Research Explorer

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Researcher

Michel Waroquier

Awards & Distinctions

498 Results

2023

Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates

Pieter CnuddeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

2021

Experimental and theoretical evidence for the promotional effect of acid sites on the diffusion of alkenes through small‐pore zeolites

Pieter CnuddeEvgeniy A. RedekopWeili DaiNatale G. PorcaroMichel WaroquierSilvia BordigaMichael HungerLandong LiUnni OlsbyeVeronique Van Speybroeck

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2020

Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Simon BailleulKaren DedeckerPieter CnuddeLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors

Pieter CnuddeRuben DemuynckSteven VandenbrandeMichel WaroquierGerman SastreVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural and photophysical properties of various polypyridyl ligands : a combined experimental and computational study

Liesbeth De BrueckerJonas EveraertPascal Van Der VoortChristian StevensMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMPHYSCHEM

2019

A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion

Simon BailleulIrina YarulinaAlexander HoffmanAbhay DokaniaEdy Abou-HamadAbhishek Dutta ChowdhuryGiovanni PietersJulianna HajekKristof De WispelaereMichel Waroquier et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic interplay between defective UiO‐66 and protic solvents in activated processes

Chiara CaratelliJulianna HajekEvert Jan MeijerMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

Sven RoggeRuben GoeminneRuben DemuynckJuan José Gutiérrez SevillanoSteven VandenbrandeLouis VanduyfhuysMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in ADVANCED THEORY AND SIMULATIONS

On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Aran LamaireJelle WiemeSven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Pillared-layered metal-organic frameworks for mechanical energy storage applications

Jelle WiemeSven RoggePascal G YotLouis VanduyfhuysSu-Kyung LeeJong-San ChangMichel WaroquierGuillaume MaurinVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Sven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

2018

Ab initio evaluation of Henry coefficients using importance sampling

Steven VandenbrandeMichel WaroquierVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

Louis VanduyfhuysSteven VandenbrandeJelle WiemeMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Pieter CnuddeKristof De WispelaereLouis VanduyfhuysRuben DemuynckJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Chiara CaratelliJulianna HajekSven RoggeSteven VandenbrandeEvert Jan MeijerMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMPHYSCHEM

Non-covalent force field expressed in terms of spherical density functions

Toon VerstraelenSteven VandenbrandeFarnaz Heidar-ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul Ayers

On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework

Julianna HajekChiara CaratelliRuben DemuynckKristof De WispelaereLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMICAL SCIENCE

Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

Ruben DemuynckJelle WiemeSven RoggeKaren DedeckerLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks

Sven RoggeSenne CaroesRuben DemuynckMichel WaroquierVeronique Van SpeybroeckAn Ghysels

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Louis VanduyfhuysSven RoggeJelle WiemeSteven VandenbrandeG MaurinMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

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

Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

Pieter CnuddeKristof De WispelaereJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

Ruben DemuynckSven RoggeLouis VanduyfhuysJelle WiemeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields

Steven VandenbrandeToon VerstraelenJuan José Gutiérrez SevillanoMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

Chiara CaratelliJulianna HajekFrancisco G CirujanoMichel WaroquierFrancesc X Llabres i XamenaVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Reliably modeling the mechanical stability of rigid and flexible metal-organic frameworks

Sven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ACCOUNTS OF CHEMICAL RESEARCH

The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions

Steven VandenbrandeMichel WaroquierVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

The remarkable amphoteric nature of defective UiO-66 in catalytic reactions

Julianna HajekBart BuekenMichel WaroquierDirk De VosVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

Theoretical tool box for a better catalytic understanding

Michel WaroquierKristof De WispelaereJulianna HajekSven RoggeJeroen Van der MynsbruggeVeronique Van Speybroeck

Bookchapter in Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection

2016

Ab initio study of the trapping of polonium on noble metals

Kim RijpstraAndy Van Yperen-De DeyneEA MaugeriJ NeuhausenMichel WaroquierVeronique Van SpeybroeckStefaan Cottenier

A1 Journal Article in JOURNAL OF NUCLEAR MATERIALS

Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: a computational approach

Tuğba Furuncuoğlu ÖzaltinBerkehan KuraSaron CatakHannelore GoossensVeronique Van SpeybroeckMichel WaroquierViktorya Aviyente

A1 Journal Article in EUROPEAN POLYMER JOURNAL

Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Jelle WiemeLouis VanduyfhuysSven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Minimal basis iterative stockholder : atoms in molecules for force-field development

Toon VerstraelenSteven VandenbrandeFarnaz Heidar-ZadehLouis VanduyfhuysVeronique Van SpeybroeckMichel WaroquierPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K

Julianna HajekJeroen Van der MynsbruggeKristof De WispelaerePieter CnuddeLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion

Sven RoggeJelle WiemeLouis VanduyfhuysSteven VandenbrandeGuillaume MaurinToon VerstraelenMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

Matthias VandichelJulianna HajekAn GhyselsArthur De VosMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CRYSTENGCOMM

2015

A comparison of barostats for the mechanical characterization of metal-organic frameworks

Sven RoggeLouis VanduyfhuysAn GhyselsMichel WaroquierToon VerstraelenG MaurinVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects : a theoretical rationalization

Matthias VandichelJulianna HajekFrederik VermoorteleMichel WaroquierDirk E De VosVeronique Van Speybroeck

A1 Journal Article in CRYSTENGCOMM

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

Au@UiO-66 : a base free oxidation catalyst

Karen LeusP ConcepcionMatthias VandichelM MeledinaA GrirraneMaria Dolores Esquivel MerinoS TurnerDirk PoelmanMichel WaroquierVeronique Van Speybroeck et al.

A1 Journal Article in RSC ADVANCES

Au@UiO-66 : a base free oxidation catalyst

Karen LeusPatricia ConcepcionMaria MeledinaMatthias VandichelAbdessamad GrirraneMaria Dolores Esquivel MerinoStuart TurnerDirk PoelmanMichel WaroquierVeronique Van Speybroeck et al.

Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature

Andy Van Yperen-De DeyneKim RijpstraMichel WaroquierVeronique Van SpeybroeckStefaan Cottenier

A1 Journal Article in JOURNAL OF NUCLEAR MATERIALS

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

Elucidating the structural isomerism of fluorescent strigolactone analogue CISA-1

Hannelore GoossensThomas HeugebaertBusra DereliMelissa Van OvertveldtOzlem KarahanIlknur DoganMichel WaroquierVeronique Van SpeybroeckViktorya AviyenteSaron Catak et al.

A1 Journal Article in EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Thomas BogaertsLouis VanduyfhuysDanny VanpouckeJelle WiemeMichel WaroquierPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in CRYSTENGCOMM

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

Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework

Danny VanpouckeKurt LejaeghereVeronique Van SpeybroeckMichel WaroquierAn Ghysels

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks

Julianna HajekMatthias VandichelBen Van de VoordeBart BuekenDirk De VosMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Normal mode analysis of macromolecular systems with the mobile block Hessian method

An GhyselsVeronique Van SpeybroeckDimitri Van NeckBR BrooksMichel Waroquier

PPV polymerization through the Gilch route: diradical character of monomers

JD NikolicSebastian WoutersJ RomanovaA ShimizuB ChampagneT JunkersD VanderzandeDimitri Van NeckMichel WaroquierVeronique Van Speybroeck et al.

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes

Hannelore GoossensJohan WinneSebastian WoutersLaura HermosillaPierre De ClercqMichel WaroquierVeronique Van SpeybroeckSaron Catak

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input

Louis VanduyfhuysSteven VandenbrandeToon VerstraelenRochus SchmidMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

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

2014

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

Matthias VandichelSamuel MoorsFrederik VermoorteleMichel WaroquierVeronique Van Speybroeck

Au@UiO-66 : a base free oxidation catalyst

Karen LeusPatricia ConcepcionMaria MeledinaMatthias VandichelAbdessamad GrirraneStuart TurnerDirk PoelmanMichel WaroquierVeronique Van SpeybroeckGustaaf Van Tendeloo et al.

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

Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach

Matthias VandichelShyam Prosad BiswasKaren LeusJoachim PaierJoachim SauerToon VerstraelenPascal Van Der VoortMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMPLUSCHEM

Charge transfer in polarizable force fields: importance of the electronic kinetic energy

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

Critical analysis of the accuracy of models predicting or extracting liquid structure information

Marc Van HouteghemAn GhyselsToon VerstraelenWard PoelmansMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

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

Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study

E VerheyenLennart JoosC MartineauCJ DawsonC WeidenthalerW SchmidtR YuanE BreynaertVeronique Van SpeybroeckMichel Waroquier et al.

A1 Journal Article in MATERIALS HORIZONS

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

Pieterjan ValvekensMatthias VandichelMichel WaroquierVeronique Van SpeybroeckDirk De Vos

A1 Journal Article in JOURNAL OF CATALYSIS

Modeling aldol condensations in UiO-66 type materials

Julianna HajekMatthias VandichelFrederik VermoorteleMichel WaroquierDirk De VosVeronique Van Speybroeck

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

Danny VanpouckeJan JaekenStijn De BaerdemackerKurt LejaeghereAn GhyselsMichel WaroquierVeronique Van Speybroeck

Nucleophile-dependent regio- and stereoselective ring opening of 1-azoniabicyclo[3.1.0]hexane tosylate

Mi-Kyung JiDietmar HertsenDoo-Ha YoonHeesung EumHannelore GoossensMichel WaroquierVeronique Van SpeybroeckMatthias D'hoogheNorbert De KimpeHyun-Joon Ha

A1 Journal Article in CHEMISTRY-AN ASIAN JOURNAL

Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis

Lennart JoosIvo AW FilotStefaan CottenierEmiel JM HensenMichel WaroquierVeronique Van SpeybroeckRutger A van Santen

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Reactivity of aziridinium salts in different solvents unraveled by a combined theoretical and experimental approach

Hannelore GoossensDietmar HertsenKaren MolletSaron CatakMatthias D'hoogheFrank De ProftPaul GeerlingsNorbert De KimpeMichel WaroquierVeronique Van Speybroeck

Bookchapter in Structure, bonding and reactivity of heterocyclic compounds

Solved?: the reductive radiation chemistry of alanine

Ewald PauwelsHendrik De CoomanMichel WaroquierEli O HoleEinar Sagstuen

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Nicola PiensKaren MolletHannelore GoossensSaron CatakMichel WaroquierKarl W. TörnroosVeronique Van SpeybroeckNorbert De KimpeMatthias D'hooghe

Vanadium metal-organic frameworks : structures and applications

Pascal Van Der VoortKaren LeusYing-Ya LiuMatthias VandichelVeronique Van SpeybroeckMichel WaroquierShyam Prosad Biswas

A1 Journal Article in NEW JOURNAL OF CHEMISTRY

2013

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

Louis VanduyfhuysToon VerstraelenDanny VanpouckeMichel WaroquierVeronique Van Speybroeck

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

Toon VerstraelenPW AyersVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

ACKS2: atom-condensed Kohn Sham DFT approximated to second order

Toon VerstraelenVeronique Van SpeybroeckMichel WaroquierPaul W Ayers

Accurate prediction of ¹H chemical shifts in interstrand cross-linked DNA

Ewald PauwelsDiederica ClaeysJosé MartinsMichel WaroquierGiuseppe BifulcoVeronique Van SpeybroeckAnnemieke Madder

A1 Journal Article in RSC ADVANCES

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

Computational rationalization of the ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams

Hannelore GoossensSaron CatakKaren MolletNicola PiensMatthias D'hoogheNorbert De KimpeMichel WaroquierVeronique Van Speybroeck

Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆

Kim RijpstraStefaan CottenierMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CRYSTENGCOMM

DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV

Jelena DurdevicSaron CatakA ShimizuB ChampagneT JunkersD VanderzandeMichel WaroquierVeronique Van Speybroeck

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

Thomas BogaertsMatthias VandichelYing-Ya LiuMichel WaroquierVeronique Van SpeybroeckPascal Van Der Voort

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

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

Hendrik De CoomanJoke KeysabylJevgenij KusakovskijAndy Van Yperen-De DeyneMichel WaroquierFreddy CallensHenk Vrielinck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

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

Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties

Danny VanpouckeShyam Prosad BiswasToon VerstraelenMatthias VandichelSarah CouckKaren LeusYing-Ya LiuMichel WaroquierVeronique Van SpeybroeckJoeri Denayer et al.

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

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

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

Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization

Matthias VandichelFrederik VermoorteleStijn CottenieDirk E De VosMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

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

Modelling the effect of linker substituents on reactions in MOFs

Matthias VandichelMichel WaroquierVeronique Van Speybroeck

Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5

Samuel MoorsKristof De WispelaereJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

Molecular dynamics simulations as a tool for understanding zeolite nanogrowth and liquid structure

Marc Van HouteghemVeronique Van SpeybroeckMichel Waroquier

New V-IV-based metal-organic framework having framework flexibility and high CO₂ adsorption capacity

Ying-Ya LiuSarah CouckMatthias VandichelMaciej GrzywaKaren LeusShyam Prosad BiswasDirk VollmerJorge GasconFreek KapteijnJoeri FM Denayer et al.

A1 Journal Article in INORGANIC CHEMISTRY

New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3) : synthesis, characterization, and CO2 adsorption properties

Shyam Prosad BiswasDanny VanpouckeToon VerstraelenMatthias VandichelSarah CouckKaren LeusYing-Ya LiuMichel WaroquierVeronique Van SpeybroeckJoeri FM Denayer et al.

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53

An GhyselsLouis VanduyfhuysMatthias VandichelMichel WaroquierVeronique Van SpeybroeckBerend Smit

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid

Isa DegirmenciTugba Furuncuoglu OzaltinOzlem KarahanVeronique Van SpeybroeckMichel WaroquierViktorya Aviyente

A1 Journal Article in JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY

Room temperature radiation products in trehalose single crystals : EMR and DFT analysis

Hendrik De CoomanMihaela Adeluta TarpanHenk VrielinckMichel WaroquierFreddy Callens

A1 Journal Article in RADIATION RESEARCH

Synthesis modulation as a tool to increase the catalytic activity of metal-organic frameworks: the unique case of UiO-66(Zr)

F VermoorteleB BuekenG Le BarsB Van de VoordeM VandichelK HouthoofdA VimontM DaturiMichel WaroquierVeronique Van Speybroeck et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Karen MolletHannelore GoossensNicola PiensSaron CatakMichel WaroquierKarl W TornroosVeronique Van SpeybroeckMatthias D'hoogheNorbert De Kimpe

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

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

Nicola PiensKaren MolletHannelore GoossensSaron CatakMichel WaroquierKarl W. TörnroosVeronique Van SpeybroeckNorbert De KimpeMatthias D'hooghe

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

Kristof De WispelaereKaren HemelsoetSamuel MoorsJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

Theoretical thermochemistry of Po interacting with LBE and filter materials

Kim RijpstraAndy Van Yperen-De DeyneMichel WaroquierStefaan CottenierVeronique 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

trans effect and trans influence: importance of metal mediated ligand-ligand repulsion

Balazs PinterVeronique Van SpeybroeckMichel WaroquierPaul GeerlingsFrank De Proft

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Ying-Ya LiuSarah CouckMatthias VandichelMaciej GrzywaKaren LeusShyam Prosad BiswasDirk VolkmerJorge GasconFreek KapteijnJoeri FM Denayer et al.

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

Toon VerstraelenPW AyersVeronique Van SpeybroeckMichel Waroquier

Ab initio parameterized force field for the metal-organic framework MIL-53(Al)

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

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

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

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

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

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

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

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

Jan JaekenA RivoldiniT Van HoolstVeronique Van SpeybroeckMichel WaroquierStefaan Cottenier

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

Andy Van Yperen-De DeyneEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

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

Ewald PauwelsSamuel MoorsJan FélixSavvas SavvidesMichel WaroquierVeronique Van SpeybroeckSaron Catak

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

Marc Van HouteghemToon VerstraelenAn GhyselsLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Assessment of atomic charge models for gas-phase computations on polypeptides

Toon VerstraelenEwald PauwelsFrank De ProftVeronique Van SpeybroeckPaul GeerlingsMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Bond dissociation & electronegativity equalization

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

Bridging the gap between experiment and theory with first-principles chemical kinetics: unraveling reaction pathways within metal-organic frameworks and zeolites

Matthias VandichelVeronique Van SpeybroeckMichel Waroquier

Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models

Toon VerstraelenSergey V SukhomlinovVeronique Van SpeybroeckMichel WaroquierKonstantin S Smirnov

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

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

Kristof De WispelaereKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Computational study on the formation of N-spiro bis-Aziridinium ions and their Nucleophile-induced ring opening reactions

Dietmar HertsenSaron CatakMichel WaroquierMatthias D'hoogheNorbert De KimpeVeronique Van Speybroeck

DFT calculations on aziridines within the supermolecule approach

Hannelore GoossensSaron CatakSonja StankovićMatthias D'hoogheNorbert De KimpeMichel WaroquierVeronique Van Speybroeck

Design of zeolite by inverse sigma transformation

Elke VerheyenLennart JoosKristof Van HavenberghEric BreynaertNatalia KasianElena GobechiyaKristof HouthoofdCharlotte MartineauManjel HintersteinFrancis Taulelle et al.

A1 Journal Article in NATURE MATERIALS

Diastereoselective Aldol reaction of Zincated 3-Chloro-3-methyl-1-azaallylic anions as key step in the synthesis of 1,2,3,4-Tetrasubstituted 3-Chloroazetidines

Sven MangelinckxBart De SterckFilip ColpaertSaron CatakJan JacobsStijn RooryckMichel WaroquierVeronique Van SpeybroeckNorbert De Kimpe

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

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

Lennart JoosIAW FilotMichel WaroquierStefaan CottenierVeronique Van SpeybroeckRA van Santen

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

Saron CatakJan FélixVeronique Van SpeybroeckMichel WaroquierEwald Pauwels

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

Electronic effects of linker substitution on Lewis acid catalysis with metal-organic frameworks

Frederik VermoorteleMatthias VandichelBen Van de VoordeRob AmelootMichel WaroquierVeronique Van SpeybroeckDirk E De Vos

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Frederik VermoorteleBen Van de VoordeBart BuekenRob AmelootDirk De VosMatthias VandichelMichel WaroquierVeronique Van Speybroeck

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

Louis VanduyfhuysToon VerstraelenMatthias VandichelAn GhyselsMichel WaroquierVeronique Van Speybroeck

Finding candidate materials for the first wall of fusion reactors by an inverse strategy

Kurt LejaeghereStefaan CottenierMichel WaroquierVeronique Van Speybroeck

Free energy profile of 'breathing' flexible porous frameworks

An GhyselsVeronique Van SpeybroeckMichel WaroquierBerend Smit

Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: a computational approach to the propagation kinetics

Berna DoganSaron CatakVeronique Van SpeybroeckMichel WaroquierViktorya Aviyente

A1 Journal Article in POLYMER

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

An GhyselsMatthias VandichelToon VerstraelenMonique A van der VeenDirk E De VosMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

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

Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach

Andy Van Yperen-De DeyneEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

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

Jeroen Van der MynsbruggeJeroen De RidderMichel WaroquierVeronique Van Speybroeck

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

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

Matthias VandichelKaren LeusPascal Van Der VoortMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Mechanistic investigation of the enantioselective titaniumtartrate catalyst

Thomas BogaertsMatthias VandichelMichel WaroquierPascal Van Der VoortVeronique Van Speybroeck

Modeling Lewis acid catalyzed reactions in MOFs : how to solve the challenges?

Matthias VandichelFrederik VermoorteleDirk De VosMichel WaroquierVeronique Van Speybroeck

Molecular modeling of the enantioselective titaniumtartrate catalyst

Thomas BogaertsMatthias VandichelMichel WaroquierPascal Van Der VoortVeronique Van Speybroeck

Pragmatic band gap calculations as a 'sieve' for experimental tabulations

Daria M. TomeckaStefaan CottenierVeronique Van SpeybroeckMichel Waroquier

Radiation products at 77 K in trehalose single crystals: EMR and DFT analysis

Mihaela Adeluta TarpanHendrik De CoomanEli Olaug HoleMichel WaroquierFreddy Callens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Regioselectivity in the ring opening of non-activated aziridines

Sonja StankovićMatthias D'hoogheSaron CatakHeesung EumMichel WaroquierVeronique Van SpeybroeckNorbert De KimpeHyun-Joon Ha

A1 Journal Article in CHEMICAL SOCIETY REVIEWS

Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations

Matthias VandichelF VermoorteleStijn CottenieD De VosMichel WaroquierVeronique Van Speybroeck

Selectivity prediction: making the comparison between extended cluster and periodic calculations

Matthias VandichelFrederik VermoorteleStijn CottenieDirk De VosMichel WaroquierVeronique Van Speybroeck

Solvent-catalyzed ring-chain-ring tautomerization in axially chiral compounds

Asli YildirimFFethiye Aylin Sungur KonuklarSaron CatakVeronique Van SpeybroeckMichel WaroquierIlknur DoganViktorya Aviyente

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized Aziridines and Azetidines

Sonja StankovićHannelore GoossensSaron CatakMeniz TezcanMichel WaroquierVeronique Van SpeybroeckMatthias D'hoogheNorbert De Kimpe

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik VanfleterenDimitri Van NeckPatrick BultinckPaul W AyersMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Structural trends and band gaps within the Al-Zn-O system

Kim RijpstraStefaan CottenierMichel WaroquierVeronique Van Speybroeck

Synthesis, characterization and sorption properties of NH₂-MIL-47

Karen LeusSarah CouckMatthias VandichelGauthier VanhaelewynYing-Ya LiuGuy MarinIsabel Van DriesscheDiederik DeplaMichel WaroquierVeronique Van Speybroeck et al.

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Karen LeusS CouckThomas BogaertsMatthias VandichelYing-Ya LiuMichel WaroquierVeronique Van SpeybroeckJFM DenayerPascal Van Der Voort

The conformational sensitivity of iterative stockholder partitioning schemes

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

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

Karen LeusMatthias VandichelYing-Ya LiuIlke MuylaertJan MusschootSteven PylHenk VrielinckFreddy CallensGuy MarinChristophe Detavernier et al.

A1 Journal Article in JOURNAL OF CATALYSIS

Theorethical thermochemistry of Po interacting with LBE and filter materials

Kim RijpstraAndy Van Yperen-De DeyneMichel WaroquierStefaan CottenierVeronique Van Speybroeck

Thermodynamics of 'breathing' of metal-organic frameworks: free energy model for adsorption induced transitions

An GhyselsVeronique Van SpeybroeckMichel Waroquier

Trans effect: withdrawing electrons from the reactive region

Balazs PinterVeronique Van SpeybroeckMichel WaroquierPaul GeerlingsFrank De Proft

Using density functional theory for estimating force field parameters

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Valence force fields for microporous materials

Toon VerstraelenLouis VanduyfhuysVeronique Van SpeybroeckMichel Waroquier

2011

A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47

Karen LeusYing-Ya LiuMatthias VandichelIlke MuylaertGuy MarinMichel WaroquierVeronique Van SpeybroeckPascal Van Der Voort

A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47

Karen LeusMatthias VandichelYing-Ya LiuGuy MarinMichel WaroquierVeronique Van SpeybroeckPascal Van Der Voort

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

Advanced normal mode analysis for multi-scale modeling

An GhyselsBenjamin T MillerMichel WaroquierBernard R Brooks

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

Kurt LejaeghereStefaan CottenierSerge ClaessensMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in PHYSICAL REVIEW B

Assessment of periodic and cluster-in-vacuo models for first principles calculation of EPR parameters of paramagnetic defects in crystals: Rh2+ defects in NaCl as case study

Nuriya SakhabutdinovaAndy Van Yperen-De DeyneEwald PauwelsVeronique Van SpeybroeckHenk VrielinckFreddy CallensMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Atomic velocity projection method: a new analysis method for vibrational spectra in terms of internal coordinates for a better understanding of zeolite nanogrowth

Marc Van HouteghemToon VerstraelenDimitri Van NeckChristine KirschhockJohan A MartensMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Catalytic and molecular separation properties of Zeogrids and Zeotiles

Johan A MartenJoris ThybautJoeri FM DenayerSreeprasanth Pulinthanathu SreeAlexander AertsMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierAnita BuekenhoudtIvo Vankelecom et al.

A1 Journal Article in CATALYSIS TODAY

Cluster or periodic, static or dynamic: the challenge of calculating the g tensor of the solid-state glycine radical

Ewald PauwelsJames AsherMartin KauppMichel Waroquier

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Competitive pathways for peptide deamidation

Saron CatakBart De SterckRE BuloMichel 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

Controlling the tacticity in the polymerization of N-isopropylacrylamide: a computational study

TA Furuncuoğlu ÖzaltinI DeğirmenciV AviyenteC AtilganBart De SterckVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in POLYMER

Crystal structure prediction for iron as inner core material in heavy terrestrial planets

Stefaan CottenierMatt IJ ProbertTim Van HoolstVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in EARTH AND PLANETARY SCIENCE LETTERS

DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV

Saron CatakLaura HermosillaBenoit ChampagneDirk VanderzandeMichel WaroquierVeronique Van Speybroeck

Deamidation of peptides: succinimide hydrolysis pathways

Saron CatakBart De SterckRE BuloMichel WaroquierVeronique Van Speybroeck

Effect of linker substituents on the epoxidation performance of V-MIL-47

Matthias VandichelKaren LeusYing-Ya LiuMichel WaroquierPascal Van Der VoortVeronique Van Speybroeck

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

Efficient calculation of QM/MM frequencies with the mobile block hessian

An GhyselsH Lee III WoodcockJoseph D LarkinBenjamin T MillerYihan ShaoJing KongDimitri Van NeckVeronique Van SpeybroeckMichel WaroquierBernard R Brooks

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

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

H DixitN TandonStefaan CottenierR SanizD LamoenB PartoensVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in NEW JOURNAL OF PHYSICS

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

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

Diederik VanfleterenDieter GhillemijnDimitri Van NeckPatrick BultinckMichel WaroquierPaul W Ayers

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

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

First principle study on the kinetics of zeolite-catalyzed methylation reactions

Jeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5

David LesthaegheJeroen Van der MynsbruggeMatthias VandichelMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

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

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

Mihaela Adeluta TarpanHendrik De CoomanEinar SagstuenMichel WaroquierFreddy Callens

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Introducing BSSE as an extra energy term in molecular dynamics

Marc Van HouteghemAn GhyselsToon VerstraelenVeronique Van SpeybroeckMichel WaroquierChristine KirschhockJohan Martens

Investigation of confinement effects on zeolite-catalyzed methylation reactions

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

Kinetic study of methylation reactions in zeolites

Jeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

Modeling Lewis catalyzed reactions in Metal Organic Frameworks

Matthias VandichelStijn CottenieFrederik VermoorteleDirk De VosMichel WaroquierVeronique Van Speybroeck

Modeling ring-chain-ring tautomerization of N-(o-aryl)-4-hydroxy-2-oxazolidinone derivatives

A YıldırımSaron CatakVeronique Van SpeybroeckMichel WaroquierI DoğanV Aviyente

Modelling citronellal cyclization in Cu3(BTC)2

Stijn CottenieMatthias VandichelFrederik VermoorteleDirk De VosMichel WaroquierVeronique Van Speybroeck

Molecular modeling of enantioselective catalysis in chiral MOFs

Thomas BogaertsMatthias VandichelMichel WaroquierPascal Van Der VoortVeronique Van Speybroeck

Molecular modeling of enantioselective catalysis in chiral MOFs

Thomas BogaertsMatthias VandichelMichel WaroquierPascal Van Der VoortVeronique Van Speybroeck

Monte Carlo simulations to understand 'breathing' phenomenon of metal organic frameworks

An GhyselsVeronique Van SpeybroeckMichel WaroquierB Smit

Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies

Bart De MoorAn GhyselsMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Peptide deamidation : effect of neighboring residues

Saron CatakJan FélixSavvas SavvidesVeronique Van SpeybroeckMichel WaroquierEwald Pauwels

Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study

Hannelore GoossensKarel VervischSaron CatakSonja StankovićMatthias D'hoogheFrank De ProftPaul GeerlingsNorbert De KimpeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Reactivity of three-membered heterocyclic rings with respect to sodium methoxide

Hannelore GoossensSaron CatakFrank De ProftPaul GeerlingsMichel WaroquierVeronique Van Speybroeck

Scope and mechanism of the (4+3) cycloaddition reaction of furfuryl cations

Johan WinneSaron CatakMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selective transformation of 2-halomethyl-2-methylaziridines to functionalized aziridines and azetidines

Sonja StankovićMatthias D'hoogheSaron CatakHannelore GoossensMichel WaroquierVeronique Van SpeybroeckKourosch Abbaspour TehraniNorbert De Kimpe

Si-29 NMR and UV-raman investigation of initial oligomerization reaction pathways in acid-catalyzed silica sol-gel chemistry

Anouschka DeplaDavid LesthaegheTitus S van ErpAlexander AertsKristof HouthoofdFengtao T FanCan LiVeronique Van SpeybroeckMichel WaroquierChristine EA Kirschhock et al.

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

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

Karen MolletSaron CatakMichel WaroquierVeronique Van SpeybroeckMatthias D'hoogheNorbert De Kimpe

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Structure prediction in the Zn-Al-O phase diagram

Kim RijpstraStefaan CottenierMichel WaroquierVeronique Van Speybroeck

Synthesis of 3-methoxyazetidines via an aziridine to azetidine rearrangement and theoretical rationalization of the reaction mechanism

Sonja StankovićSaron CatakMatthias D'hoogheHannelore GoossensKourosch Abbaspour TehraniPieter BogaertMichel WaroquierVeronique Van SpeybroeckNorbert De Kimpe

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

The significance of parameters in charge equilibration models

Toon VerstraelenPatrick BultinckVeronique Van SpeybroeckPW AyersDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

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

UV-Raman and 29Si NMR spectroscopy investigation of the nature of silicate oligomers formed by acid catalyzed hydrolysis and polycondensation of tetramethylorthosilicate

Anouschka DeplaElke VerheyenAn VeyfeykenMarc Van HouteghemKristof HouthoofdVeronique Van SpeybroeckMichel WaroquierChristine EA KirschhockJohan A Martens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Understanding framework flexibility by Monte Carlo simulation

An GhyselsVeronique Van SpeybroeckMichel WaroquierBerend Smit

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

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

Matthias VandichelDavid LesthaegheJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

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

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

Diederik VanfleterenDimitri Van NeckPatrick BultinckPW AyersMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Comparative study of various normal mode analysis techniques based on partial Hessians

An GhyselsVeronique Van SpeybroeckEwald PauwelsSaron CatakBernard R BrooksDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm

Diederica ClaeysToon VerstraelenEwald PauwelsChristian StevensMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Crystalline Fe under TPa pressures: simple or complex?

Stefaan CottenierMatt ProbertVeronique Van SpeybroeckMichel Waroquier

DFT-based elucidation of asparagine deamidation in peptides

Saron CatakBart De SterckGerald MonardManuel F Ruiz-LópezViktorya AviyenteMichel WaroquierVeronique Van Speybroeck

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

Veronique Van SpeybroeckLouis VanduyfhuysToon VerstraelenMatthias VandichelJeroen Van der MynsbruggeMichel Waroquier

Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics

Louis VanduyfhuysToon VerstraelenMatthias VandichelJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

Direct-effect radiation chemistry of solid-state carbohydrates using EMR and DFT

Hendrik De CoomanMihaela Adeluta TarpanEwald PauwelsHenk VrielinckE SagstuenMichel WaroquierFreddy Callens

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian

An GhyselsH Lee WoodcockYihan ShaoBernard R BrooksDimitri Van NeckVeronique Van SpeybroeckMichel Waroquier

Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates

Diederica ClaeysChristian StevensBart RomanPieter Van de CaveyeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ORGANIC & BIOMOLECULAR CHEMISTRY

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

Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik VanfleterenDimitri Van NeckPatrick BultinckPaul W AyersMichel Waroquier

How does alkene epoxidation with TBHP occur in MIL-47?

Matthias VandichelKaren LeusIlke MuylaertPascal Van Der VoortMichel WaroquierVeronique Van Speybroeck

Hydrogen radical additions to unsaturated hydrocarbons and the reverse β-scission reactions: modeling of activation energies and pre-exponential factors

Maarten SabbeMarie-Françoise ReyniersMichel WaroquierGuy Marin

A1 Journal Article in CHEMPHYSCHEM

Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study

Ewald PauwelsReinout DeclerckToon VerstraelenBart De SterckCWM KayVeronique Van SpeybroeckMichel Waroquier

Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study

Ewald PauwelsReinout DeclerckToon VerstraelenBart De SterckChristopher WM KayVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

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

Matthias VandichelJeroen Van der MynsbruggeToon VerstraelenMichael MaesLuc AlaertsDirk De VosMichel WaroquierVeronique Van Speybroeck

Intramolecular pi-pi stacking interactions in 2-substituted N,N-dibenzylaziridinium ions and their regioselectivity in nucleophilic ring-opening reactions

Saron CatakMatthias D'hoogheNorbert De KimpeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Kinetic and mechanistic study on p-quinodimethane formation in the sulfinyl precursor route for the polymerization of poly(p-phenylenevinylene) (PPV)

Laura HermosillaSaron CatakVeronique Van SpeybroeckMichel WaroquierJoke VandenberghFilip MotmansPeter AdriaensensLaurence LutsenThomas CleijDirk Vanderzande

A1 Journal Article in MACROMOLECULES

Modeling citronellal cyclization in Cu3BTC2 and UiO-66

Matthias VandichelStijn CottenieFrederik VermoorteleDirk De VosMichel WaroquierVeronique Van Speybroeck

Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions

Maarten SabbeAäron VandeputteMarie-Françoise ReyniersMichel WaroquierGuy Marin

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates

Diederica ClaeysChristian StevensVeronique Van SpeybroeckMichel Waroquier

On the identity of the radiation-induced stable alanine radical

Ewald PauwelsHendrik De CoomanMichel WaroquierEli O HoleEinar Sagstuen

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Oxidation and reduction products of X irradiation at 10 K in sucrose single crystals: radical identification by EPR, ENDOR, and DFT

Hendrik De CoomanEwald PauwelsHenk VrielinckEinar SagstuenMichel WaroquierFreddy Callens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Partitioning of the molecular density matrix over atoms and bonds

Diederik VanfleterenDimitri Van NeckPatrick BultinckPaul W AyersMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

QM Metadynamics study on peptide deamidation

Saron CatakBart De SterckRosa E BuloMichel WaroquierVeronique Van Speybroeck

QM metadynamics study on asparagine deamidation in proteins

Saron CatakBart De SterckMichel WaroquierVeronique Van Speybroeck

Solvent effects in chemical, biochemical and polymerization reactions, studied with static and dynamic molecular modeling techniques

Bart De SterckVeronique Van SpeybroeckMichel Waroquier

Solvent effects on free radical polymerization reactions: the influence of water on the propagation rate of acrylamide and methacrylamide

Bart De SterckRoel VaneerdewegFilip Du PrezMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in MACROMOLECULES

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

Milos BudesinskyIvana CisarovaJaroslav PodlahaFrans BorremansJosé MartinsMichel WaroquierEwald Pauwels

A1 Journal Article in ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Systematic study of halide-induced ring opening of 2-substituted aziridinium salts and theoretical rationalization of the reaction pathways

Matthias D'hoogheSaron CatakSonja StankovićMichel WaroquierYongeun KimHyun-Joon HaVeronique Van SpeybroeckNorbert De Kimpe

A1 Journal Article in EUROPEAN 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

The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene

Karen LeusIlke MuylaertMatthias VandichelGuy MarinMichel WaroquierVeronique Van SpeybroeckPascal Van Der Voort

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

Toon VerstraelenVeronique Van SpeybroeckMichel Waroquier

The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation

Karen LeusIlke MuylaertMatthias VandichelGuy MarinMichel WaroquierVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in CHEMICAL COMMUNICATIONS

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

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

Theoretical study of adsorption complexes in H-ZSM-5

Jeroen Van der MynsbruggeKaren HemelsoetMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Theoretical validation of a fully functional route to both ethene and propene formation for methanol-to-olefin conversion in H-ZSM-5

Jeroen Van der MynsbruggeDavid LesthaegheMatthias VandichelVeronique Van SpeybroeckMichel Waroquier

Which role do excited states play in radiation damage to organic solid-state compounds?

Hendrik De CoomanSiv G. AalbergsjøEwald PauwelsE. SagstuenE.O. HoleFreddy CallensMichel Waroquier

2009

A combined EMR and DFT study of radiation-induced defects in sucrose and glucose 1-phosphate

Hendrik De CoomanFreddy CallensMichel Waroquier

A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions

Bart De SterckVeronique Van SpeybroeckSven MangelinckxGuido VerniestNorbert De KimpeMichel Waroquier

A1 Journal Article in Journal of Physical Chemistry A

Cleavage of the Oxanorbornene Oxygen Bridge with Lewis Acids: Computation and Experiment

Diederica ClaeysK. MoonenBart RomanPieter Van de CaveyeVeronique Van SpeybroeckMichel WaroquierChristian Stevens

Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals

Mihaela Adeluta TarpanHendrik De CoomanEwald PauwelsMichel WaroquierE. SagstuenFreddy Callens

DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices

Nuriya SakhabutdinovaEwald PauwelsHenk VrielinckFreddy CallensMichel Waroquier

DFT study on the propagation kinetics of free-radical polymerization of alpha–substituted acrylates

Isa DeğirmenciViktorya AviyenteVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in MACROMOLECULES

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

Karen HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

Development of an Accurate and Efficient Method for Normal Mode Analysis in Extended Molecular Systems: the Mobile Block Hessian Method

An GhyselsMichel Waroquier

ENDOR and HYSCORE Analysis and DFT-Assisted Identification of the Third Major Stable Radical in Sucrose Single Crystals X-Irradiated at Room Temperature

Hendrik De CoomanEwald PauwelsHenk VrielinckEinar SagstuenSabine Van DoorslaerFreddy CallensMichel Waroquier

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elucidation of radiation-induced processes using DFT calculations

Ewald PauwelsE SagstuenEO HoleMichel Waroquier

Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations

Bart De SterckSaron CatakMichel WaroquierVeronique Van Speybroeck

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

Karen HemelsoetArno NolletDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments

Reinout DeclerckBart De SterckToon VerstraelenGuido VerniestSven MangelinckxJan JacobsNorbert De KimpeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in Chemistry - A European Journal

Magnetic linear response properties calculations with Gaussian and augmented-plane-wave method

Valery WeberMarcella IannuzziSamuele GianiJuerg HutterReinout DeclerckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules

An GhyselsVeronique Van SpeybroeckEwald PauwelsDimitri Van NeckBernard R. BrooksMichel Waroquier

A1 Journal Article in Journal of Chemical Theory and Computation

Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters

Hendrik De CoomanEwald PauwelsHenk VrielinckE. SagstuenFreddy CallensMichel Waroquier

Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials

Toon VerstraelenVeronique Van SpeybroeckMichel Waroquier

Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis

Toon VerstraelenBartomiej M SzyjaDavid LesthaegheReinout DeclerckVeronique Van SpeybroeckMichel WaroquierAntonius PJ JansenAlexander AertsLana RA FollensJohan A Martens et al.

A1 Journal Article in TOPICS IN CATALYSIS

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

Arno NolletKaren HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

Normal mode analysis of macromolecular systems with the Mobile Block Hessian method

An GhyselsVeronique Van SpeybroeckDimitri Van NeckBernard R. R. BrooksMichel Waroquier

Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method

An GhyselsLee H. WoodcockYihan ShaoBernard R. BrooksVeronique Van SpeybroeckDimitri Van NeckMichel Waroquier

Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach

An GhyselsDimitri Van NeckBernard R. BrooksVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions : bromide versus hydride

Sae Young YunSaron CatakWon Koo LeeMatthias D'hoogheNorbert De KimpeVeronique Van SpeybroeckMichel WaroquierYongeun KimHyun-Joon Ha

A1 Journal Article in CHEMICAL COMMUNICATIONS

QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins

Saron CatakBart De SterckEwald PauwelsGerald MonardManuel F. Ruiz-LopezViktorya AviyenteMichel WaroquierVeronique Van Speybroeck

Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results

Hendrik De CoomanEwald PauwelsHenk VrielinckE. SagstuenMichel WaroquierFreddy Callens

Resonance stabilization during the group additive modeling of the kinetics of hydrogen abstraction from hydrocarbons

Maarten SabbeAäron VandeputteMarie-Françoise ReyniersMichel WaroquierGuy Marin

Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride)

Freija De VleeschouwerAlejandro Toro-LabbéSoledad Gutiérrez-OlivaVeronique Van SpeybroeckMichel WaroquierPaul GeerlingsFrank De Proft

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

The adsorption behavior of xylene isomers in MIL-47 from a theoretical perspective

Matthias VandichelVeronique Van SpeybroeckLuc AlaertsDirk De VosMichel 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

The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison

Toon VerstraelenVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in Journal of Chemical Physics

Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

Theoretical insights on methylbenzene side-chain growth in ZSM-5 zeolites for methanol-to-olefin conversion

David LesthaegheAnnelies HorréMichel WaroquierGuy MarinVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5

Jeroen Van der MynsbruggeDavid LesthaegheMatthias VandichelVeronique Van SpeybroeckMichel Waroquier

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

Hendrik De CoomanHenk VrielinckEwald PauwelsE. SagstuenMichel WaroquierFreddy Callens

2008

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

Karen HemelsoetVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMPHYSCHEM

A combined experimental and theoretical investigation of the stereoselectivity in the synthesis of azahetrocyclic phosphonates

Diederica ClaeysKristof MoonenBart RomanVeronique Van SpeybroeckMichel WaroquierChristian Stevens

A complete catalytic cycle for supramolecular methanol-to-olefins conversion by linking theory with experiment

DM MCCANNDavid LesthaeghePW KLETNIEKSDR GUENTHERMJ HAYMANVeronique Van SpeybroeckMichel WaroquierJF HAW

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab initio evaluation of metalated 3-halo-1-azaallylic anions as synthetic building blocks

Bart De SterckVeronique Van SpeybroeckGuido VerniestSven MangelinckxNorbert De KimpeMichel Waroquier

An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities

Freija De VleeschouwerVeronique Van SpeybroeckMichel WaroquierP GEERLINGSF DE PROFT

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

An efficient approach for the calculation of frequencies in macromolecules

An GhyselsVeronique Van SpeybroeckDimitri Van NeckBernard R. BrooksMichel Waroquier

Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals

Karen HemelsoetVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach

An GhyselsVeronique Van SpeybroeckToon VerstraelenDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors

Maarten SabbeMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

A1 Journal Article in CHEMPHYSCHEM

Combined electron magnetic resonance and density functional theory study of 10 K x-irradiated beta-D-Fructose single crystals

Mihaela Adeluta TarpanE SAGSTUENEwald PauwelsHenk VrielinckMichel WaroquierFreddy Callens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations

Reinout DeclerckMichel Waroquier

Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study

Ewald PauwelsToon VerstraelenMichel Waroquier

A1 Journal Article in SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations

Ewald PauwelsReinout DeclerckVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in RADIATION RESEARCH

Experimental and computational study of the conrotatory ring opening of various 3-chloro-2-azetines

Sven MangelinckxVeronique Van SpeybroeckPeter VansteenkisteMichel WaroquierNorbert De Kimpe

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals

Maarten SabbeF DE VLEESCHOUWERMarie-Françoise ReyniersMichel WaroquierGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Formation mechanisms for new zeolite materials from a molecular modeling perspective

Veronique Van SpeybroeckToon VerstraelenPeter VansteenkisteDavid LesthaegheAlexander AertsChristine E.A. KirschhockJohan A. MartensMichel Waroquier

Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters

Hendrik De CoomanEwald PauwelsHenk VrielinckE SAGSTUENFreddy CallensMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

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

Hendrik De CoomanEwald PauwelsHenk VrielinckFreddy CallensMichel Waroquier

MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations

Toon VerstraelenMarc Van HouteghemVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth

David LesthaeghePeter VansteenkisteToon VerstraelenAn GhyselsCEA KIRSCHHOCKJA MARTENSVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Molecular environment and temperature dependence of hyperfine interactions in sugar crystal radicals from first principles

Reinout DeclerckEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Normal modes in partially optimized molecular systems: the Mobile Block Hessian (MBH) approach

An GhyselsVeronique Van SpeybroeckDimitri Van NeckBernard R. BrooksMichel Waroquier

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

An GhyselsVeronique Van SpeybroeckBernard R. BrooksMichel Waroquier

Radiation-Induced Radicals in Glucose-1-phosphate. I. Electron Paramagnetic Resonance and Electron Nuclear Double Resonance Analysis of in situ X-Irradiated Single Crystals at 77 K

Hendrik De CoomanGauthier VanhaelewynEwald PauwelsE SAGSTUENMichel WaroquierFreddy Callens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms

Ewald PauwelsHendrik De CoomanGauthier VanhaelewynE SAGSTUENFreddy CallensMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Radiation-induced defects in sucrose single crystals, revisited: a combined electron magnetic resonance and density functional theory study

Hendrik De CoomanEwald PauwelsHenk VrielinckAnna DimitrovaN YordanovE SagstuenMichel WaroquierFreddy Callens

A1 Journal Article in SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study

Hendrik De CoomanEwald PauwelsHenk VrielinckE. SagstuenMichel WaroquierFreddy Callens

Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

Schonland ambiguity in the electron nuclear double resonance analysis of hyperfine interactions: Principles and practice

Henk VrielinckHendrik De CoomanMihaela Adeluta TarpanE SAGSTUENMichel WaroquierF CALLERS

A1 Journal Article in JOURNAL OF MAGNETIC RESONANCE

Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting

Sebastien MalengreauxDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

Synthesis of tricyclic phosphonopyrrolidines via IMDAF: Experimental and theoretical investigation of the observed stereoselectivity

Diederica ClaeysK MoonenBart RomanVN NEMYKINVV ZHDANKINMichel WaroquierVeronique Van SpeybroeckChristian Stevens

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: Vibrational analysis and comparison with EPR experiments

Ewald PauwelsToon VerstraelenHendrik De CoomanVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical investigation of silica nanoparticles in zeolite aggregation

Emmanuel NazigaDavid LesthaeghePeter VansteenkisteToon VerstraelenVeronique Van SpeybroeckMichel Waroquier

Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites

Matthias VandichelDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

Use of ring-closing metathesis to form trans-fused macrocyclic bis(hydantoins): synthesis and theory

Diederica ClaeysNicolai DieltiensChristian StevensVeronique Van SpeybroeckMichel Waroquier

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

ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks

Toon VerstraelenVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

2007

Ab initio study of free-radical polymerization: Defect structures in poly(vinyl chloride)

Karen Van CauterBJ VAN DEN BOSSCHEVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in MACROMOLECULES

Ab initio study of poly(vinyl chloride) propagation kinetics: Head-to-head versus head-to-tail additions

Karen Van CauterVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMPHYSCHEM

Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions

Maarten SabbeAäron VandeputteMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of Reactivity Descriptors for the Study of Chemical Reactions

Karen HemelsoetMichel WaroquierVeronique Van Speybroeck

Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems

An GhyselsDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Density functional theory study of free-radical polymerization of Acrylates and methacrylates: Structure-reactivity relationship

I DEGIRMENCID AVCIV AVIYENTEK VAN CANTERVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in MACROMOLECULES

Electrophilicity and nucleophilicity index for radicals

Freija De VleeschouwerVeronique Van SpeybroeckMichel WaroquierP GEERLINGSF DE PROFT

A1 Journal Article in ORGANIC LETTERS

Four-membered heterocycles with a carbon-heteroatom exocyclic double bond at the 3-position: Puckering potential and thermodynamic properties

Peter VansteenkisteVeronique Van SpeybroeckGuido VerniestNorbert De KimpeMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

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

Novel synthesis of 3,4-diaminobutanenitriles and 4-amino-2-butenenitriles from 2-(cyanomethyl)aziridines through intermediate aziridinium salts: An experimental and theoretical approach

Matthias D'hoogheVeronique Van SpeybroeckA VAN NIEUWENHOVEMichel WaroquierNorbert De Kimpe

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Refinement of the supramolecular concept in methanol-to-olefin catalysis

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

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

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

Maarten SabbeF De VleeschouwerVeronique Van SpeybroeckMichel WaroquierMarie-Françoise ReyniersGuy Marin

Surface segregation in CuPt alloys by means of an improved modified embedded atom method

M SchurmansJ LuytenC CreemersReinout DeclerckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

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

David LesthaegheBart De SterckVeronique Van SpeybroeckGuy MarinMichel Waroquier

The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Toon VerstraelenDimitri Van NeckPaul W AyersVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

The rise and fall of direct mechanisms in methanol-to-olefin catalysis: An overview of theoretical contributions

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Theoretical insights into the propagation kinetics and defect formation of free radical polymerization

Karen Van CauterMichel WaroquierVeronique Van Speybroeck

Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons

Aäron VandeputteMaarten SabbeMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

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

Vibrational modes in partially optimized molecular systems

An GhyselsDimitri Van NeckVeronique Van SpeybroeckToon VerstraelenMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Zeolite shape-selectivity in the gem-methylation of aromatic hydrocarbons

David LesthaegheBart De SterckVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2006

Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols

Peter VansteenkisteToon VerstraelenVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS

Ab initio group contribution method for activation energies of hydrogen abstraction reactions

Mark SaeysMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

A1 Journal Article in CHEMPHYSCHEM

Ab initio rate coefficients for hydrogen abstraction reactions

Maarten SabbeAäron VandeputteMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

Ab initio study of free-radical polymerization: Polyethylene propagation kinetics

Karen Van CauterVeronique Van SpeybroeckPeter VansteenkisteMarie-Françoise ReyniersMichel Waroquier

A1 Journal Article in CHEMPHYSCHEM

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

An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities

Peter VansteenkisteDimitri Van NeckVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Applicability of the hindered rotor scheme to the puckering mode in four-membered rings

Peter VansteenkisteVeronique Van SpeybroeckGuido VerniestNorbert De KimpeMichel Waroquier

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

Characterization of the electron propagator with a GW-like self-energy in closed-shell atoms

Stijn VerdonckDimitri Van NeckPW AYERSMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW A

Density functional investigation of high-spin XY (X = Cr, Mo, W and Y = C, N, O) molecules

F STEVENSI CARMICHAELFreddy CallensMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Elementary reactions in the MTO process: are we finally on the right track?

David LesthaegheBart De SterckVeronique Van SpeybroeckGuy MarinMichel Waroquier

First-principles calculation of the EPR g tensor in extended periodic systems

Reinout DeclerckVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method : application to radicals embedded in a crystalline environment

Reinout DeclerckEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

Formation of structural defects in Poly(Vinyl Chloride): a microscopic investigation

K Van CauterB Van Den BosscheVeronique Van SpeybroeckGuy MarinMichel Waroquier

Hydrocarbon bond dissociation enthalpies: From substituted aromatics to polyaromatics

Veronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in CHEMPHYSCHEM

Influence of low vibrational modes on molecular partition functions and derived quantities from first principles

Peter VansteenkisteMichel WaroquierVeronique Van Speybroeck

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

Bart De MoorE KintMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

Q-band EPR and ENDOR of low temperature X-irradiated beta-D-fructose single crystals

Gauthier VanhaelewynEwald PauwelsFreddy CallensMichel WaroquierE SAGSTUENPaul Matthys

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Quasiparticle properties in sa density-functional framework

Dimitri Van NeckS VerdonckGiovanni BonnyPW AyersMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW A

Radiation-induced radicals in alpha-D-glucose : comparing DFT cluster calculations with magnetic resonance experiments

Ewald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Reaction of electrophilic allyl halides with amines: A reinvestigation

Sven MangelinckxD COURTHEYNRoland VerhéVeronique Van SpeybroeckMichel WaroquierNorbert De Kimpe

A1 Journal Article in SYNTHESIS-STUTTGART

Regio- and stereospecific ring opening of 1,1-dialkyl-2-(aryloxymethyl)aziridinium salts by bromide

Matthias D'hoogheVeronique Van SpeybroeckMichel WaroquierNorbert De Kimpe

A1 Journal Article in CHEMICAL COMMUNICATIONS

Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process

Bart De SterckDavid LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

Study of rhamnose radicals in the solid state adopting a density functional theory cluster approach

Ewald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

The Rh-ligand bond: RhX (X = C, N, O, F, P and Cl) molecules

F STEVENSVeronique Van SpeybroeckI CARMICHAELFreddy CallensMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Toon VerstraelenDimitri Van NeckP. W. AyersSimon Van SpeybroeckMichel Waroquier

The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Toon VerstraelenDimitri Van NeckPaul W AyersVeronique Van SpeybroeckMichel Waroquier

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

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

Theoretical study on elementary reactions in the methanol-to-olefin process

David LesthaegheBart De SterckVeronique Van SpeybroeckGuy MarinMichel Waroquier

Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization

David LesthaegheGaëlla DelcourVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in MICROPOROUS AND MESOPOROUS MATERIALS

Theoretical study on the effect of methylene functionalization in zeolites

Gaella DelcourDavid LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

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

Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process?

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

X- (X = O, S) ions in alkali halide lattices through density functional calculations. 1. Substitutional defect models

Franky StevensHenk VrielinckVeronique Van SpeybroeckF PAUWELSFreddy CallensMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

X- (X = O, S, Se) ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models

Veronique Van SpeybroeckFranky StevensEwald PauwelsHenk VrielinckFreddy CallensMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

2005

Ab initio EPR study of S-3(-) and Se-3(-) defects in alkali halides

Franky StevensHenk VrielinckFreddy CallensEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab initio study of free-radical polymerizations: Cost-effective methods to determine the reaction rates

Veronique Van SpeybroeckKaren Van CauterB COUSSENSMichel Waroquier

A1 Journal Article in CHEMPHYSCHEM

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

DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Discrete approach to self-consistent GW calculations in an electron gas

Yves DewulfDimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

First-principles calculation of EPR parameters in extended periodic systems

Reinout DeclerckVeronique Van SpeybroeckMichel Waroquier

Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals

Maarten SabbeMark SaeysMarie-Françoise ReyniersGuy MarinVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?

Peter VansteenkisteVeronique Van SpeybroeckEwald PauwelsMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS

Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y=O, S and Se) defects in alkali halides

Franky StevensVeronique Van SpeybroeckEwald PauwelsHenk VrielinckFreddy CallensMichel Waroquier

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

N-alkenyl-2-aziridinylmethyl radicals and N-alkenylaminyl radicals in cascade cyclizations to pyrrolizidines and indolizidines

Veronique Van SpeybroeckNorbert De KimpeMichel Waroquier

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Rules for generating conformers and their relative energies in n-alkanes with a heteroelement O or S: Ethers and alcohols, or sulfides and thiols

Peter VansteenkisteEwald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations

Veronique Van SpeybroeckEwald PauwelsFranky StevensFreddy CallensMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?

Veronique Van SpeybroeckPeter VansteenkisteDimitri Van NeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

2004

Ab initio group contribution method for activation energies for radical additions

Mark SaeysMarie-Françoise ReyniersGuy MarinVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in AICHE JOURNAL

Calculations of hydrocarbon bond dissociation energies in a computationally efficient way

Veronique Van SpeybroeckGuy MarinMichel Waroquier

DFT-EPR study of radiation-induced radicals in alpha-D-glucose

Ewald PauwelsVeronique Van SpeybroeckGauthier VanhaelewynFreddy CallensMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Density functional theory as a tool for the structure determination of radiation-induced bioradicals

F DE PROFTEwald PauwelsP LAHORTEVeronique Van SpeybroeckMichel WaroquierP GEERLINGS

A1 Journal Article in MAGNETIC RESONANCE IN CHEMISTRY

Density functional theory investigation of S-2(-) in KCl: evidence for the existence of a di-vacancy site

Franky StevensHenk VrielinckFreddy CallensMichel Waroquier

A1 Journal Article in SOLID STATE COMMUNICATIONS

Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evaluation of different model space approaches based on DFT to examine the EPR parameters of a radiation-induced radical in solid-state alpha-glycine

Ewald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and theoretical electron magnetic resonance study on radiation-induced radicals in alpha-L-sorbose single crystals

Gauthier VanhaelewynB JANSENEwald PauwelsE SAGSTUENMichel WaroquierFreddy Callens

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

First-principles study of radiation-induced radicals in solid-state amino acids and sugars: confrontation of density-functional calculations with experimental results

Ewald PauwelsMichel Waroquier

Modeling elementary reactions in coke formation from first principles

Veronique Van SpeybroeckMarie-Françoise ReyniersGuy MarinMichel Waroquier

Modeling elementary reactions in coke formation from first principles

Veronique Van SpeybroeckMarie-Françoise ReyniersGuy MarinMichel Waroquier

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

2003

Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity

Veronique Van SpeybroeckMichel WaroquierY MARTELEEtienne Schacht

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes using internal rotations

Peter VansteenkisteVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio calculations for hydrocarbons : enthalpy of formation, transition state geometry, and activation energy for radical reactions

Mark SaeysMarie-Françoise ReyniersGuy MarinVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio investigation of electron paramagnetic resonance parameters of S-2(-), SSe-, and Se-2(-) radicals in alkali halides

Franky StevensHenk VrielinckFreddy CallensEwald PauwelsMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

Ab initio study on elementary radical reactions in coke formation

Veronique Van SpeybroeckDimitri Van NeckMichel WaroquierSANDRA WAUTERSMark SaeysGuy Marin

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms

Karel PeirsDimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW A

Application of molecular cluster models to study the amino acid L-alpha-alanine and its derived radicals in the crystalline state

Ewald PauwelsVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial-vector mesons

Aleksandr KorchinDimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C

Nuclear symmetry energy and the neutron skin in neutron-rich nuclei

AEL DIEPERINKYves DewulfDimitri Van NeckMichel WaroquierV RODIN

A1 Journal Article in PHYSICAL REVIEW C

Saturation of nuclear matter and short-range correlations

Yves DewulfWH DICKHOFFDimitri Van NeckER STODDARDMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW LETTERS

Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems

K PEIRSDimitri Van NeckMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

2002

Ab initio studies of thermal syn-elimination reactions in carbonates: Effect of structure on reactivity

Veronique Van SpeybroeckY MARTELEEtienne SchachtMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio study of radical reactions: Role of coupled internal rotations on the reaction kinetics (III)

Veronique Van SpeybroeckDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Coherent Compton scattering on light nuclei in the Delta-resonance region - art. no. 014613.

Lieven Van DaeleAleksandr KorchinDimitri Van NeckO SCHOLTENMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C

Compton scattering on the proton and light nuclei in the Delta-resonance region

O SCHOLTENS KONDRATYUKL VAN DAELEDimitri Van NeckMichel WaroquierAleksandr Korchin

A1 Journal Article in ACTA PHYSICA POLONICA B

Density-functional study of S-2(-) defects in alkali halides

Franky StevensHenk VrielinckFreddy CallensEwald PauwelsMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

Effects of self-consistency in a Green's function description of saturation in nuclear matter

Y DEWULFDimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C

Micropatterning of polyurethanes with lasers.

Y MARTELEKristof CallewaertIves SwennenK NAESSENSRoel BaetsVeronique Van SpeybroeckMichel WaroquierH VAN AERTP DIERICKXEtienne Schacht

A1 Journal Article in POLYMER INTERNATIONAL

Microscopic study of exchange-correlation functionals in DFT by using Green's function perturbation techniques

K PEIRSDimitri Van NeckMichel Waroquier

Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions.

V VAN SPEYBROECKK HEMELSOETMichel WaroquierGuy Marin

A2 Journal Article in Journal of Computational Methods in Sciences and Engeneering

Self-consistent solution of Dyson's equation up to second order for open-shell atomic systems

K PEIRSDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Tentative structures for the radiation-induced radicals in crystalline beta-D-fructose using density functional theory.

Ewald PauwelsP LAHORTEGauthier VanhaelewynFreddy CallensF DE PROFTP GEERLINGSMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

The electronegativity equalization method, I : parametrization and validation for atomic charge calculations

Patrick BultinckW LANGENAEKERP LAHORTEF DE PROFTP GEERLINGSMichel WaroquierJP TOLLENAERE

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

The kinetics of cyclization reactions on polyaromatics from first principles.

Veronique Van SpeybroeckMarie-Françoise ReyniersGuy MarinMichel Waroquier

A1 Journal Article in CHEMPHYSCHEM

Thermodegradable polycarbonates: Effect of substituents on the degradation temperature

Y MARTELEVeronique Van SpeybroeckMichel WaroquierEtienne Schacht

A1 Journal Article in E-POLYMERS

2001

Ab initio and experimental study on thermally degradable polycarbonates: The effect of substituents on the reaction rates.

Veronique Van SpeybroeckY MARTELEMichel WaroquierEtienne Schacht

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio study of radical reactions: cyclization pathways for the butylbenzene radical (II).

Veronique Van SpeybroeckYvan BorremansDimitri Van NeckMichel WaroquierSandra WautersMark SaeysGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Density functional calculations on alanine-derived radicals: Influence of molecular environment on EPR hyperfine coupling constants.

Ewald PauwelsVeronique Van SpeybroeckPhilippe LahorteMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Improved lower bounds for the ground-state energy of many-body systems

Dimitri Van NeckYves DewulfMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW A

Reply to 'Comment on "Radiative proton-deuteron capture in a gauge invariant relativistic model"'

Aleksandr KorchinDimitri Van NeckO ScholtenMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C

Self-consistent solution of Dyson's equation up to second order for atomic systems.

Dimitri Van NeckKarel PeirsMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation.

Yves DewulfDimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICS LETTERS B

υ-representability of one-body density matrices

Dimitri Van NeckMichel WaroquierKarel PeirsVeronique Van SpeybroeckYves Dewulf

A1 Journal Article in PHYSICAL REVIEW A

2000

Ab initio study of radical addition reactions : addition of a primary ethylbenzene radical to ethene (I)

Veronique Van SpeybroeckDimitri Van NeckMichel WaroquierSandrine WautersMark SaeysG. B. Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio study of radical addition reactions: addition of a primary ethyl-benzene radical to ethene (I).

Veronique Van SpeybroeckDimitri Van NeckMichel WaroquierSandra WautersMark SaeysGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

1999

Radiative proton-deuteron capture in a gauge invariant relativistic model

Aleksandr KorchinDimitri Van NeckO ScholtenMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

1998

Center-of-mass effects on the quasihole spectroscopic factors in the O-16(e,e ' p) reaction.

Dimitri Van NeckMichel WaroquierAEL DIEPERINKSC PIEPERVR PANDHARIPANDE

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Production of e(+)e(-) pairs in proton-deuteron capture to He-3.

Aleksandr KorchinDimitri Van NeckMichel WaroquierO SCHOLTENAEL DIEPERINK

A1 Journal Article in PHYSICS LETTERS B

Single-particle properties in self-bound systems.

Dimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

1997

Electroinduced two-nucleon knockout and correlations in nuclei

Jan RyckebuschVeerle Van Der SluysKristiaan HeydeHeidi HolvoetWim Van NespenMichel WaroquierMarc Vanderhaeghen

A1 Journal Article in NUCLEAR PHYSICS A

Long-range correlations in finite nuclei: Comparison of two self-consistent treatments.

Yves DewulfDimitri Van NeckLieven Van DaeleMichel Waroquier

A1 Journal Article in PHYSICS LETTERS B

Nuclear overlap functions determined by the asymptotic behavior of the one-body density matrix.

Dimitri Van NeckLieven Van DaeleYves DewulfMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Nucleon-nucleon correlations and the Coulomb Displacement Energy.

Dimitri Van NeckMichel WaroquierKristiaan Heyde

A1 Journal Article in ACTA PHYSICA HUNGARICA NEW SERIES-HEAVY ION PHYSICS

Systematic study of Coulomb distortion effects in exclusive (e,e'p) reactions.

Veerle Van Der SluysKristiaan HeydeJan RyckebuschMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

1996

Exclusive (e,e'p) reaction at high missing momenta.

Veerle Van Der SluysJan RyckebuschMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Multinucleon mechanisms in (gamma,N) and (gamma,NN) reactions - Reply.

Jan RyckebuschL MACHENILM VANDERHAEGHENVeerle Van Der SluysMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Natural orbitals, overlap functions, and mean-field orbitals in an exactly solvable A-body system.

Dimitri Van NeckAEL DIEPERINKMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Single-particle properties in an exactly solvable A-body system.

Dimitri Van NeckAEL DIEPERINKMichel Waroquier

A1 Journal Article in ZEITSCHRIFT FUR PHYSIK A-HADRONS AND NUCLEI

1995

2-BODY CURRENTS IN INCLUSIVE ELECTRON-SCATTERING.

Veerle Van Der SluysJan RyckebuschMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Pion photoproduction through the Delta resonance region: Relativistic versus non-relativistic unitary models.

M VANDERHAEGHENKristiaan HeydeJan RyckebuschMichel Waroquier

A1 Journal Article in NUCLEAR PHYSICS A

SHORT-RANGE CORRELATIONS IN (E,E'P) AND (E,E'PP) REACTIONS ON COMPLEX NUCLEI.

Jan RyckebuschM VANDERHAEGHENKristiaan HeydeMichel Waroquier

A1 Journal Article in PHYSICS LETTERS B

1994

2-NUCLEON KNOCKOUT CONTRIBUTIONS TO THE C-12(E,E'P) REACTION IN THE DIP AND DELTA(1232) REGIONS.

Jan RyckebuschVeerle Van Der SluysMichel WaroquierLJHM KESTERWHA HESSELINKE JANSA ZONDERVAN

A1 Journal Article in PHYSICS LETTERS B

EFFECTS OF MESON-EXCHANGE CURRENTS ON THE ((E)OVER-RIGHT-ARROW, E'P) STRUCTURE FUNCTIONS.

Veerle Van Der SluysJan RyckebuschMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Effects of the final-state interaction in (gamma, Pn) and (gamma pp) processes.

Jan RyckebuschMarc VanderhaeghenL MACHENILMichel Waroquier

A1 Journal Article in NUCLEAR PHYSICS A

MULTINUCLEON MECHANISMS IN (GAMMA,N) AND (GAMMA-NN) REACTIONS.

Jan RyckebuschL MACHENILMarc VanderhaeghenVeerle Van Der SluysMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

ON MESON-EXCHANGE AND DELTA-ISOBAR CURRENTS IN THE 2-NUCLEON PHOTOABSORPTION MECHANISM.

M VANDERHAEGHENL MACHENILJan RyckebuschMichel Waroquier

A1 Journal Article in NUCLEAR PHYSICS A

1993

ABSORPTION MECHANISMS IN PHOTON-INDUCED 2-BODY KNOCKOUT.

L MACHENILM VANDERHAEGHENJan RyckebuschMichel Waroquier

A1 Journal Article in PHYSICS LETTERS B

FRAGMENTATION OF SINGLE-PARTICLE STRENGTH IN SPHERICAL OPEN-SHELL NUCLEI - APPLICATION TO THE SPECTRAL FUNCTIONS IN ND-142.

Veerle Van Der SluysDimitri Van NeckMichel WaroquierJan Ryckebusch

A1 Journal Article in NUCLEAR PHYSICS A

ON THE RELATIONSHIP BETWEEN SINGLE-PARTICLE OVERLAP FUNCTIONS, NATURAL ORBITALS AND THE ONE-BODY DENSITY-MATRIX FOR MANY-FERMION SYSTEMS.

Dimitri Van NeckMichel WaroquierKristiaan Heyde

A1 Journal Article in PHYSICS LETTERS B

PROTON HOLE STATES IN PB-208, STUDIED BY MEANS OF A SELF-CONSISTENT SOLUTION OF THE 2ND-ORDER DYSON EQUATION FOR SINGLE-PARTICLE PROPAGATORS.

Dimitri Van NeckMichel WaroquierVeerle Van Der SluysKristiaan Heyde

A1 Journal Article in NUCLEAR PHYSICS A

1992

DO PROTON NEUTRON PAIRS BEHAVE LIKE QUASIDEUTERONS IN THE PHOTOABSORPTION PROCESS.

Jan RyckebuschL MACHENILM VANDERHAEGHENMichel Waroquier

A1 Journal Article in PHYSICS LETTERS B

MESON EXCHANGE CURRENTS AND HIGH-RESOLUTION (GAMMA,P) REACTIONS.

Jan RyckebuschKristiaan HeydeL MACHENILDirk RyckboschM VANDERHAEGHENMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Occupation numbers in a shell-model approach.

Dimitri Van NeckMichel WaroquierVeerle Van Der SluysJan Ryckebusch

A1 Journal Article in PHYSICS LETTERS B

1983

g-Boson excitations in the interacting boson model

Kristiaan HeydeP Van IsackerMichel WaroquierG WenesY GigaseJ Stachel

A1 Journal Article in NUCLEAR PHYSICS A

Do proton-neutron pairs behave like quasideuterons in the photoabsorption process ? Phys. Lett., B291, (1992), 213.

Jan RyckebuschLars MachenilMarc VanderhaeghenMichel Waroquier

Exclusive (e,e'p) reactions at high missing momenta. Phys. Rev. C54 ( 1996) 1322.

Veerle Van Der SluysJan RyckebuschMichel Waroquier

Meson exchange currents and high-resolution (y,p) reactions. Phys. Rev., C46, (1992), R829.

Jan RyckebuschKristiaan HeydeLars MachenilDirk RyckboschMarc VanderhaeghenMichel Waroquier

Photonuclear Reactions Progress Report 1991-1992. Research Summaries of the '1992 Gordon Research Conference on Photonuclear Reactions' (Tilton, NH, USA, August 10-14, 1992) Ed. Saskatchewan Accelerator Laboratory, Saskatoon, Canada (1992), 169.

J DIASDirk RyckboschCaroline Van Den AbeeleRobert Van de VyverLuc Van HoorebekeKristiaan HeydeLars MachenilMarc VanderhaeghenVeerle Van Der SluysJan Ryckebusch et al.

Pion photoproduction through the A resonance region: relativistic versus non relativistic unitary models. Nucl. Phys. A595 (1995), 219.

Marc VanderhaeghenKristiaan HeydeJan RyckebuschMichel Waroquier

Reply to 'Comment on multinucleon mechanisms in (y,N) and (y,NN) reactions'. Phys. Rev. C54 ( 1996) 3313.

Jan RyckebuschLars MachenilMarc VanderhaeghenVeerle Van Der SluysMichel Waroquier

Short-range correlations in (e.e'p) and (e,e'pp) reactions on complex nuclei. Phys. Lett. B35O &1995), 1.

Jan RyckebuschMarc VanderhaeghenKristiaan HeydeMichel Waroquier

Single-particle properties in an exactly solvable A-body system. Z.Phys. A355(1996) 107.

Dimitri Van NeckAEL DIEPERINKMichel Waroquier

Two-body currents in inclusive electron scattering. Phys. Revev. C51 (1995), 2664.

J VAN DER SLUYSV RYCKEBUSCHMichel Waroquier