Prof. Dr. ir. Karen Hemelsoet

  • Computational spectroscopy: IR, Raman and UV/Vis
  • Compound characterization using time-dependent density functional calculations (TD-DFT)
  • Ab initio modeling in heterogeneous catalysis
  • Assessment of DFT functionals
  • Ab initio study of the kinetics and thermodynamics of elementary reactions leading to coke formation
  • Coke formation: characteristics of polyaromatic hydrocarbons (PAHs)
  • Reactivity descriptors
  • Karen Hemelsoet obtained her PhD in 2007 at the Center of Molecular Modeling of the University of Ghent (Belgium), where she graduated as an Engineer in Physics in 2002. During her PhD she studied, under the supervision of Prof. Waroquier and Prof. V. Van Speybroeck, reactivity indicators and coke species using first-principle simulations. She performed a 3-month research stay in the group of Prof. L. Radom (University of Sydney, Australia), assessing different theoretical methods for use in radical hydrocarbon chemistry. After her PhD she received a post-doctoral grant from the FWO-Flanders. She stayed one-year in the group of Inorganic Chemistry and Catalysis of Utrecht University (The Netherlands) of Prof. B. Weckhuysen, focusing on computational absorbance spectroscopy involving zeolites.

    Present research interests lie in the field of computational spectroscopy, focusing on vibrational and electronic excitations. Since October 2012, she is coordinating independently all research activities related to computational spectroscopy at the CMM. The main goal is the combination of these computational spectroscopic techniques for studying various systems, such as flexible dyes and nanoporous materials. Most recently, the research is extended to solid state materials featuring fascinating luminescence behavior. She currently is (co-)author of 45 publications in international peer-reviewed journals, amongst which 2 invited review articles. She is lecturer of the elective Master course ‘Simulations and Modeling for the Nanoscale’ and co-lecturer of the Bachelor course ‘Statistical Physics and Molecular Structure’.

A1 publications

2016

Vibrational fingerprint of the absorption properties of UiO-type MOF materials , A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet , Theoretical Chemistry Accounts , 135, 4, 102 , 2016 , IF: 1.806 , 92/144 [Q3]
First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , Inorganic Chemistry , 55 (5), 2402–2412 , 2016 , IF: 4.820 , 4/46 [Q1]
Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy , K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez , ACS Catalysis , 6, 1991-2002 , 2016 , IF: 9.307 , 11/144 [Q1]
Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents , T. De Meyer, I. Steyaert, K. Hemelsoet, R. Hoogenboom, V. Van Speybroeck, K. De Clerck , Dyes and Pigments , 124 (2016), 249-257 , 2016 , IF: 4.055 , 1/23 [Q1]

2015

Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , Inorganic Chemistry , 54, 22, 10701-10710 , 2015 , IF: 4.820 , 4/46 [Q1]
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck , Journal of Physical Chemistry C , 119, 41, 23721-23734 , 2015 , IF: 4.509 , 38/271 [Q1]
Advances in theory and their application within the field of zeolite chemistry , V. Van Speybroeck, K. Hemelsoet, L. Joos, M. Waroquier, R.G. Bell, C.R.A. Catlow , Chemical Society Reviews , Vol. 44 , 7044-7111 , 2015 , IF: 34.090 , 2/163 [Q1]
Determination of the Nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13 , I. Lezcano-Gonzalez, D. Wragg, W. A. Slawinski, K. Hemelsoet, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, A. Beale , Journal of Physical Chemistry C , 119 (43), 24393-24403 , 2015 , IF: 4.509 , 38/271 [Q1]
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol , M.W. Erichsen, K. De Wispelaere, K. Hemelsoet, S.L. Moors, T. Deconinck, M. Waroquier, S. Svelle, V. Van Speybroeck, U. Olsbye , Journal of Catalysis , 328, 186-196 , 2015 , IF: 7.354 , 4/135 [Q1]

2014

First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study , V. Van Speybroeck, K. De Wispelaere, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, M. Waroquier , Chemical Society Reviews , 43 (21), 7326-7357 , 2014 , IF: 33.383 , 2/157 [Q1]
Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions , P. Valvekens, D. Jonckheere, T. De Baerdemaeker, A. Kubarev, M. Vandichel, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, E. Smolders, D. Depla, D. Roeffaers, D. De Vos , Chemical Science , 5 (11), 4517-4524 , 2014 , IF: 9.211 , 14/157 [Q1]
Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Dyes and Pigments , 102, 241-250 , 2014 , IF: 3.966 , 1/22 [Q1]
Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics , A. Van Yperen-De Deyne, T. De Meyer, E. Pauwels, A. Ghysels, K. De Clerck, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Journal of Chemical Physics , 140 (2014), 134105 , 2014 , IF: 2.952 , 8/34 [Q1]
Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems , I. Lezcano-Gonzalez, U. Deka, A. Van Yperen-De Deyne, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, B.M. Weckhuysen, A.M. Beale , Physical Chemistry Chemical Physics (PCCP) , 16, 1639-1650 , 2014 , IF: 4.493 , 6/34 [Q1]

2013

Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B. De Sterck, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 19, 49, 16595-16606 , 2013 , IF: 5.696 , 22/148 [Q1]
Bimetallic–Organic Framework as a Zero-Leaching Catalyst in the Aerobic Oxidation of Cyclohexene , Y-Y Liu, K. Leus, T. Bogaerts, K. Hemelsoet, E. Bruneel, V. Van Speybroeck, P. Van der Voort , ChemCatChem , 5 (12), 3657–3664 , 2013 , IF: 5.044 , 26/136 [Q1]
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions , J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 19 (35), 11568-11576 , 2013 , IF: 5.696 , 22/148 [Q1]
Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment , K. Hemelsoet, J. Van der Mynsbrugge, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , ChemPhysChem , 14 (8),1526-1545 , 2013 , IF: 3.360 , 7/33 [Q1]
Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study , Y-Y Liu, R. Decadt, T. Bogaerts, K. Hemelsoet, A.M. Kaczmarek, D. Poelman, M. Waroquier, V. Van Speybroeck, R. Van Deun, P. Van der Voort , Journal of Physical Chemistry C , 117 (21), 11302–11310 , 2013 , IF: 4.835 , 29/251 [Q1]
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34 , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 305, 76-80 , 2013 , IF: 6.073 , 4/133 [Q1]
Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields , A. De Blieck, S. Catak, W. Debrouwer, J. Drabowicz, K. Hemelsoet, T. Verstraelen, M. Waroquier, V. Van Speybroeck, C. Stevens , European Journal of Organic Chemistry , 2013 (6), 1058-1067 , 2013 , IF: 3.154 , 14/58 [Q1]
Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations , V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, Q. Qian, J. Van der Mynsbrugge, B. De Sterck, B.M. Weckhuysen, M. Waroquier , ChemCatChem , 5 (1), 173-184 , 2013 , IF: 5.044 , 26/136 [Q1]
Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow , L. Van der Schueren, T. De Meyer, I. Steyaert, O. Ceylan, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Carbohydrate Polymers , 91 (1), 284-293 , 2013 , IF: 3.916 , 4/71 [Q1]

2012

Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , Chemistry - A European Journal , 18 (26), 8120-8129 , 2012 , IF: 5.831 , 21/152 [Q1]
Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5 , J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry C , 116 (9), 5499-5508 , 2012 , IF: 4.814 , 26/239 [Q1]
The influence of a polyamide matrix on the halochromic behaviour of the pH-sensitive azo dye Nitrazine Yellow , L. Van der Schueren, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Dyes and Pigments , 94 (3), 443-451 , 2012 , IF: 3.532 , 1/22 [Q1]

2011

Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34 , K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier , Catalysis Today , 177 (1), 12-24 , 2011 , IF: 3.407 , 12/133 [Q1]
Competitive Reactions of Organophosphorus Radicals on Coke Surfaces , S. Catak, K. Hemelsoet, L. Hermosilla, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 17 (43), 12027–12036 , 2011 , IF: 5.925 , 18/152 [Q1]
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34 , K. Hemelsoet, A. Nollet, V. Van Speybroeck, M. Waroquier , Chemistry - A European Journal , 17(3) 9083–9093 , 2011 , IF: 5.925 , 18/152 [Q1]
Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics , K. Hemelsoet, F. De Vleeschouwer, V. Van Speybroeck, F. De Proft, P. Geerlings, M. Waroquier , ChemPhysChem , 12(6), 1100-1108 , 2011 , IF: 3.412 , 6/32 [Q1]
First principle kinetic studies of zeolite-catalyzed methylation reactions , V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, A. Ghysels, G.B. Marin, M. Waroquier , JACS (Journal of the American Chemical Society) , 133 (4), 888–899 , 2011 , IF: 9.907 , 11/152 [Q1]

2010

Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization , S. Catak, M. D'Hooghe, T. Verstraelen, K. Hemelsoet, A. Van Nieuwenhove, H-J. Ha, M. Waroquier, N. De Kimpe, V. Van Speybroeck , Journal of Organic Chemistry , 75 (13), 4530–4541 , 2010 , IF: 4.002 , 8/56 [Q1]
Bond Dissociation Energies of Organophosphorus Compounds: an Assessment of Contemporary Ab Initio Procedures , K. Hemelsoet, F. Van Durme, V. Van Speybroeck, M-F. Reyniers, M. Waroquier , Journal of Physical Chemistry A , 114 (8), 2864–2873 , 2010 , IF: 2.732 , 9/33 [Q2]
Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate , I. Değirmenci, S. Eren, V. Aviyente, B. De Sterck, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Macromolecules , 43 (13), 5602–5610 , 2010 , IF: 4.838 , 5/79 [Q1]
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics , A. Ghysels, T. Verstraelen, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Journal of Chemical Information and Modeling (JCIM) , 50 (9), 1736–1750 , 2010 , IF: 3.822 , 2/97 [Q1]

2009

The effect of confined space on the growth of naphthalenic species in an H-SSZ-13 catalyst: a molecular modeling study , K. Hemelsoet, A. Nollet, M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , ChemCatChem , 1 (3), 373-378 , 2009 , IF: 3.345
Levofloxacin ozonation in water: Rate determining process parameters and reaction pathway elucidation , B. De Witte, H. Van Langenhove, K. Hemelsoet, K. Demeestere, P. De Wispelaere, V. Van Speybroeck, J. Dewulf , Chemosphere , 76 (5), 683-689 , 2009 , IF: 3.253 , 22/178 [Q1]

2008

Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks , K. Hemelsoet, V. Van Speybroeck, K.M. Van Geem, G.B. Marin, M. Waroquier , Molecular Simulation , 34 (2) ,193-199 , 2008 , IF: 1.325
A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , ChemPhysChem , 9 (16), 2349-2358 , 2008 , IF: 3.636
Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry A , 112 (51), 13566-13573 , 2008 , IF: 2.871

2007

How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons? , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Chemical Physics Letters , 444 (1-3), 17-22 , 2007 , IF: 2.207
Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals , B. Pinter, F. De Proft, V. Van Speybroeck, K. Hemelsoet, M. Waroquier, E. Chamorro, T. Veszpremi, P. Geerlings , Journal of Organic Chemistry , 72 (2), 348-356 , 2007 , IF: 3.959
Modeling elementary reactions in coke formation from first principles , V. Van Speybroeck, K. Hemelsoet, B. Minner, G.B. Marin, M. Waroquier , Molecular Simulation , 33 (9), 879-887 , 2007 , IF: 1.133
Global DFT-Based Reactivity Indicators:  An Assessment of Theoretical Procedures in Zeolite Catalysis , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry C , 111 (7), 3028-3037 , 2007 , IF: -.----

2006

An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene , K. Hemelsoet, D. Moran, V. Van Speybroeck, M. Waroquier, L. Radom , Journal of Physical Chemistry A , 110 (28), 8942-8951 , 2006 , IF: 3.047
Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Chemical Physics Letters , 419 (1-3), 10-15 , 2006 , IF: 2.462
Ab initio thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Polycyclic Aromatic Hydrocarbons , K. Hemelsoet, V. Van Speybroeck, D. Moran, G.B. Marin, L. Radom, M. Waroquier , Journal of Physical Chemistry A , 110 (50), 13624-13631 , 2006 , IF: 3.047
Unexpected Four-Membered over Six-Membered Ring Formation during the Synthesis of Azaheterocyclic Phosphonates: Experimental and Theoretical Evaluation , V. Van Speybroeck, K. Moonen, K. Hemelsoet, C.V. Stevens, M. Waroquier , JACS (Journal of the American Chemical Society) , 128 (26), 8468-8478 , 2006 , IF: 7.696

2005

Comparative study of kinetics and reactivity indices of free radical polymerization reactions , K. Van Cauter, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , International Journal of Quantum Chemistry , 102 (4), 454-460 , 2005 , IF: 1.192

2004

Reactivity Indices for Radical Reactions Involving Polyaromatics , K. Hemelsoet, V. Van Speybroeck, G.B. Marin, F. De Proft, P. Geerlings, M. Waroquier , Journal of Physical Chemistry A , 108 (35) , 7281-7290 , 2004 , IF: 2.639
Reactivity and aromaticity of polyaromatics in radical cyclization reactions , V. Van Speybroeck, K. Hemelsoet, M. Waroquier, G.B. Marin , International Journal of Quantum Chemistry , 96(6), 568-576 , 2004 , IF: 1.392

A2 publications

2002

Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions , V. Van Speybroeck, K. Hemelsoet, M. Waroquier, G.B. Marin , Journal of Computational Methods in Sciences and Engineering , 2, 315 - 318 (from The Fourth European Conference on Computational Chemistry (EUCO-CC4)) , 2002

B publications

P1 publications

Keynote / Plenary / Invited talks

2013

Invited talk

The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 4th Annual Global Congress of Catalysis (GCC-2013) , Dalian, China , Sat, 29/06/2013 to Mon, 01/07/2013
Molecular Modeling in Heterogeneous Catalysis: the Methanol-to-Olefins Process as a Case Study , K. Hemelsoet , Escola Tecnica Superior d'Enginyeria Quimica (ETSEQ) , Tarragona, Spain , Fri, 14/06/2013

Talks

2016

Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks , K. Hendrickx, A. De Vos, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, USA , Sun, 11/09/2016 to Thu, 15/09/2016
Electronic structure and applications of CaZnOS:Mn phosphors , J.J. Joos, K. Lejaeghere, A. Feng, K. Hemelsoet, P.F. Smet , 6th International Conference on Excited States of Transition Elements , Polanica-Zdrój, Poland , Sun, 21/08/2016 to Fri, 26/08/2016
Luminescence of Mn in CaZnOS: from energy levels to applications , J.J. Joos, A. Feng, K. Lejaeghere, K. Hemelsoet, P.F. Smet , 19th International Conference on Defects in Insulating Materials , Lyon, France , Fri, 10/06/2016 to Wed, 15/06/2016

2015

Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , ZMPC2015 , Sapporo, Japan , Sun, 28/06/2015 to Thu, 02/07/2015
Engineering light-absorption in MOFs: Combined experimental and theoretical study of UiO-66 , K. Hendrickx, K. Hemelsoet, D.E.P. Vanpoucke, P. Van der Voort, V. Van Speybroeck , Modeling Photoactive Molecules , Nantes - France , Tue, 21/04/2015 to Fri, 24/04/2015
Molecular Dynamics Study of Butene Cracking Intermediates in H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Engineering light-absorption in functionalized UiO-66 frameworks , K. Hendrickx, K. Hemelsoet, D.E.P. Vanpoucke, P. Van der Voort, V. Van Speybroeck , N3C , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , IAP, joint WP1/PL1 meeting , Mons, Belgium , Thu, 05/02/2015
The influence of proton mobility on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, M. Waroquier, E.J. Meijer, V. Van Speybroeck , 2nd Euro-Asia Zeolite Conference 2015 , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015

2014

Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
Computed excitation and emission spectra allow characterizing carbonaceous intermediates in zeolite catalyst materials , K. Hemelsoet , Dutch Zeolite Association (DZA) meeting , Ghent, Belgium , Tue, 07/10/2014
Imparting base catalytic activity in alkaline earth MOFs by selectively transforming structural anions into active sites , P. Valvekens, K. Hemelsoet , IAP P 07/05 annual scientific meeting , Louvain La Neuve, Belgium , Fri, 19/09/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , S.L. Moors, A. Ghysels, K. De Wispelaere, G. Sastre, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 6 th FEZA Conference 2014 , Leipzig, Germany , 105 , Mon, 08/09/2014 to Thu, 11/09/2014
Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, S.L. Moors, B. Ensing, K. Hemelsoet, E.J. Meijer, M. Waroquier, V. Van Speybroeck , 15th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
The influence of catalyst acid strength on reactions relevant for Methanol To Hydrocarbons (MTH) catalysis , M. Westgård Erichsen, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, T. Deconinck, S. Svelle, K. Hemelsoet, V. Van Speybroeck, U. Olsbye , 16th Nordic Symposium on Catalysis (NSC2014) , Oslo, Norway , Sun, 15/06/2014 to Tue, 17/06/2014
Molecular dynamics study of diffusion in 8-ring zeolites , S.L. Moors, A. Ghysels, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , NCCC XV , Noordwijkerhout , 1 , Mon, 10/03/2014 to Wed, 12/03/2014
A theoretical assignment scale of aromatic and aliphatic MTO intermediates , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, K. De Clerck, V. Van Speybroeck , ChemCys , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014

2013

Characterization of Methanol-to-Olefin Intermediates in Chabazite Zeolites using in-situ UV/Vis Microspectroscopy combined with Ab Initio Simulations , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , XIth European Congress on Catalysis , Lyon - France , Sun, 01/09/2013 to Fri, 06/09/2013
UV/Vis Spectra of Carbonaceous Methanol-to-Olefins Intermediates using TD-DFT combined with Molecular Dynamics , K. Hemelsoet, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, Q. Qian, B.M. Weckhuysen , TD-DFT Conference , Nantes, France , Tue, 23/04/2013 to Fri, 26/04/2013
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, M. Waroquier, V. Van Speybroeck , XIVth Netherlands' Catalysis and Chemistry Conference (NCCC XIV)) , Noordwijkerhout, The Netherlands , p. 140 , Mon, 11/03/2013 to Wed, 13/03/2013

2012

Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , K. Hemelsoet, Q. Qian, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , ZMPC2012 , Hiroshima, Japan , p. 74 , Sat, 28/07/2012 to Wed, 01/08/2012
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies , V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, Q. Qian, B.M. Weckhuysen , 15th International Congress on Catalysis (ICC2012) , München, Germany , p. ** , Sun, 01/07/2012 to Fri, 06/07/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , K. Hemelsoet, Q. Qian, K. De Wispelaere, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , ICTAC-14 , Vlissingen, The Netherlands , p. 44-45 , Tue, 26/06/2012 to Sat, 30/06/2012
pH-sensitivity of azo dyes , T. De Meyer, L. Van der Schueren, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Fiber Society Spring Conference 2012 , EMPA, Lausanne, Switzerland , p. 103-104 , Wed, 23/05/2012 to Fri, 25/05/2012
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology , J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , p. 136 , Mon, 05/03/2012 to Wed, 07/03/2012

2011

Role of polyaromatics in coke growth processes , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , WOG meeting 'Fundamental and Applied Aspects of Density Functional Theory' , Ghent, Belgium , Fri, 28/10/2011
Investigation of Confinement Effects on Zeolite-Catalyzed Methylation Reactions , J. Van der Mynsbrugge, K. De Wispelaere, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Abstract OC 059 , Sun, 17/07/2011 to Fri, 22/07/2011
Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion: a combined DFT and experimental study , K. Hemelsoet, L. Aramburo, D. Mores, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier , XIIth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , p. 119 , Mon, 28/02/2011 to Wed, 02/03/2011

2010

First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants , V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, M. Waroquier , 1st International Workshop of the European Nanoporous Materials Institut e of Excellence (ENMIX) , Antwerp, Belgium , Mon, 04/10/2010 to Tue, 05/10/2010
Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition , K. Hemelsoet, A. Nollet, V. Van Speybroeck, M. Waroquier , IZC-IMMS 2010 , Sorrento, Italy , 691-692 , Sun, 04/07/2010 to Fri, 09/07/2010

2009

Growth of naphthalenic HP species: influence of the CHA topology from a molecular perspective , K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , InGAP NANOCAT Summerschool , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Deactivation of the catalyst during the MTO process from a molecular modeling perspective , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Thu, 05/03/2009

2007

Using Elementary Reactions to Model Growth Processes of Polyaromatic Hydrocarbons under Pyrolysis Conditions of Light Feedstocks , K. Hemelsoet, V. Van Speybroeck, K.M. Van Geem, G.B. Marin, M. Waroquier , AIChE's 2007 Annual Meeting , Salt Lake City, Utah, US , Sun, 04/11/2007 to Fri, 09/11/2007

2006

Modeling Elementary Reactions in Coke Formation from First Principles , V. Van Speybroeck, K. Hemelsoet, D. Moran, G.B. Marin, M. Waroquier , AIChE (American Institute of Chemical Engineering) , Industrial Applications of Computational Chemistry and Molecular Simulations , San Francisco (CA), US , Sun, 12/11/2006 to Fri, 17/11/2006
Reactivity of Radical Reactions involving Polycyclic Aromatic Hydrocarbons , K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier , Reactivity Symposium, Theoretical aspects of reactivity , Brussels (Belgium) , Wed, 05/04/2006 to Fri, 07/04/2006

2005

Reactivity Indicators within Density Functional Theory , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , School of Chemistry , University of Sydney, Australia , Wed, 09/02/2005

Posters

2016

Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks , K. Hendrickx, A. De Vos, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , Chemical Research in Flanders (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , MolSim 2016: Understanding Molecular Simulations , Amsterdam, Netherland , Wed, 06/01/2016 to Fri, 15/01/2016
Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , MolSim 2016: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016

2015

pKa calculations based on advanced MD simulations , T. De Meyer, B. Ensing, K. Hemelsoet, K. De Clerck, V. Van Speybroeck, E.J. Meijer , CHAINS 2015 , Veldhoven, Amsterdam , Tue, 01/12/2015 to Wed, 02/12/2015
pKa calculations based on advanced MD simulations , T. De Meyer, B. Ensing, K. Hemelsoet, K. De Clerck, V. Van Speybroeck, E.J. Meijer , Holland Research School of Molecular Chemistry Symposium 2015 , Vrije Universiteit, Amsterdam, The Netherlands , Thu, 05/11/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, D.E.P. Vanpoucke, K. Lejaeghere, J.J. Joos, P.F. Smet, K. Hemelsoet , IAP Annual meeting , Hasselt , Fri, 11/09/2015
'Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Understanding Experiments: the Power of First Principle Simulations of Metal-Organic Frameworks , D.E.P. Vanpoucke, K. Hendrickx, B. Beuken, D. De Vos, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , IAP Annual meeting , Hasselt, Belgium , Fri, 11/09/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Next generation quantum based molecular dy-namics: challenges and perspectives , Bremen, Germany , Mon, 13/07/2015 to Fri, 17/07/2015
Static and dynamic study of alkene cracking intermediates in H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 9th International Conference on Chemical Kinetics (ICCK 2015) , Ghent, Belgium , Sun, 28/06/2015 to Thu, 02/07/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , XVIITH INTERNATIONAL KRUTYN SUMMER SCHOOL 2015 , Krutyń, Poland , Sun, 14/06/2015 to Sat, 20/06/2015
Selective Catalytic Reduction of NOx: nature and location of Cu in CuSSZ-13 using Molecular Dynamics , B. Vernimmen, J. Van der Mynsbrugge, A. Van Yperen-De Deyne, K. Hemelsoet , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Dynamic ab initio study on the influence of acid strength on MTO conversion in H-SAPO-5 and H-SSZ-24 , M. Matton, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Ab initio study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Selective diffusion of small hydrocarbons in acidic zeolites with 8-rings , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , 2nd Euro-Asia Zeolite Conference , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015

2014

First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , DZA14 meeting (Dutch Zeolite Association) , Ghent, Belgium , Tue, 07/10/2014
Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , DZA14 meeting (Dutch Zeolite Association) , Gent, Belgium , Tue, 07/10/2014
Mobility of the active centre in Cu-SSZ-13 as catalyst material in the Selective Catalytic Reduction of NOx by ammonia , A. Van Yperen-De Deyne, I. Lezcano-Gonzalez, B.M. Weckhuysen, A.M. Beale, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Dutch Zeolite Association 2014, Ghent, Belgium , Ghent, Belgium , Tue, 07/10/2014
Enhanced base catalytic activity of M2(BTC)(NO3)(DMF) via controlled structure modification , D. Jonckheere, P. Valvekens, T. De Baerdemaeker, A. Kubarev, M. Vandichel, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, M. Roeffaers, D. De Vos , DZA2014 , Ghent, Belgium , Tue, 07/10/2014
Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Interaction of pH-indicators with polymers: influence of substituents , T. De Meyer, K. Hemelsoet, R. Hoogenboom, K. De Clerck, V. Van Speybroeck , IAP P7/05 Annual Meeting , Louvain-la-Neuve, Belgium , Fri, 19/09/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 6th FEZA Conference 2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
Characterisation of aromatic and aliphatic MTO intermediates using theoretical excitation and emission spectra , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, J. Ruiz-Martinez, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , 6 th FEZA Conference 2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
Selective Catalytic Reduction of NOx by ammonia: Adsorption of NO on Cu-SSZ-13 using Ab initio simulations , T. Van Den Heede, K. De Wispelaere, J. Van der Mynsbrugge, I. Lezcano-Gonzalez, A. Baele, B.M. Weckhuysen, V. Van Speybroeck, K. Hemelsoet , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5 , T. Deconinck, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, M. Westgård Erichsen, S. Svelle, U. Olsbye, K. Hemelsoet, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Unraveling the reaction mechanism of methanol conversion: insights from molecular dynamics simulations , K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, V. Van Speybroeck, E.J. Meijer , Study Group Meeting: Chemistry in Relation to Physics and Materials Sciences , Veldhoven, The Netherlands , Mon, 10/02/2014 to Tue, 11/02/2014

2013

Halochromic properties of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, K. De Clerck, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Vibrational fingerprint of spectroscopic properties , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 23rd North American Catalysis Society Meeting (NAM23) , Louisville, Kentucky, USA , Sun, 02/06/2013 to Fri, 07/06/2013
pH-sensitive dyes in aqueous solution , T. De Meyer, K. Hemelsoet, A. Van Yperen-De Deyne, K. De Clerck, V. Van Speybroeck , Time Dependent - Density Functional Theory conference , Nantes, France , Tue, 23/04/2013 to Fri, 26/04/2013
Vibrational Fingerprint of Spectroscopic Properties , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier , TD-DFT , Nantes , Tue, 23/04/2013 to Fri, 26/04/2013
Immobilization of a homogeneous enantioselective catalysts on a large pore Metal-Organic Framework , Y. Aelbrecht, T. Bogaerts, M. Vandichel, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , NCCC XIV , Noordwijkerhout, The Netherlands , Mon, 11/03/2013 to Wed, 13/03/2013

2012

Computation of chemical kinetics: Olefin producing reaction routes during Methanol conversion as a case study , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Theory and Applications of Computational Chemistry (TACC-2012) , Pavia, Italy , Sun, 02/09/2012 to Fri, 07/09/2012
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34 , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 14th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-14) , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process , J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , DFTM2012 , Gent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2012 to Wed, 07/03/2012
The pH-sensitive properties of azo dyes in aqueous environment , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , QCB10 , Brussel , Fri, 10/02/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , MOLSIM 2012 - Understanding Molecular Simulations , Amsterdam, the Netherlands , Mon, 09/01/2012 to Fri, 20/01/2012
The pH-sensitive properties of azo dyes in aqueous environment , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , Molsim2012 , Amsterdam , Mon, 09/01/2012 to Fri, 20/01/2012

2011

Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process , K. De Wispelaere, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
A theoretical and experimental spectroscopy study on methanol conversion over H-SAPO-34 , K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective , J. De Ridder, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process , K. De Wispelaere, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011

2010

Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites , J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck , IZC16 & IMMS7 , Sorrento, Italy , Sun, 04/07/2010 to Fri, 09/07/2010
Theoretical study of adsorption complexes in H-ZSM-5 , J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck , XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective , K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010

2009

Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective , K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , inGAP NANOCAT Summerschool 2009 , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke? , A. Nollet, K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009

2007

Modeling of PAH growth: hydrogen abstraction reactions leading to phenyl and benzyl radicals , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007

2005

An Evaluation of the Level of Theory on DFT-based Reactivity Descriptors , K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
An Evaluation of the Influence of the Level of Theory on DFT-based Reactivity Descriptors , K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier , Reactivity Symposium, Theoretical aspects of reactivity , Brussels, Belgium , Tue, 05/04/2005 to Thu, 07/04/2005

2004

A Closer Look at Chemical Reactivity and Reaction Mechanisms using DFT-based Reactivity Indices , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , 15th Canadian Symposium of Theoretical Chemistry (CSTC) , Quebec, Canada , Sat, 10/07/2004 to Wed, 14/07/2004

2003

DFT-based Reactivity Indices within Radical Reactions , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 03/12/2003
DFT-based Reactivity Indices within Radical Reactions , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
Comparative study of reactivity indices and kinetics of free radical polymerisation reactions , K. Van Cauter, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003

Dissertations

(D1) , Assessment of Reactivity Descriptors for the Study of Chemical Reactions , K. Hemelsoet , Supervisor(s): Prof. Dr. Michel Waroquier, Prof. Dr. ir. Veronique Van Speybroeck , 20/03/2007
(D2) , Theoretische studie van reactiviteitsindices binnen het DFT formalisme , K. Hemelsoet , Supervisor(s): Prof. Dr. Michel Waroquier , 2002

Miscellaneous

Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites” , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck , JOURNAL OF PHYSICAL CHEMISTRY C , 2017 , pubs.acs.org