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Researcher
Karen Hemelsoet
Profile
Projects
Publications
Activities
Awards & Distinctions
91
Results
2017
Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”
An Ghysels
Samuel Moors
Karen Hemelsoet
Kristof De Wispelaere
Michel Waroquier
German Sastre
Veronique Van Speybroeck
Correction
2017
2016
Electronic structure and applications of CaZnOS:Mn phosphors
Jonas Joos
Kurt Lejaeghere
Ang Feng
Karen Hemelsoet
Philippe Smet
C3
Conference
2016
First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors
Arthur De Vos
Kurt Lejaeghere
Danny Vanpoucke
Jonas Joos
Philippe Smet
Karen Hemelsoet
A1
Journal Article
in
INORGANIC CHEMISTRY
2016
Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents
Thierry De Meyer
Iline Steyaert
Karen Hemelsoet
Richard Hoogenboom
Veronique Van Speybroeck
Karen De Clerck
A1
Journal Article
in
DYES AND PIGMENTS
2016
Insight into the effect of water on the methanol-to-olefins conversion in H-SAPO-34 from molecular simulations and in situ microspectroscopy
Kristof De Wispelaere
Caterina S Wondergem
Bernd Ensing
Karen Hemelsoet
Evert Jan Meijer
Bert M Weckhuysen
Veronique Van Speybroeck
Javier Ruiz-Martinez
A1
Journal Article
in
ACS CATALYSIS
2016
Understanding light-absorption in MOFs : combined experimental and theoretical study of UiO-66 type frameworks
Kevin Hendrickx
Karen Hemelsoet
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2016
Understanding light-absorption in MOFs: combined experimental and theoretical study of UiO-66 type frameworks
Kevin Hendrickx
Karen Hemelsoet
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2016
Vibrational fingerprint of the absorption properties of UiO-type MOF materials
Andy Van Yperen-De Deyne
Kevin Hendrickx
Louis Vanduyfhuys
German Sastre
Pascal Van Der Voort
Veronique Van Speybroeck
Karen Hemelsoet
A1
Journal Article
in
THEORETICAL CHEMISTRY ACCOUNTS
2016
2015
Advances in theory and their application within the field of zeolite chemistry
Veronique Van Speybroeck
Karen Hemelsoet
Lennart Joos
Michel Waroquier
Robert G Bell
C Richard A Catlow
A1
Journal Article
in
CHEMICAL SOCIETY REVIEWS
2015
Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13
Ines Lezcano-Gonzalez
David S Wragg
Wojciech A Slawinski
Karen Hemelsoet
Andy Van Yperen-De Deyne
Michel Waroquier
Veronique Van Speybroeck
Andrew M Beale
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2015
Engineering light-absorption in MOFs : combined experimental and theoretical study of UiO-66
Kevin Hendrickx
Karen Hemelsoet
Danny Vanpoucke
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2015
Engineering light-absorption in functionalized UiO-66 frameworks
Kevin Hendrickx
Karen Hemelsoet
Danny Vanpoucke
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2015
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol
Marius Westgård Erichsen
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Thomas Deconinck
Michel Waroquier
Stian Svelle
Veronique Van Speybroeck
Unni Olsbye
A1
Journal Article
in
JOURNAL OF CATALYSIS
2015
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
An Ghysels
Samuel Moors
Karen Hemelsoet
Kristof De Wispelaere
Michel Waroquier
German Sastre
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2015
Understanding experiments : the power of first principle simulations of metal-organic frameworks
Danny Vanpoucke
Kevin Hendrickx
Bart Bueken
Dirk De Vos
Karen Hemelsoet
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2015
Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study
Kevin Hendrickx
Danny Vanpoucke
Karen Leus
Kurt Lejaeghere
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Pascal Van Der Voort
Karen Hemelsoet
C3
Conference
2015
Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
Kevin Hendrickx
Danny Vanpoucke
Karen Leus
Kurt Lejaeghere
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Pascal Van Der Voort
Karen Hemelsoet
A1
Journal Article
in
INORGANIC CHEMISTRY
2015
2014
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
AV Kubarev
Matthias Vandichel
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
E Smolders
Diederik Depla
et al.
A1
Journal Article
in
CHEMICAL SCIENCE
2014
Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems
Ines Lezcano-Gonzalez
Upakul Deka
Bjørnar Arstad
Andy Van Yperen-De Deyne
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
Bert M Weckhuysen
Andrew M Beale
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2014
Development of theoretical tools to accurately determine spectroscopic properties using advanced electronic structure methods
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Karen Hemelsoet
Michel Waroquier
Dissertation
2014
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5
Thomas Deconinck
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Samuel Moors
M Westgård Erichsen
S Svelle
U Olsbye
Karen Hemelsoet
Veronique Van Speybroeck
C3
Conference
2014
Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
Andy Van Yperen-De Deyne
Thierry De Meyer
Ewald Pauwels
An Ghysels
Karen De Clerck
Michel Waroquier
Veronique Van Speybroeck
Karen Hemelsoet
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2014
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
Veronique Van Speybroeck
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Matthias Vandichel
Karen Hemelsoet
Michel Waroquier
A1
Journal Article
in
CHEMICAL SOCIETY REVIEWS
2014
First-principle kinetic study of butene cracking on H-ZSM-5
Pieter Cnudde
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Karen Hemelsoet
Veronique Van Speybroeck
C3
Conference
2014
Selective catalytic reduction of NOx by ammonia: adsorption of NO on Cu-SSZ-13 using Ab initio simulations
Tom Van Den Heede
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
I Lezcano-Gonzalez
A Baele
BM Weckhuysen
Veronique Van Speybroeck
Karen Hemelsoet
C3
Conference
2014
Substituent effects on absorption spectra of pH indicators: an experimental and computational study of sulfonphthaleine dyes
Thierry De Meyer
Karen Hemelsoet
Veronique Van Speybroeck
Karen De Clerck
A1
Journal Article
in
DYES AND PIGMENTS
2014
2013
Bimetallic-organic framework as a zero-leaching catalyst in the aerobic oxidation of cyclohexene
Ying-Ya Liu
Karen Leus
Thomas Bogaerts
Karen Hemelsoet
Els Bruneel
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
CHEMCATCHEM
2013
Bipyridine-based nanosized metal-organic framework with tunable luminescence by a postmodification with Eu(III): an experimental and theoretical study
Ying-Ya Liu
Roel Decadt
Thomas Bogaerts
Karen Hemelsoet
Anna Kaczmarek
Dirk Poelman
Michel Waroquier
Veronique Van Speybroeck
Rik Van Deun
Pascal Van Der Voort
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2013
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2013
Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields
Ann De Blieck
Saron Catak
Wouter Debrouwer
Józef Drabowicz
Karen Hemelsoet
Toon Verstraelen
Michel Waroquier
Veronique Van Speybroeck
Christian Stevens
A1
Journal Article
in
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
2013
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions
Jeroen Van der Mynsbrugge
Jeroen De Ridder
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2013
Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations
Karen Hemelsoet
Qingyun Qian
Thierry De Meyer
Kristof De Wispelaere
Bart De Sterck
Bert M Weckhuysen
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2013
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations
Veronique Van Speybroeck
Karen Hemelsoet
Kristof De Wispelaere
Qingyun Qian
Jeroen Van der Mynsbrugge
Bart De Sterck
BM Weckhuysen
Michel Waroquier
A1
Journal Article
in
CHEMCATCHEM
2013
Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow
Lien Van der Schueren
Thierry De Meyer
Iline Steyaert
Özgür Ceylan
Karen Hemelsoet
Veronique Van Speybroeck
Karen De Clerck
A1
Journal Article
in
CARBOHYDRATE POLYMERS
2013
The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics
Karen Hemelsoet
Qingyun Qian
Kristof De Wispelaere
Thierry De Meyer
Andy Van Yperen-De Deyne
Michel Waroquier
Bert M Weckhuysen
Veronique Van Speybroeck
C3
Conference
2013
Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment
Karen Hemelsoet
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMPHYSCHEM
2013
2012
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies
Veronique Van Speybroeck
Karen Hemelsoet
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Michel Waroquier
Q Qian
BM Weckhuysen
C3
Conference
2012
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Computation of chemical kinetics: olefin producing reaction routes during methanol conversion as a case study
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Efficient approach for the computational study of alcohol and nitrile adsorption in H-ZSM-5
Jeroen Van der Mynsbrugge
Karen Hemelsoet
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2012
Identification of carbonaceous compounds in H-SAPO-34: a combined TDDFT and in-situ spectroscopy study
Karen Hemelsoet
Q Qian
Kristof De Wispelaere
Michel Waroquier
BM Weckhuysen
Veronique Van Speybroeck
C3
Conference
2012
Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach
Thierry De Meyer
Karen Hemelsoet
Lien Van der Schueren
Ewald Pauwels
Karen De Clerck
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2012
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process
Jeroen Van der Mynsbrugge
Jeroen De Ridder
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
The influence of a polyamide matrix on the halochromic behaviour of the pH-sensitive azo dye Nitrazine Yellow
Lien Van der Schueren
Karen Hemelsoet
Veronique Van Speybroeck
Karen De Clerck
A1
Journal Article
in
DYES AND PIGMENTS
2012
The pH-sensitive properties of azo dyes in aqueous environment
Thierry De Meyer
Karen Hemelsoet
Lien Van der Schueren
Ewald Pauwels
Karen De Clerck
Veronique Van Speybroeck
C3
Conference
2012
UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study
Thierry De Meyer
Karen Hemelsoet
Lien Van der Schueren
Ewald Pauwels
Karen De Clerck
Veronique Van Speybroeck
C3
Conference
2012
pH sensitivity of Azo Dyes
Thierry De Meyer
Lien Van der Schueren
Karen Hemelsoet
Veronique Van Speybroeck
Karen De Clerck
C3
Conference
2012
2011
A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34
Karen Hemelsoet
An Ghysels
Davide Mores
Kristof De Wispelaere
Veronique Van Speybroeck
Bert M Weckhuysen
Michel Waroquier
C3
Conference
2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Bart De Sterck
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Bart De Sterck
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Competitive reactions of organophosphorus radicals on coke surfaces
Saron Catak
Karen Hemelsoet
Laura Hermosilla
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2011
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective
Jeroen De Ridder
Jeroen Van der Mynsbrugge
Bart De Sterck
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
Karen Hemelsoet
An Ghysels
Davide Mores
Kristof De Wispelaere
Veronique Van Speybroeck
Bert M Weckhuysen
Michel Waroquier
A1
Journal Article
in
CATALYSIS TODAY
2011
First principle kinetic studies of zeolite-catalyzed methylation reactions
Veronique Van Speybroeck
Jeroen Van der Mynsbrugge
Matthias Vandichel
Karen Hemelsoet
David Lesthaeghe
An Ghysels
Guy Marin
Michel Waroquier
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2011
Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion : a combined DFT and experimental study
Karen Hemelsoet
Luis Aramburo
Davide Mores
Veronique Van Speybroeck
Bert Weckhuysen
Michel Waroquier
C3
Conference
2011
Investigation of confinement effects on zeolite-catalyzed methylation reactions
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Jeroen De Ridder
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34
Karen Hemelsoet
Arno Nollet
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2011
Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics
Karen Hemelsoet
Freija De Vleeschouwer
Veronique Van Speybroeck
Frank De Proft
Paul Geerlings
Michel Waroquier
A1
Journal Article
in
CHEMPHYSCHEM
2011
2010
Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition
Karen Hemelsoet
Arno Nollet
Veronique Van Speybroeck
Michel Waroquier
C1
Conference
2010
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites
Jeroen Van der Mynsbrugge
Karen Hemelsoet
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2010
Bond dissociation energies of organophosphorus compounds : an assessment of contemporary ab initio procedures
Karen Hemelsoet
Frederick Van Durme
Veronique Van Speybroeck
Marie-Françoise Reyniers
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2010
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants
Veronique Van Speybroeck
Jeroen Van der Mynsbrugge
Matthias Vandichel
Karen Hemelsoet
David Lesthaeghe
Michel Waroquier
C3
Conference
2010
Modeling the solvent effect on the tacticity in the free radical polymerization of methyl methacrylate
Isa Degirmenci
Sükrü Eren
Viktorya Aviyente
Bart De Sterck
Karen Hemelsoet
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
MACROMOLECULES
2010
Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide : experimental study and theoretical rationalization
Saron Catak
Matthias D'hooghe
Toon Verstraelen
Karen Hemelsoet
Andries Van Nieuwenhove
Hyun-Joon Ha
Michel Waroquier
Norbert De Kimpe
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2010
TAMkin : a versatile package for vibrational analysis and chemical kinetics
An Ghysels
Toon Verstraelen
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND MODELING
2010
Theoretical study of adsorption complexes in H-ZSM-5
Jeroen Van der Mynsbrugge
Karen Hemelsoet
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2010
2009
Deactivation of the catalyst during the MTO process from a molecular modeling perspective
Karen Hemelsoet
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2009
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective
Karen Hemelsoet
Arno Nollet
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2009
Levofloxacin ozonation in water: rate determining process parameters and reaction pathway elucidation
Bavo De Witte
Herman Van Langenhove
Karen Hemelsoet
Kristof Demeestere
Patrick De Wispelaere
Veronique Van Speybroeck
Jo Dewulf
A1
Journal Article
in
CHEMOSPHERE
2009
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke?
Arno Nollet
Karen Hemelsoet
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2009
The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study
Karen Hemelsoet
Arno Nollet
Matthias Vandichel
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMCATCHEM
2009
2008
A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons
Karen Hemelsoet
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMPHYSCHEM
2008
Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals
Karen Hemelsoet
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2008
Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks
Karen Hemelsoet
Veronique Van Speybroeck
Kevin Van Geem
Guy Marin
Michel Waroquier
A1
Journal Article
in
MOLECULAR SIMULATION
2008
2007
Assessment of Reactivity Descriptors for the Study of Chemical Reactions
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
Dissertation
2007
Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis
Karen Hemelsoet
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2007
How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons?
Karen Hemelsoet
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2007
Modeling elementary reactions in coke formation from first principles
Veronique Van Speybroeck
Karen Hemelsoet
Bert Minner
Guy Marin
Michel Waroquier
A1
Journal Article
in
MOLECULAR SIMULATION
2007
Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals
B PINTER
F DE PROFT
Veronique Van Speybroeck
Karen Hemelsoet
Michel Waroquier
E CHAMORRO
T VESZPREMI
P GEERLINGS
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2007
2006
An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene
Karen Hemelsoet
D MORAN
Veronique Van Speybroeck
Michel Waroquier
L RADOM
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint
Karen Hemelsoet
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2006
Modeling elementary reactions in coke formation from principles
Veronique Van Speybroeck
Karen Hemelsoet
D Moran
L Radom
Guy Marin
C3
Conference
2006
Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons
Karen Hemelsoet
Veronique Van Speybroeck
D MORAN
Guy Marin
L RADOM
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
Unexpected four-membered over six-membered ring formation during the synthesis of azaheterocyclic phosphonates: Experimental and theoretical evaluation
Veronique Van Speybroeck
Kristof Moonen
Karen Hemelsoet
Christian Stevens
Michel Waroquier
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2006
2005
Comparative study of kinetics and reactivity indices of free radical polymerization reactions
Karen Van Cauter
Karen Hemelsoet
Veronique Van Speybroeck
Marie-Françoise Reyniers
Michel Waroquier
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2005
2004
Reactivity and aromaticity of polyaromatics in radical cyclization reactions
Veronique Van Speybroeck
Karen Hemelsoet
Michel Waroquier
Guy Marin
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2004
Reactivity indices for radical reactions involving polyaromatics
Karen Hemelsoet
Veronique Van Speybroeck
Guy Marin
F DE PROFT
P GEERLINGS
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2004