsoet K.

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

[Poster] Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5

Authors

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

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

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

Authors

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

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

2013

[Poster] Halochromic properties of sulfonphthaleine dyes

Authors

De Meyer T.; Hemelsoet K.; De Clerck K.; 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] 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] 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] 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] pH-sensitive dyes in aqueous solution

Authors

De Meyer T.; Hemelsoet K.; Van Yperen-De Deyne A.; De Clerck K.; Van Speybroeck V.

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

[Poster] Immobilization of a homogeneous enantioselective catalysts on a large pore Metal-Organic Framework

Authors

Aelbrecht Y.; Bogaerts T.; Vandichel M.; Hemelsoet K.; Van Der Voort P.; Van Speybroeck V.

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

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] 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] 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] UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study

Authors

De Meyer T.; Hemelsoet K.; Van der Schueren L.; Pauwels E.; De Clerck K.; Van Speybroeck V.

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

[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] The pH-sensitive properties of azo dyes in aqueous environment

Authors

De Meyer T.; Hemelsoet K.; Van der Schueren L.; Pauwels E.; De Clerck K.; Van Speybroeck V.

QCB10, Brussels, BE, 10/02/2012

[Poster] The pH-sensitive properties of azo dyes in aqueous environment

Authors

De Meyer T.; Hemelsoet K.; Van der Schueren L.; Pauwels E.; De Clerck K.; Van Speybroeck V.

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] 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] 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] 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] 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

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] Theoretical study of adsorption complexes in H-ZSM-5

Authors

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

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

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Karen Hemelsoet

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2016

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2004

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2002

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2007

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2002

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2013

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2016

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2005

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2016

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