Research Explorer

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Researcher

Karen Hemelsoet

Awards & Distinctions

91 Results

2017

Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”

An GhyselsSamuel MoorsKaren HemelsoetKristof De WispelaereMichel WaroquierGerman SastreVeronique Van Speybroeck

2016

Electronic structure and applications of CaZnOS:Mn phosphors

Jonas JoosKurt LejaeghereAng FengKaren HemelsoetPhilippe Smet

First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors

Arthur De VosKurt LejaeghereDanny VanpouckeJonas JoosPhilippe SmetKaren Hemelsoet

A1 Journal Article in INORGANIC CHEMISTRY

Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents

Thierry De MeyerIline SteyaertKaren HemelsoetRichard HoogenboomVeronique Van SpeybroeckKaren De Clerck

A1 Journal Article in DYES AND PIGMENTS

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 WispelaereCaterina S WondergemBernd EnsingKaren HemelsoetEvert Jan MeijerBert M WeckhuysenVeronique Van SpeybroeckJavier Ruiz-Martinez

A1 Journal Article in ACS CATALYSIS

Understanding light-absorption in MOFs : combined experimental and theoretical study of UiO-66 type frameworks

Kevin HendrickxKaren HemelsoetPascal Van Der VoortVeronique Van Speybroeck

Understanding light-absorption in MOFs: combined experimental and theoretical study of UiO-66 type frameworks

Kevin HendrickxKaren HemelsoetPascal Van Der VoortVeronique Van Speybroeck

Vibrational fingerprint of the absorption properties of UiO-type MOF materials

Andy Van Yperen-De DeyneKevin HendrickxLouis VanduyfhuysGerman SastrePascal Van Der VoortVeronique Van SpeybroeckKaren Hemelsoet

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

2015

Advances in theory and their application within the field of zeolite chemistry

Veronique Van SpeybroeckKaren HemelsoetLennart JoosMichel WaroquierRobert G BellC Richard A Catlow

A1 Journal Article in CHEMICAL SOCIETY REVIEWS

Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13

Ines Lezcano-GonzalezDavid S WraggWojciech A SlawinskiKaren HemelsoetAndy Van Yperen-De DeyneMichel WaroquierVeronique Van SpeybroeckAndrew M Beale

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

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

Kevin HendrickxKaren HemelsoetDanny VanpouckePascal Van Der VoortVeronique Van Speybroeck

Engineering light-absorption in functionalized UiO-66 frameworks

Kevin HendrickxKaren HemelsoetDanny VanpouckePascal Van Der VoortVeronique Van Speybroeck

How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol

Marius Westgård ErichsenKristof De WispelaereKaren HemelsoetSamuel MoorsThomas DeconinckMichel WaroquierStian SvelleVeronique Van SpeybroeckUnni Olsbye

A1 Journal Article in JOURNAL OF CATALYSIS

Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites

An GhyselsSamuel MoorsKaren HemelsoetKristof De WispelaereMichel WaroquierGerman SastreVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Understanding experiments : the power of first principle simulations of metal-organic frameworks

Danny VanpouckeKevin HendrickxBart BuekenDirk De VosKaren HemelsoetPascal Van Der VoortVeronique Van Speybroeck

Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study

Kevin HendrickxDanny VanpouckeKaren LeusKurt LejaeghereAndy Van Yperen-De DeyneVeronique Van SpeybroeckPascal Van Der VoortKaren Hemelsoet

Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study

Kevin HendrickxDanny VanpouckeKaren LeusKurt LejaeghereAndy Van Yperen-De DeyneVeronique Van SpeybroeckPascal Van Der VoortKaren Hemelsoet

A1 Journal Article in INORGANIC CHEMISTRY

2014

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

P ValvekensD JonckheereT De BaerdemaekerAV KubarevMatthias VandichelKaren HemelsoetMichel WaroquierVeronique Van SpeybroeckE SmoldersDiederik Depla et al.

A1 Journal Article in CHEMICAL SCIENCE

Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems

Ines Lezcano-GonzalezUpakul DekaBjørnar ArstadAndy Van Yperen-De DeyneKaren HemelsoetMichel WaroquierVeronique Van SpeybroeckBert M WeckhuysenAndrew M Beale

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development of theoretical tools to accurately determine spectroscopic properties using advanced electronic structure methods

Andy Van Yperen-De DeyneVeronique Van SpeybroeckKaren HemelsoetMichel Waroquier

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

Thomas DeconinckKristof De WispelaereJeroen Van der MynsbruggeSamuel MoorsM Westgård ErichsenS SvelleU OlsbyeKaren HemelsoetVeronique Van Speybroeck

Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics

Andy Van Yperen-De DeyneThierry De MeyerEwald PauwelsAn GhyselsKaren De ClerckMichel WaroquierVeronique Van SpeybroeckKaren Hemelsoet

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study

Veronique Van SpeybroeckKristof De WispelaereJeroen Van der MynsbruggeMatthias VandichelKaren HemelsoetMichel Waroquier

A1 Journal Article in CHEMICAL SOCIETY REVIEWS

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

Pieter CnuddeJeroen Van der MynsbruggeKristof De WispelaereKaren HemelsoetVeronique Van Speybroeck

Selective catalytic reduction of NOx by ammonia: adsorption of NO on Cu-SSZ-13 using Ab initio simulations

Tom Van Den HeedeKristof De WispelaereJeroen Van der MynsbruggeI Lezcano-GonzalezA BaeleBM WeckhuysenVeronique Van SpeybroeckKaren Hemelsoet

Substituent effects on absorption spectra of pH indicators: an experimental and computational study of sulfonphthaleine dyes

Thierry De MeyerKaren HemelsoetVeronique Van SpeybroeckKaren De Clerck

A1 Journal Article in DYES AND PIGMENTS

2013

Bimetallic-organic framework as a zero-leaching catalyst in the aerobic oxidation of cyclohexene

Ying-Ya LiuKaren LeusThomas BogaertsKaren HemelsoetEls BruneelVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in CHEMCATCHEM

Bipyridine-based nanosized metal-organic framework with tunable luminescence by a postmodification with Eu(III): an experimental and theoretical study

Ying-Ya LiuRoel DecadtThomas BogaertsKaren HemelsoetAnna KaczmarekDirk PoelmanMichel WaroquierVeronique Van SpeybroeckRik Van DeunPascal Van Der Voort

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

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

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields

Ann De BlieckSaron CatakWouter DebrouwerJózef DrabowiczKaren HemelsoetToon VerstraelenMichel WaroquierVeronique Van SpeybroeckChristian Stevens

A1 Journal Article in EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions

Jeroen Van der MynsbruggeJeroen De RidderKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations

Karen HemelsoetQingyun QianThierry De MeyerKristof De WispelaereBart De SterckBert M WeckhuysenMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

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

Kristof De WispelaereKaren HemelsoetSamuel MoorsMichel WaroquierVeronique Van Speybroeck

Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations

Veronique Van SpeybroeckKaren HemelsoetKristof De WispelaereQingyun QianJeroen Van der MynsbruggeBart De SterckBM WeckhuysenMichel Waroquier

A1 Journal Article in CHEMCATCHEM

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

Lien Van der SchuerenThierry De MeyerIline SteyaertÖzgür CeylanKaren HemelsoetVeronique Van SpeybroeckKaren De Clerck

A1 Journal Article in CARBOHYDRATE POLYMERS

The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics

Kristof De WispelaereKaren HemelsoetSamuel MoorsJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics

Karen HemelsoetQingyun QianKristof De WispelaereThierry De MeyerAndy Van Yperen-De DeyneMichel WaroquierBert M WeckhuysenVeronique Van Speybroeck

Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics

Kristof De WispelaereKaren HemelsoetSamuel MoorsJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment

Karen HemelsoetJeroen Van der MynsbruggeKristof De WispelaereMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMPHYSCHEM

2012

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

Veronique Van SpeybroeckKaren HemelsoetKristof De WispelaereJeroen Van der MynsbruggeMichel WaroquierQ QianBM Weckhuysen

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

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Computation of chemical kinetics: olefin producing reaction routes during methanol conversion as a case study

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Efficient approach for the computational study of alcohol and nitrile adsorption in H-ZSM-5

Jeroen Van der MynsbruggeKaren HemelsoetMatthias VandichelMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Identification of carbonaceous compounds in H-SAPO-34: a combined TDDFT and in-situ spectroscopy study

Karen HemelsoetQ QianKristof De WispelaereMichel WaroquierBM WeckhuysenVeronique Van Speybroeck

Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach

Thierry De MeyerKaren HemelsoetLien Van der SchuerenEwald PauwelsKaren De ClerckVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

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

Jeroen Van der MynsbruggeJeroen De RidderKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

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

Lien Van der SchuerenKaren HemelsoetVeronique Van SpeybroeckKaren De Clerck

A1 Journal Article in DYES AND PIGMENTS

The pH-sensitive properties of azo dyes in aqueous environment

Thierry De MeyerKaren HemelsoetLien Van der SchuerenEwald PauwelsKaren De ClerckVeronique Van Speybroeck

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

Thierry De MeyerKaren HemelsoetLien Van der SchuerenEwald PauwelsKaren De ClerckVeronique Van Speybroeck

pH sensitivity of Azo Dyes

Thierry De MeyerLien Van der SchuerenKaren HemelsoetVeronique Van SpeybroeckKaren De Clerck

2011

A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34

Karen HemelsoetAn GhyselsDavide MoresKristof De WispelaereVeronique Van SpeybroeckBert M WeckhuysenMichel Waroquier

Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process

Kristof De WispelaereJeroen Van der MynsbruggeBart De SterckKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process

Kristof De WispelaereJeroen Van der MynsbruggeBart De SterckKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Competitive reactions of organophosphorus radicals on coke surfaces

Saron CatakKaren HemelsoetLaura HermosillaMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective

Jeroen De RidderJeroen Van der MynsbruggeBart De SterckKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34

Karen HemelsoetAn GhyselsDavide MoresKristof De WispelaereVeronique Van SpeybroeckBert M WeckhuysenMichel Waroquier

A1 Journal Article in CATALYSIS TODAY

First principle kinetic studies of zeolite-catalyzed methylation reactions

Veronique Van SpeybroeckJeroen Van der MynsbruggeMatthias VandichelKaren HemelsoetDavid LesthaegheAn GhyselsGuy MarinMichel Waroquier

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Karen HemelsoetLuis AramburoDavide MoresVeronique Van SpeybroeckBert WeckhuysenMichel Waroquier

Investigation of confinement effects on zeolite-catalyzed methylation reactions

Jeroen Van der MynsbruggeKristof De WispelaereJeroen De RidderKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

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

Karen HemelsoetArno NolletVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics

Karen HemelsoetFreija De VleeschouwerVeronique Van SpeybroeckFrank De ProftPaul GeerlingsMichel Waroquier

A1 Journal Article in CHEMPHYSCHEM

2010

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

Karen HemelsoetArno NolletVeronique Van SpeybroeckMichel Waroquier

Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites

Jeroen Van der MynsbruggeKaren HemelsoetMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Bond dissociation energies of organophosphorus compounds : an assessment of contemporary ab initio procedures

Karen HemelsoetFrederick Van DurmeVeronique Van SpeybroeckMarie-Françoise ReyniersMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

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

Veronique Van SpeybroeckJeroen Van der MynsbruggeMatthias VandichelKaren HemelsoetDavid LesthaegheMichel Waroquier

Modeling the solvent effect on the tacticity in the free radical polymerization of methyl methacrylate

Isa DegirmenciSükrü ErenViktorya AviyenteBart De SterckKaren HemelsoetVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in MACROMOLECULES

Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide : experimental study and theoretical rationalization

Saron CatakMatthias D'hoogheToon VerstraelenKaren HemelsoetAndries Van NieuwenhoveHyun-Joon HaMichel WaroquierNorbert De KimpeVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

TAMkin : a versatile package for vibrational analysis and chemical kinetics

An GhyselsToon VerstraelenKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

Theoretical study of adsorption complexes in H-ZSM-5

Jeroen Van der MynsbruggeKaren HemelsoetMatthias VandichelMichel WaroquierVeronique Van Speybroeck

2009

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

Karen HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective

Karen HemelsoetArno NolletDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

Levofloxacin ozonation in water: rate determining process parameters and reaction pathway elucidation

Bavo De WitteHerman Van LangenhoveKaren HemelsoetKristof DemeesterePatrick De WispelaereVeronique Van SpeybroeckJo Dewulf

A1 Journal Article in CHEMOSPHERE

Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke?

Arno NolletKaren HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

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

Karen HemelsoetArno NolletMatthias VandichelDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMCATCHEM

2008

A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons

Karen HemelsoetVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMPHYSCHEM

Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals

Karen HemelsoetVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks

Karen HemelsoetVeronique Van SpeybroeckKevin Van GeemGuy MarinMichel Waroquier

A1 Journal Article in MOLECULAR SIMULATION

2007

Assessment of Reactivity Descriptors for the Study of Chemical Reactions

Karen HemelsoetMichel WaroquierVeronique Van Speybroeck

Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis

Karen HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

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

Karen HemelsoetVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

Modeling elementary reactions in coke formation from first principles

Veronique Van SpeybroeckKaren HemelsoetBert MinnerGuy MarinMichel Waroquier

A1 Journal Article in MOLECULAR SIMULATION

Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals

B PINTERF DE PROFTVeronique Van SpeybroeckKaren HemelsoetMichel WaroquierE CHAMORROT VESZPREMIP GEERLINGS

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

2006

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

Karen HemelsoetD MORANVeronique Van SpeybroeckMichel WaroquierL RADOM

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint

Karen HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

Modeling elementary reactions in coke formation from principles

Veronique Van SpeybroeckKaren HemelsoetD MoranL RadomGuy Marin

Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons

Karen HemelsoetVeronique Van SpeybroeckD MORANGuy MarinL RADOMMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Unexpected four-membered over six-membered ring formation during the synthesis of azaheterocyclic phosphonates: Experimental and theoretical evaluation

Veronique Van SpeybroeckKristof MoonenKaren HemelsoetChristian StevensMichel Waroquier

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

2005

Comparative study of kinetics and reactivity indices of free radical polymerization reactions

Karen Van CauterKaren HemelsoetVeronique Van SpeybroeckMarie-Françoise ReyniersMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

2004

Reactivity and aromaticity of polyaromatics in radical cyclization reactions

Veronique Van SpeybroeckKaren HemelsoetMichel WaroquierGuy Marin

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Reactivity indices for radical reactions involving polyaromatics

Karen HemelsoetVeronique Van SpeybroeckGuy MarinF DE PROFTP GEERLINGSMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A