Research Explorer

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Researcher

Veronique Van Speybroeck

Publications & Research Data

Awards & Distinctions

729 Results

2026

MLPs designed for diffusivity of ethane and ethene in ZIF-8 at DFT accuracy

Bernd SchmidtVeronique Van SpeybroeckLouis Vanduyfhuys

Understanding the entanglement between diffusion and reaction by probing the mobility of ketene in chabazites

Wei ChenPieter CnuddeVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

2025

Ab initio predictions of adsorption in flexible metal-organic frameworks for water harvesting applications

Ruben GoeminneVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Best-Practice Reporting for Porous Materials Adsorption Data

Daniel W. SideriusJack D. EvansPaul IacomiLouis VanduyfhuysVeronique Van SpeybroeckVolodymyr BonStefan Kaskel

U Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cluster-based machine learning potentials to describe disordered metal-organic frameworks up to the mesoscale

Pieter DobbelaereSander VandenhauteVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

Computational modeling of reticular materials : the past, the present, and the future

Wim TemmermanRuben GoeminneKuber Singh RawatVeronique Van Speybroeck

A1 Journal Article in ADVANCED MATERIALS

Computational modeling of the mobility, stability, and al positioning ability of cyclic cationic organic structure-directing agents in AEI Zeolite

Pau FerriPieter CnuddeManuel MolinerVeronique Van SpeybroeckMercedes Boronat

A2 Journal Article in JACS AU

Confined hot-pressurized water in Brønsted-acidic beta zeolite speeds up the O demethylation of guaiacol

Massimo BocusElias Van Den BroeckXian WuMathias BalJeroen BomonLouis VanduyfhuysBert F. SelsBert U. W. MaesVeronique Van Speybroeck

A1 Journal Article in NATURE CATALYSIS

Design of a tunable, high-performance mixed matrix membrane platform for gas separations

Xiaoyu TanSven RobijnsAran LamaireRuben GoeminneNiels De WitteMarcel DickmannRhea VerbekeTom Van der DonckRodrigo de Oliveira SilvaQuanli Ke et al.

A1 Journal Article in ADVANCED MATERIALS

Diffusion of light olefins through ZIF-8 unraveled by machine learning potentials

Bernd SchmidtVeronique Van SpeybroeckLouis Vanduyfhuys

Direct aminolysis of methyl esters with ammonia in continuous flow through Bayesian optimization

Bavo VandekerckhoveStefan DesimpelBart RuttensMassimo BocusWim TemmermanBert MettenVeronique Van SpeybroeckThomas HeugebaertChristian Stevens

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Formaldehyde-mediated initial carbon–carbon bond formation in zeolite-catalyzed methanol-to-hydrocarbons

Wei ChenJulia SobalskaWenqian FuKarolina A TarachMassimo BocusTiandi TangKinga Góra-MarekVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Generating a stable higher-symmetry CsPbI3 perovskite phase in ambient conditions : unveiling the stabilization mechanism

Rafikul Ali SahaAthina PapadopoulouRocio ArizaGiedrius DegutisIrina SkvortsovaTom BraeckeveltFrancesco De AngelisEduardo SolanoJoao Pedro de Sousa Gouveia dos AnjosMaria Isabel Pintor Monroy et al.

A1 Journal Article in ACS NANO

Increasing the phase stability of CsPbI3 nanocrystals by Zn2+ and Cd2+ addition : synergy of transmission electron microscopy and molecular dynamics

Irina SkvortsovaTom BraeckeveltAnnick De BackerNadine SchrenkerBapi PradhanJohan HofkensSandra Van AertVeronique Van SpeybroeckSara Bals

A1 Journal Article in ACS NANO

Mesoporous acridinium-based covalent organic framework for long-lived charge-separated exciton mediated photocatalytic [4+2] annulation

Ipsita NathJeet ChakrabortyKuber Singh RawatYanwei JiRundong WangKorneel MolkensNathalie De GeyterRino MorentVeronique Van SpeybroeckPieter Geiregat et al.

A1 Journal Article in ADVANCED MATERIALS

MIL-91(Al) to boost solid-solid conversion reactions in Li-Se batteries

Tutku Mutlu-CetinkayaPieter DobbelaereWim TemmermanWenqing LuVanessa PimentaVeronique Van SpeybroeckRezan Demir-Cakan

A1 Journal Article in ENERGY & ENVIRONMENTAL MATERIALS

Molecular basis of activity changes in acid catalysis within nanoconfined water

Massimo BocusVeronique Van Speybroeck

Editorial material

Quantitative description of strongly correlated materials by combining downfolding techniques and tensor networks

Daan VranckenSimon GanneDaan VerraesTom BraeckeveltLukas DevosLaurens VanderstraetenJutho HaegemanVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Supporting data for "Formaldehyde-Mediated Initial Carbon–Carbon Bond Formation in Zeolite-Catalyzed Methanol-to-Hydrocarbons"

Wei ChenJulia SobalskaWenqian FuKarolina A TarachMassimo BocusTang TiandiKinga Góra-MarekVeronique Van Speybroeck

Supporting dataset for "Understanding the entanglement between diffusion and reaction by probing the mobility of ketene in chabazites"

Wei ChenPieter CnuddeVeronique Van Speybroeck

The operando nature of isobutene adsorbed in Zeolite H‐SSZ‐13 unraveled by machine learning potentials beyond DFT accuracy

Massimo BocusSander VandenhauteVeronique Van Speybroeck

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Totally conjugated and coplanar covalent organic frameworks as photocatalysts for water purification : reduction of Cr (VI) while oxidizing water borne organic pollutants

Linyang WangJeet ChakrabortyKuber Singh Rawatmaojun dengJiamin SunYifan WangVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in SEPARATION AND PURIFICATION TECHNOLOGY

Transforming 2D imine into 3D thiazole covalent organic frameworks by conjugated connectors : fully conjugated photocatalysts

maojun dengJeet ChakrabortyGuizhen WangKuber Singh RawatLaurens BourdaJiamin SunIpsita NathYanwei JiPieter GeiregatVeronique Van Speybroeck et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

2024

A computational understanding of nuclear quantum effects and the structural organisation of confined water in nanoporous materials

Aran LamaireVeronique Van Speybroeck

Computational protocol for the spectral assignment of NMR resonances in covalent organic frameworks

Siebe VanlommelSander BorgmansC. Vinod ChandranSambhu RadhakrishnanPascal Van Der VoortEric BreynaertVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Development of porous organic polymers as metal-free photocatalysts for the aromatization of N-heterocycles

Maarten DebruyneNathan RaeymackersHenk VrielinckSambhu RadhakrishnanEric BreynaertMaxime DelaeyAndreas LaemontKaren LeusJonas EveraertHannes Rijckaert et al.

A1 Journal Article in CHEMCATCHEM

Following the dynamics of industrial catalysts under operando conditions

Veronique Van Speybroeck

A1 Journal Article in PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations

Rama OktavianRuben GoeminneLawson T. GlasbyPing SongRacheal HuynhOmid Taheri QazviniOmid Ghaffari-NikNima MasoumifardJoan L. CordinerPierre Hovington et al.

A1 Journal Article in NATURE COMMUNICATIONS

High-throughput screening of covalent organic frameworks for carbon capture using machine learning

Juul De VosSiddharth RavichandranSander BorgmansLouis VanduyfhuysPascal Van Der VoortSven RoggeVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

High-throughput screening of covalent organic frameworks for clean energy applications

Juul De VosVeronique Van SpeybroeckSven RoggePascal Van Der Voort

In-depth thermodynamic and kinetic analysis of ethane diffusion in ZIF-8

Bernd SchmidtPieter CnuddeVeronique Van SpeybroeckLouis Vanduyfhuys

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Investigation of the octahedral network structure in formamidinium lead bromide nanocrystals by low-dose scanning transmission electron microscopy

Nadine J. SchrenkerTom BraeckeveltAnnick De BackerNikolaos LivakasChu-Ping YuThomas FriedrichMaarten B. J. RoeffaersJohan HofkensJohan VerbeeckLiberato Manna et al.

A1 Journal Article in NANO LETTERS

Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime

Siddharth RavichandranMahsa NajafiRuben GoeminneJoeri F. M. DenayerVeronique Van SpeybroeckLouis Vanduyfhuys

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

The application of porous organic polymers as metal free photocatalysts in organic synthesis

Maarten DebruynePascal Van Der VoortVeronique Van SpeybroeckChristian Stevens

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions

Jenna MancusoVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Theoretical understanding and insights on flexible metal–organic frameworks

Louis VanduyfhuysM. WahiduzzamanSven RoggeG. MaurinVeronique Van Speybroeck

Bookchapter in Flexible metal–organic frameworks : structural design, synthesis and properties

Turning carbon dioxide into dialkyl carbonates through guanidinium-assisted SN2 N2 ion-pair process

Juliette DelcorpsKuber Singh RawatMathilde WellsEmna Ben AyedBruno GrignardChristophe DetrembleurBertrand BlankertPascal GerbauxVeronique Van SpeybroeckOlivier Coulembier

A1 Journal Article in CELL REPORTS PHYSICAL SCIENCE

Unraveling the mechanisms of zirconium metal-organic frameworks-based mixed-matrix membranes preventing polysulfide shuttling

Wenqing LuZhenfeng PangAran LamaireFu LiuShan DaiMoises L. PintoRezan Demir-CakanKong Ooi TanVeronique Van SpeybroeckVanessa Pimenta et al.

A2 Journal Article in SMALL SCIENCE

Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites

Aran LamaireJelle WiemeSander VandenhauteRuben GoeminneSven RoggeVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

2023

A critical assessment on calculating vibrational spectra in nanostructured materials

Alexander HoffmanWim TemmermanEmma CampbellAlessandro Ali DaminInes Lezcano-GonzalezAndrew M. BealeSilvia BordigaJohan HofkensVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

A molecular dynamics study on light olefin diffusion in ZIF-8

Bernd SchmidtVeronique Van SpeybroeckLouis Vanduyfhuys

A recyclable rhodium catalyst anchored onto a bipyridine covalent triazine framework for transfer hydrogenation of N-heteroarenes in water

Jonas EveraertKaren LeusHannes RijckaertMaarten DebruyneKristof Van HeckeRino MorentNathalie De GeyterVeronique Van SpeybroeckPascal Van Der VoortChristian Stevens

A1 Journal Article in GREEN CHEMISTRY

Absorbing stress via molecular crumple zones : strain engineering flexibility into the rigid UiO-66 material

Sven RoggeSander BorgmansVeronique Van Speybroeck

A1 Journal Article in MATTER

Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites

Jos TeunissenTom BraeckeveltIrina SkvortsovaJinhui GuoBapi PradhanElke DebroyeMaarten B. J. RoeffaersJohan HofkensSandra Van AertSara Bals et al.

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Analysing the potential of the selective dissolution of elastane from mixed fiber textile waste

Kim PhanSibel ÜgdülerLies HarinckRuben DenolfMartijn RoosenGalahad O'RourkeDirk De VosVeronique Van SpeybroeckKaren De ClerckSteven De Meester

A1 Journal Article in RESOURCES CONSERVATION AND RECYCLING

Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions

Veronique Van Speybroeck

A1 Journal Article in PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Development of porous organic polymers as heterogeneous photocatalysts

Maarten DebruyneChristian StevensVeronique Van Speybroeck

DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials

Ruben GoeminneLouis VanduyfhuysVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Dynamic evolution of catalytic active sites within zeolite catalysis

Massimo BocusSamuel NealePieter CnuddeVeronique Van Speybroeck

Bookchapter in Comprehensive inorganic chemistry III

Engineering of phenylpyridine- and bipyridine-based covalent organic frameworks for photocatalytic tandem aerobic oxidation/povarov cyclization

Maarten DebruyneSander BorgmansSambhu RadhakrishnanEric BreynaertHenk VrielinckKaren LeusAndreas LaemontJuul De VosKuber Singh RawatSiebe Vanlommel et al.

A1 Journal Article in ACS APPLIED MATERIALS & INTERFACES

Exploring the charge storage dynamics in donor–acceptor covalent organic frameworks based supercapacitors by employing ionic liquid electrolyte

Amrita ChatterjeeJiamin SunKuber Singh RawatVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in SMALL

Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks

Sander BorgmansSven RoggeJuul De VosPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in COMMUNICATIONS CHEMISTRY

In-depth computational characterization of the structure and dynamics in covalent organic frameworks

Sander BorgmansVeronique Van SpeybroeckSven Rogge

Light olefin diffusion in ZIF-8 : a balance between enthalpy and entropy

Bernd SchmidtVeronique Van SpeybroeckLouis Vanduyfhuys

Machine learning potentials for metal-organic frameworks using an incremental learning approach

Sander VandenhauteMaarten Cools-CeuppensSimon DeKeyserToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NPJ COMPUTATIONAL MATERIALS

Materials for a changing planet

Veronique Van SpeybroeckGuillaume Maurin

Editorial material

Microscopic linker distribution in mixed-linker zeolitic imidazolate frameworks via computational raman spectroscopy : implications for gas separation

Alexander HoffmanJoão MarreirosSven RoggeRob AmelootVeronique Van Speybroeck

A1 Journal Article in ACS APPLIED NANO MATERIALS

Nuclear quantum effects in proton transfer reactions

Aran LamaireMassimo BocusRuben GoeminneSander VandenhauteMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking

Sander BorgmansSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

On the prediction of spectroscopic fingerprints of Co2+ complexes relevant for the ZIF nucleation process

Liesbeth De BrueckerMatthias FilezVeronique Van Speybroeck

A1 Journal Article in INORGANIC CHEMISTRY

Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations

Veronique Van SpeybroeckMassimo BocusPieter CnuddeLouis Vanduyfhuys

A1 Journal Article in ACS CATALYSIS

Phosphorus covalent triazine framework-based nanomaterials for electrocatalytic hydrogen evolution reaction

Jena HimanshuChidharth KrishnarajBiraj Kanta SatpathyKuber Singh RawatKaren LeusSavita Kaliya Perumal VeerapandianRino MorentNathalie De GeyterVeronique Van SpeybroeckDebabrata Pradhan et al.

A1 Journal Article in ACS APPLIED NANO MATERIALS

Pyrene‐based covalent organic frameworks for photocatalytic hydrogen peroxide production

Jiamin SunJena HimanshuChidharth KrishnarajKuber Singh RawatSara AbednatanziJeet ChakrabortyAndreas LaemontWanlu LiuHui ChenYing-Ya Liu et al.

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantum free energy profiles for molecular proton transfers

Aran LamaireMaarten Cools-CeuppensMassimo BocusToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework

Kirill TitovMatthew R. RyderAran LamaireZhixin ZengAbhijeet K. ChaudhariJames TaylorE. M. MahdiSven RoggeSanghamitra MukhopadhyaySvemir Rudic et al.

A1 Journal Article in PHYSICAL REVIEW MATERIALS

Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime

Siddharth RavichandranLouis VanduyfhuysVeronique Van Speybroeck

ReDD-COFFEE : a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings

Juul De VosSander BorgmansPascal Van Der VoortSven RoggeVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Simulations in the era of exascale computing

Choongseok ChangVolker L. DeringerKalpana S. KattiVeronique Van SpeybroeckChristopher M. Wolverton

Editorial material

Spectroscopic fingerprint of electronic excitations in nanoporous frameworks and transition metal complexes

Liesbeth De BrueckerVeronique Van Speybroeck

Super-oxidizing covalent triazine framework electrocatalyst for two-electron water oxidation to H2O2

Ruqia KhanJeet ChakrabortyKuber Singh RawatRino MorentNathalie De GeyterVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis and application of covalent triazine frameworks in heterogeneous catalysis

Jonas EveraertChristian StevensVeronique Van Speybroeck

The electrophilic aromatic bromination of benzenes : mechanistic and regioselective insights from density functional theory

Xavier DeraetEline DesmedtRuben Van LommelVeronique Van SpeybroeckFrank De Proft

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The role of phonons in switchable MOFs : a model material perspective

Alexander HoffmanIrena SenkovskaLeila AbylgazinaVolodymyr BonVeronika GrzimekAnna Maria DominicMargarita RussinaMarvin A. KraftInez WeidingerWolfgang G. Zeier et al.

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Towards state-of-the-art molecular simulations for an accurate modeling of intricate zeolite-catalyzed reactions

Massimo BocusVeronique Van Speybroeck

Understanding the phase transition mechanism in the lead halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy

Alexander HoffmanRafikul Ali SahaSander BorgmansPascal PuechTom BraeckeveltMaarten B. J. RoeffaersJulian A. A. SteeleJohan HofkensVeronique Van Speybroeck

A1 Journal Article in APL MATERIALS

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

Unraveling phase transformations and reactivity in functional nanostructured materials using computational vibrational spectroscopy

Alexander HoffmanVeronique Van Speybroeck

2022

A comparative theoretical study on the solvent dependency of anthocyanin extraction profiles

Kim PhanElias Van Den BroeckKatleen RaesKaren De ClerckVeronique Van SpeybroeckSteven De Meester

A1 Journal Article in JOURNAL OF MOLECULAR LIQUIDS

A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides

Clément JacobHajar BaguiaAmaury DubartSamuel OgerPierre ThilmanyJérôme BeaudelotChristopher DeldaeleStefano PeruškoYohann LandrainBastien Michelet et al.

A1 Journal Article in NATURE COMMUNICATIONS

A multiscale modeling approach to understand reactivity and interactions in complex molecular environments with applications in polymer chemistry

Elias Van Den BroeckVeronique Van Speybroeck

Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials

Tom BraeckeveltRuben GoeminneSander VandenhauteSander BorgmansToon VerstraelenJulian A. SteeleMaarten B. J. RoeffaersJohan HofkensSven RoggeVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

Accurately determining the transition temperature of metal halide perovskites via RPA calculations and phase-transferable machine learning potentials

Tom BraeckeveltRuben GoeminneSander VandenhauteSander BorgmansToon VerstraelenJulian A. SteeleMaarten B. J. RoeffaersJohan HofkensSven RoggeVeronique Van Speybroeck

An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films

Julian A. SteeleTom BraeckeveltVittal PrakasamGiedrius DegutisHaifeng YuanHandong JinEduardo SolanoPascal PuechShreya BasakMaria Isabel Pintor-Monroy et al.

A1 Journal Article in NATURE COMMUNICATIONS

Covalent organic framework supported palladium catalysts

Hadi SalemiMaarten DebruyneVeronique Van SpeybroeckPascal Van Der VoortMatthias D'hoogheChristian Stevens

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Covalent triazine frameworks as heterogeneous catalysts in metal-free aerobic oxidation and rhodium-catalyzed transfer hydrogenation

Jonas EveraertJolien De KetelaereVeronique Van SpeybroeckPascal Van Der VoortChristian Stevens

Force field based GCMC simulation for characterisation of adsorption and separation in MOFs

Siddharth RavichandranLouis VanduyfhuysVeronique Van Speybroeck

How reproducible are surface areas calculated from the BET equation?

Johannes W. M. OsterriethJames RampersadDavid MaddenNakul RampalLuka SkoricBethany ConnollyMark D. AllendorfVitalie StavilaJonathan L. SniderRob Ameloot et al.

A1 Journal Article in ADVANCED MATERIALS

How the layer alignment in two-dimensional nanoporous covalent organic frameworks impacts its electronic properties

Kuber Singh RawatSander BorgmansTom BraeckeveltChristian StevensPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in ACS APPLIED NANO MATERIALS

How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite : a combined computational‐experimental investigation

Siebe VanlommelAlexander HoffmanSam SmetSambhu RadhakrishnanKarel AsselmanC. Vinod ChandranEric BreynaertChristine E. A. KirschhockJohan A. MartensVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Improving flubendazole efficiency through time-stable electrospun amorphous solid dispersions

Jana BecelaereElias Van Den BroeckVeronique Van SpeybroeckChris VervaetRichard HoogenboomKaren De Clerck

Influence of number of ligands and point group on the electronic structure of Co2 aqua-complexes

Liesbeth De BrueckerVeronique Van Speybroeck

A1 Journal Article in INORGANIC CHEMISTRY

Insights into the mechanism and reactivity of zeolite-catalyzed alkylphenol dealkylation

Massimo BocusVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

Linker engineering of 2D imine covalent organic frameworks for the heterogeneous palladium-catalyzed Suzuki coupling reaction

Chidharth KrishnarajJena HimanshuKuber Singh RawatJohannes SchmidtKaren LeusVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in ACS APPLIED MATERIALS & INTERFACES

Machine learning potentials for metal-organic frameworks with thermodynamic transferability

Sander VandenhauteVeronique Van SpeybroeckToon VerstraelenMaarten Cools-Ceuppens

Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions

Massimo BocusLouis VanduyfhuysFrank De ProftBert M. WeckhuysenVeronique Van Speybroeck

A2 Journal Article in JACS AU

Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation

Bernd SchmidtLouis VanduyfhuysVeronique Van Speybroeck

Rhodium anchored onto a covalent triazine framework as heterogeneous catalyst for transfer hydrogenation of N-heterocycles in water

Jonas EveraertVeronique Van SpeybroeckPascal Van Der VoortChristian Stevens

Stable amorphous solid dispersion of flubendazole with high loading via electrospinning

Jana BecelaereElias Van Den BroeckElla SchoolaertValérie VanhoorneJoachim Van GuyseMaarten VergaelenSander BorgmansKarolien CreemersVeronique Van SpeybroeckChris Vervaet et al.

A1 Journal Article in JOURNAL OF CONTROLLED RELEASE

Supporting data for "Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics"

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

Truly combining the advantages of polymeric and zeolite membranes for gas separations

Xiaoyu TanSven RobijnsRaymond ThürQuanli KeNiels De WitteAran LamaireYun LiImran AslamDaan Van HavereThibaut Donckels et al.

A1 Journal Article in SCIENCE

Unexpected formation of N-(chloromethyl)acetamides during attempted Staudinger β-lactam synthesis

Sari DeketelaereElias Van Den BroeckLore CoolsDaan DeturckHannes NaeyaertKristof Van HeckeChristian StevensVeronique Van SpeybroeckMatthias D'hooghe

Unfolding the terahertz spectrum of soft porous crystals : rigid unit modes and their impact on phase transitions

Alexander HoffmanIrena SenkovskaJelle WiemeAlexander KrylovStefan KaskelVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

2021

A comparative study on the photophysical properties of anthocyanins and pyranoanthocyanins

Kim PhanSteven De MeesterKatleen RaesKaren De ClerckVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Access to biorenewable and CO2-based polycarbonates from exovinylene cyclic carbonates

Fabiana SiragusaElias Van Den BroeckConnie OcandoAlejandro J. MüllerGilles De SmetBert U. W. MaesJulien De WinterVeronique Van SpeybroeckBruno GrignardChristophe Detrembleur

A1 Journal Article in ACS SUSTAINABLE CHEMISTRY & ENGINEERING

Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts

Magnus MorténTomás Cordero-LanzacPieter CnuddeEvgeniy A. RedekopStian SvelleVeronique Van SpeybroeckUnni Olsbye

A1 Journal Article in JOURNAL OF CATALYSIS

Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal–organic framework MIL-53(Al) for water-adsorption applications using molecular simulations

Aran LamaireJelle WiemeAlexander HoffmanVeronique Van Speybroeck

A1 Journal Article in FARADAY DISCUSSIONS

Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation

Lik H. WeeSteven VandenbrandeSven RoggeJelle WiemeKarel AsselmanErika O. JardimJoaquin Silvestre-AlberoJorge A. R. NavarroVeronique Van SpeybroeckJohan A. Martens et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Coordination and activation of nitrous oxide by iron zeolites

Max L. BolsBenjamin E. R. SnyderHannah M. RhodaPieter CnuddeGhinwa FayadRobert A. SchoonheydtVeronique Van SpeybroeckEdward I. SolomonBert F. Sels

A1 Journal Article in NATURE CATALYSIS

Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development

Raymond ThürDaan Van HavereNiels Van VelthovenSimon SmoldersAran LamaireJelle WiemeVeronique Van SpeybroeckDirk De VosIvo F. J. Vankelecom

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Crystals springing into action : metal–organic framework CUK-1 as a pressure-driven molecular spring

Paul IacomiJi Sun LeeLouis VanduyfhuysKyung Ho ChoPierre FerteyJelle WiemeDominique GranierGuillaume MaurinVeronique Van SpeybroeckJong-San Chang et al.

A1 Journal Article in CHEMICAL SCIENCE

Elucidation of the pre-nucleation phase directing metal-organic framework formation

Matthias FilezChiara CaratelliMiguel Rivera-TorrenteFrancesco Muniz MirandaMax HoekMaarten AltelaarAlbert J. R. HeckVeronique Van SpeybroeckBert M. Weckhuysen

A1 Journal Article in CELL REPORTS PHYSICAL SCIENCE

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

High-rate nanofluidic energy absorption in porous zeolitic frameworks

Yueting SunSven RoggeAran LamaireSteven VandenbrandeJelle WiemeClive R. SiviourVeronique Van SpeybroeckJin-Chong Tan

A1 Journal Article in NATURE MATERIALS

Hydrogen clathrates : next generation hydrogen storage materials

Anshul GuptaGino V. BaronPatrice PerreaultSilvia LenaertsRadu-George CiocarlanPegie CoolPaulo Mendonça MileoSven RoggeVeronique Van SpeybroeckGeert Watson et al.

A1 Journal Article in ENERGY STORAGE MATERIALS

Identification of vanadium dopant sites in the metal-organic framework DUT-5(Al)

Kwinten MaesLisa MartinSamira KhelifiAlexander HoffmanKaren LeusPascal Van Der VoortEtienne GoovaertsPhilippe SmetVeronique Van SpeybroeckFreddy Callens et al.

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Interfacial study of clathrates confined in reversed silica pores

Paulo Mendonça MileoSven RoggeMaarten HoulleberghsEric BreynaertJohan A. MartensVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Large-scale molecular dynamics simulations reveal new insights into the phase transition mechanisms in MIL-53(Al)

Sander VandenhauteSven RoggeVeronique Van Speybroeck

A1 Journal Article in FRONTIERS IN CHEMISTRY

Mobility and reactivity of Cu+ species in Cu-CHA catalysts under NH3-SCR-NOx reaction conditions : insights from AIMD simulations

Reisel Millán CabreraPieter CnuddeVeronique Van SpeybroeckMercedes Boronat

A2 Journal Article in JACS AU

Non-food applications of anthocyanins extracted from agro-food residues : a combined experimental and theoretical study

Kim PhanSteven De MeesterVeronique Van SpeybroeckKatleen RaesKaren De Clerck

Non-food applications of natural dyes extracted from agro-food residues : a critical review

Kim PhanKatleen RaesVeronique Van SpeybroeckMartijn RoosenKaren De ClerckSteven De Meester

A1 Journal Article in JOURNAL OF CLEANER PRODUCTION

Novel computational tools : general discussion

Thomas D. BennettLee BrammerFrancois-Xavier CoudertJack D. EvansMichael FischerAndrew L. GoodwinJianwen JiangStefan KaskelSusumu KitagawaSimon Krause et al.

Editorial material

Overview of N‐rich antennae investigated in lanthanide-based temperature sensing

Flore Vanden BusscheAnna KaczmarekVeronique Van SpeybroeckPascal Van Der VoortChristian Stevens

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Porous organic polymers as metal free heterogeneous organocatalysts

Maarten DebruyneVeronique Van SpeybroeckPascal Van Der VoortChristian Stevens

A1 Journal Article in GREEN CHEMISTRY

Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol

Sander BorgmansSven RoggeJuul De VosChristian StevensPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reductive imino-pinacol coupling reaction of halogenated aromatic imines and iminium ions catalyzed by precious metal catalysts using hydrogen

Kim DumoleijnElias Van Den BroeckJ. StavinohaVeronique Van SpeybroeckK. MoonenChristian Stevens

A1 Journal Article in JOURNAL OF CATALYSIS

Synthesis of nitrile-functionalized polydentate N-heterocycles as building blocks for covalent triazine frameworks

Jonas EveraertMaarten DebruyneFlore Vanden BusscheKristof Van HeckeThomas HeugebaertPascal Van Der VoortVeronique Van SpeybroeckChristian Stevens

A1 Journal Article in SYNTHESIS-STUTTGART

Texture formation in polycrystalline thin films of all‐inorganic lead halide perovskite

Julian A. SteeleEduardo SolanoHandong JinVittal PrakasamTom BraeckeveltHaifeng YuanZhenni LinRené KloeQiong WangSven Rogge et al.

A1 Journal Article in ADVANCED MATERIALS

Towards modeling spatiotemporal processes in metal–organic frameworks

Veronique Van SpeybroeckSander VandenhauteAlexander HoffmanSven Rogge

A1 Journal Article in TRENDS IN CHEMISTRY

Unexpected formation of 2,2‐Dichloro‐N‐(chloromethyl)acetamides during attempted Staudinger 2,2‐Dichloro‐β‐lactam synthesis

Sari DeketelaereElias Van Den BroeckLore CoolsDaan DeturckHannes NaeyaertKristof Van HeckeChristian StevensVeronique Van SpeybroeckMatthias D'hooghe

A1 Journal Article in EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage

Jelle WiemeVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

2020

A fundamental understanding of alkene adsorption and cracking in acid zeolite catalysts through advanced molecular simulations

Pieter CnuddeVeronique Van Speybroeck

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

Bronsted acid catalyzed tandem defunctionalization of biorenewable ferulic acid and derivates into bio-catechol

Jeroen BomonElias Van Den BroeckMathias BalYuhe LiaoSergey SergeyevVeronique Van SpeybroeckBert F. SelsBert U. W. Maes

A1 Journal Article in ANGEWANDTE CHEMIE - INTERNATIONAL EDITION

Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines

Elias Van Den BroeckBart VerbraekenKaren DedeckerPieter CnuddeLouis VanduyfhuysToon VerstraelenKristof Van HeckeValentin-Victor JercaSaron CatakRichard Hoogenboom et al.

A1 Journal Article in MACROMOLECULES

Charting the metal-dependent high-pressure stability of bimetallic UiO-66 materials

Sven RoggePascal G. YotJannick JacobsenFrancesco Muniz-MirandaSteven VandenbrandeJonas GoschVanessa OrtizInes E. CollingsSabine Devautour-VinotGuillaume Maurin et al.

A1 Journal Article in ACS MATERIALS LETTERS

Elucidating the promotional effect of a covalent triazine framework in aerobic oxidation

Sara AbednatanziParviz Gohari DerakhshandehPieter TackFrancesco Muniz MirandaYing-Ya LiuJonas EveraertMaria MeledinaFlore Vanden BusscheLaszlo VinczeChristian Stevens et al.

A1 Journal Article in APPLIED CATALYSIS B-ENVIRONMENTAL

Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity : the role of the hemilabile linker

Xiao FengJulianna HajekJena HimanshuGuangbo WangSavita Kaliya Perumal VeerapandianRino MorentNathalie De GeyterKaren LeyssensAlexander HoffmanVera Meynen et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts

I. Lezcano-GonzalezE. CampbellAlexander HoffmanMassimo BocusI. V. SazanovichM. TowrieM. Agote-AranE. K. GibsonA. GreenawayKristof De Wispelaere et al.

A1 Journal Article in NATURE MATERIALS

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

Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations

Stefan A. F. NastasePieter CnuddeLouis VanduyfhuysKristof De WispelaereVeronique Van SpeybroeckC. Richard A. CatlowAndrew J. Logsdail

A1 Journal Article in ACS CATALYSIS

N‐rich porous polymer with isolated Tb3+‐ions displays unique temperature dependent behavior through the absence of thermal quenching

Flore Vanden BusscheAnna KaczmarekSavita Kaliya Perumal VeerapandianJonas EveraertMaarten DebruyneSara AbednatanziRino MorentNathalie De GeyterVeronique Van SpeybroeckPascal Van Der Voort et al.

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Orthogonal electronic structure engineering in nanoporous frameworks

Arthur De VosVeronique Van SpeybroeckKurt Lejaeghere

Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites

Jannick VercammenMassimo BocusSamuel NealeAram BugaevPatrick TomkinsJulianna HajekSam Van MinnebruggenAlexander SoldatovAndraž KrajncGregor Mali et al.

A1 Journal Article in NATURE CATALYSIS

Strongly reducing (Diarylamino)benzene-based covalent organic framework for metal-free visible light photocatalytic H2O2 generation

Chidharth KrishnarajJena HimanshuLaurens BourdaAndreas LaemontPradip PachfuleJérôme RoeserC. Vinod ChandranSander BorgmansSven RoggeKaren Leus et al.

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

The potential of anthocyanins from blueberries as a natural dye for cotton : a combined experimental and theoretical study

Kim PhanElias Van Den BroeckVeronique Van SpeybroeckKaren De ClerckKatleen RaesSteven De Meester

A1 Journal Article in DYES AND PIGMENTS

Theoretical and spectroscopic evidence of the dynamic nature of copper active sites in Cu-CHA catalysts under selective catalytic reduction (NH3–SCR–NOx) conditions

Reisel Millán CabreraPieter CnuddeAlexander HoffmanChristian W. LopesPatricia ConcepciónVeronique Van SpeybroeckMercedes Boronat

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY LETTERS

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

A switchable domino process for the construction of novel CO2-sourced sulfur-containing building blocks and polymers

Farid OuhibBruno GrignardElias Van Den BroeckAndré LuxenKoen RobeynsVeronique Van SpeybroeckChristine JeromeChristophe Detrembleur

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Active role of methanol in post-synthetic linker exchange in the metal–organic framework UiO-66

Joao MarreirosChiara CaratelliJulianna HajekAndraž KrajncGuillaume FleuryBart BuekenDirk E. De VosGregor MaliMaarten B. J. RoeffaersVeronique Van Speybroeck et al.

A1 Journal Article in CHEMISTRY OF MATERIALS

Advanced molecular simulations to computationally model phase stability and thermal properties of metal-organic frameworks

Jelle WiemeVeronique Van Speybroeck

Collective action of water molecules in zeolite dealumination

Malte NielsenAnders HafreagerRasmus Yding BrogaardKristof De WispelaereHanne FalsigPablo BeatoVeronique Van SpeybroeckStian Svelle

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

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

Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics

Adrian RamirezAbhishek Dutta ChowdhuryAbhay DokaniaPieter CnuddeMustafa CaglayanIrina YarulinaEdy Abou-HamadLieven GeversSamy Ould-ChikhKristof De Wispelaere et al.

A1 Journal Article in ACS CATALYSIS

Efficient and accurate construction of free energy profiles for flexible metal-organic frameworks through enhanced sampling molecular dynamics simulations

Ruben DemuynckVeronique Van Speybroeck

Electronic properties of heterogenized Ru(II) polypyridyl photoredox complexes on covalent triazine frameworks

Arthur De VosKurt LejaeghereFrancesco Muniz MirandaChristian StevensPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Ethene dimerization on zeolite-hosted Ni ions : reversible mobilization of the active site

Rasmus Yding BrogaardMustafa KømurcuMichael Martin DyballaAlexandru BotanVeronique Van SpeybroeckUnni OlsbyeKristof De Wispelaere

A1 Journal Article in ACS CATALYSIS

Exploring the potential of anthocyanins as a natural dye for non-food applications

Kim PhanElias Van Den BroeckVeronique Van SpeybroeckKaren De ClerckKatleen RaesSteven De Meester

Frontiers in modeling metal-organic frameworks

Bartolomeo CivalleriGuillaume MaurinVeronique Van Speybroeck

Editorial material

Frontiers of chemical engineering : molecular modeling

Jim PfaendtnerRandall Q SnurrVeronique Van Speybroeck

Editorial material

i-PI 2.0 : a universal force engine for advanced molecular simulations

Venkat KapilMariana RossiOndrej MarsalekRiccardo PetragliaYair LitmanThomas SpuraBingqing ChengAlice CuzzocreaRobert H. MeißnerDavid M. Wilkins et al.

A1 Journal Article in COMPUTER PHYSICS COMMUNICATIONS

Immobilization of Ir(I) complex on covalent triazine frameworks for C-H borylation reactions : a combined experimental and computational study

Norini TahirFrancesco Muniz MirandaJonas EveraertPieter TackThomas HeugebaertKaren LeusLaszlo VinczeChristian StevensVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in JOURNAL OF CATALYSIS

Immobilization of Ir(I) complex on covalent triazine frameworks for C–H borylation reactions: A combined experimental and computational study

Jonas EveraertNorini TahirFrancesco Muniz-MirandaPieter TackThomas HeugebaertKaren LeusLaszlo VinczeChristian StevensVeronique Van SpeybroeckPascal Van Der Voort

Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations

Simon BailleulSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

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

Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations

Venkat KapilJelle WiemeSteven VandenbrandeAran LamaireVeronique Van SpeybroeckMichele Ceriotti

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Modeling weak interactions with spherical atomic electron densities

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

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

Operando first principle simulations of important chemical transformations over zeolites within the methanol-to-olefin process

Simon BailleulVeronique Van Speybroeck

Optical properties of isolated and covalent organic framework-embedded ruthenium complexes

Francesco Muniz MirandaLiesbeth De BrueckerArthur De VosFlore Vanden BusscheChristian StevensPascal Van Der VoortKurt LejaeghereVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

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

Reactivity of 3-oxo-β-lactams with respect to primary amines

Sari DeketelaereNicola PiensHannelore GoossensDietmar HertsenLieselotte CrulLotte DemeurisseJelle De MoorElias Van Den BroeckKaren MolletKristof Van Hecke et al.

Reactivity of 3-oxo-β-lactams with respect to primary amines

Sari DeketelaereNicola PiensHannelore GoossensDietmar HertsenLieselotte CrulLotte DemeurisseJelle De MoorElias Van Den BroeckKaren MolletKristof Van Hecke et al.

Structure-mechanical stability relations of metal-organic frameworks via machine learning

Peyman Z. MoghadamSven RoggeAurelia LiChun-Man ChowJelle WiemeNoushin MoharramiMarta Aragones-AngladaGareth ConduitDiego A. Gomez-GualdronVeronique Van Speybroeck et al.

A1 Journal Article in MATTER

The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)

Alexander HoffmanJelle WiemeSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in Z. Krist.-Cryst. Mater.

Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective

Jelle WiemeSteven VandenbrandeAran LamaireVenkat KapilLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in ACS APPLIED MATERIALS & INTERFACES

Thermal unequilibrium of strained black CsPbI3 thin films

Julian A. SteeleHandong JinIurii DovgaliukRobert F. BergerTom BraeckeveltHaifeng YuanCristina MartinEduardo Solano MinuesaKurt LejaeghereSven Rogge et al.

A1 Journal Article in SCIENCE

Towards a molecular level understanding of active sites for catalysis and the interactions with solvents in zirconium based metal-organic frameworks at operating conditions

Chiara CaratelliVeronique Van Speybroeck

Understanding noncovalent interactions in force fields through quantum mechanics : application to gas adsorption in metal-organic frameworks

Steven VandenbrandeVeronique Van SpeybroeckToon Verstraelen

Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

Louis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in COMMUNICATIONS PHYSICS

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

A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs

Sven RoggeJelle WiemeRuben DemuynckLouis VanduyfhuysSteven VandenbrandeToon VerstraelenMichel WaroquierGuillaume MaurinVeronique Van Speybroeck

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

Advanced molecular simulations to study defects and nature of active sites in Zirconium based metal-organic frameworks for catalysis

Julianna HajekVeronique Van Speybroeck

Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks

Sven RoggeVeronique Van SpeybroeckToon Verstraelen

Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach

Alexander HoffmanLouis VanduyfhuysIrena NevjesticJelle WiemeSven RoggeHannes DepauwPascal Van Der VoortHenk VrielinckVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Exploring lanthanide doping in UiO-66 : a combined experimental and computational study of the electronic structure

Kevin HendrickxJonas JoosArthur De VosDirk PoelmanPhilippe SmetVeronique Van SpeybroeckPascal Van Der VoortKurt Lejaeghere

A1 Journal Article in INORGANIC CHEMISTRY

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

Formation of fluorinated amido esters through unexpected C3-C4 bond fission in 4-trifluoromethyl-3-oxo-β-lactams

Hang Dao ThiHannelore GoossensDietmar HertsenValerie OtteTuyen Van NguyenVeronique Van SpeybroeckMatthias D'hooghe

A1 Journal Article in CHEMISTRY-AN ASIAN JOURNAL

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

Intermolecular interactions with coarse-grained electron densities

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Molecular modeling within zeolite catalysis : the methanol-to-olefin process as a case study

Veronique Van Speybroeck

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

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Irina YarulinaKristof De WispelaereSimon BailleulJoris GoetzeMike RadersmaEdy Abou-HamadIna VollmerMaarten GoestenBrahim MezariEmiel J. M. Hensen et al.

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Irina YarulinaKristof De WispelaereSimon BailleulJoris GoetzeMike RadersmaEdy Abou-HamadIna VollmerMaarten GoestenBrahim MezariEmiel J. M. Hensen et al.

A1 Journal Article in NATURE CHEMISTRY

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

The valorization of natural colorants from waste streams and subsequent application on fibers

Kim PhanVeronique Van SpeybroeckKatleen RaesSteven De Meester

Theoretical insight into the regioselective ring-expansions of bicyclic aziridinium ions

Esma B BoydasGamze TanriverMatthias D'hoogheHyun-Joon HaVeronique Van SpeybroeckSaron Catak

A1 Journal Article in ORGANIC & BIOMOLECULAR CHEMISTRY

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

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Jelle WiemeKurt LejaeghereGeorg KresseVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

Understanding brønsted-acid catalyzed monomolecular reactions of Alkanes in Zeolite Pores by combining insights from experiment and theory

Jeroen Van der MynsbruggeAmber JandaLi-Chiang LinVeronique Van SpeybroeckMartin Head-GordonAlexis T. Bell

A1 Journal Article in CHEMPHYSCHEM

Understanding photocatalytic activity of MOFs : a combined experimental and theoretical study

Kevin HendrickxPascal Van Der VoortVeronique Van Speybroeck

Use of 3-hydroxy-4-(trifluoromethyl)azetidin-2-ones as building blocks for the preparation of trifluoromethyl-containing aminopropanes, 1,3-oxazinan-2-ones, aziridines, and 1,4-dioxan-2-ones

Hang Dao ThiGiang Le Nhat ThuySaron CatakVeronique Van SpeybroeckTuyen Van NguyenMatthias D'hooghe

A1 Journal Article in SYNTHESIS-STUTTGART

Variational Hirshfeld Partitioning & Weak Interactions

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Lecture / Speech

2017

A series of sulfonic acid functionalized mixed-linker DUT-4 analogues : synthesis, gas sorption properties and catalytic performance

Guangbo WangKaren LeusKevin HendrickxJelle WiemeHannes DepauwYing-Ya LiuVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in DALTON TRANSACTIONS

Alternating copolymer of double four ring silicate and dimethyl silicone monomer-PSS-1

Sam SmetSteven VandenbrandePieter VerlooyStef KerkhofsEric BreynaertChristine EA KirschhockCharlotte Martineau-CorcosFrancis TaulelleVeronique Van SpeybroeckJohan A. Martens

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Asymmetric Synthesis of 3,4-Disubstituted 2-(Trifluoromethyl)pyrrolidines through Rearrangement of Chiral 2-(2,2,2-Trifluoro-1-hydroxyethyl)azetidines

Jeroen DolfenEsma Birsen BoydasVeronique Van SpeybroeckSaron CatakKristof Van HeckeMatthias D'hooghe

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts : evidence of parallel reaction paths to toluene and diphenylmethane

Juan S Martinez-EspinKristof De WispelaereMarius Westgard ErichsenStian SvelleTon VW JanssensVeronique Van SpeybroeckPablo BeatoUnni Olsbye

A1 Journal Article in JOURNAL OF CATALYSIS

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

An GhyselsSamuel MoorsKaren HemelsoetKristof De WispelaereMichel WaroquierGerman SastreVeronique Van Speybroeck

Defect engineering of UiO-66 using 4-sulfobenzoic acid

Xiao FengKevin HendrickxGuangbo WangKaren LeusVeronique Van SpeybroeckPascal Van Der Voort

Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions

Hannes HouckKevin De BruyckerStijn BillietBastiaan DhanisHannelore GoossensSaron CatakVeronique Van SpeybroeckJohan WinneFilip Du Prez

A1 Journal Article in CHEMICAL SCIENCE

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

Entropy contributions to transition state modeling

Kristof De WispelaereLouis VanduyfhuysVeronique Van Speybroeck

Bookchapter in Modelling and simulation in the science of micro- and Meso-Porous materials

Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support

Sander ClerickKevin HendrickxEls De CanckVeronique Van SpeybroeckPascal Van Der Voort

High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications

Michael SluydtsMichael PietersJan VanhellemontVeronique Van SpeybroeckStefaan Cottenier

A1 Journal Article in CHEMISTRY OF MATERIALS

Hydrogen transfer versus methylation : on the genesis of aromatics formation in the Methanol-To-Hydrocarbons reaction over H-ZSM-5

Juan S. Martínez-EspínKristof De WispelaereTon V. W. JanssensStian SvelleKarl Petter LillerudPablo BeatoVeronique Van SpeybroeckUnni Olsbye

A1 Journal Article in ACS CATALYSIS

Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration

Padmini RamaswamyJelle WiemeElsa AlvarezLouis VanduyfhuysJean-Paul ItiéPaul FabryVeronique Van SpeybroeckChristian SerrePascal. G. YotGuillaume Maurin

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Metal-organic and covalent organic frameworks as single-site catalysts

Sven RoggeA. BavykinaJulianna HajekH. GarciaA. I. Olivos-SuarezA. Sepulveda-EscribanoA. VimontG. CletP. BazinF. Kapteijn et al.

A1 Journal Article in CHEMICAL SOCIETY REVIEWS

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

Missing linkers : an alternative pathway to UiO-66 electronic structure engineering

Arthur De VosKevin HendrickxPascal Van Der VoortVeronique Van SpeybroeckKurt Lejaeghere

A1 Journal Article in CHEMISTRY OF MATERIALS

Modeling the reactivity and selectivity of chemical reactions with advanced molecular modeling methods

Dietmar HertsenVeronique Van SpeybroeckSaron Catak

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

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

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Reactivity of 3-oxo-β-lactams with respect to primary amines : an experimental and computational approach

Nicola PiensHannelore GoossensDietmar HertsenSari DeketelaereLieselotte CrulLotte DemeurisseJelle De MoorElias Van Den BroeckKaren MolletKristof Van Hecke et al.

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

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

Tandem addition of phosphite nucleophiles across unsaturated nitrogen-containing systems : mechanistic insights on regioselectivity

Wouter DebrouwerDietmar HertsenThomas HeugebaertEsma Birsen BoydasVeronique Van SpeybroeckSaron CatakChristian Stevens

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

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 analysis of the influence of pore geometry on monomolecular cracking and dehydrogenation of n-Butane in Brønsted acidic zeolites

Jeroen Van der MynsbruggeAmber JandaShaama Mallikarjun SharadaLi-Chiang LinVeronique Van SpeybroeckMartin Head-GordonAlexis T Bell

A1 Journal Article in ACS CATALYSIS

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

Unraveling reaction mechanisms of chemical reactions in solvents using advanced molecular modeling tools

Hannelore GoossensVeronique Van SpeybroeckSaron Catak

2016

A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation

Bart BuekenFrederik VermoorteleMatthew J CliffeMichael T WharmbyDamien FoucherJelle WiemeLouis VanduyfhuysCharlotte MartineauNorbert StockFrancis Taulelle et al.

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

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

Acidity constant (pKa) calculation of large solvated dye molecules : evaluation of two advanced molecular dynamics methods

Thierry De MeyerBernd EnsingSven RoggeKaren De ClerckEvert Jan MeijerVeronique Van Speybroeck

A1 Journal Article in CHEMPHYSCHEM

Cutting the cost of carbon capture: a case for carbon capture and utilization

Lennart JoosJM HuckVeronique Van SpeybroeckB Smit

A1 Journal Article in FARADAY DISCUSSIONS

DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes

Sebastian WoutersVeronique Van SpeybroeckDimitri Van Neck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

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

Experimental and computational study of the pH-sensitive properties of organic dye molecules

Thierry De MeyerVeronique Van SpeybroeckKaren De Clerck

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

Facile synthesis of cooperative acid-base catalysts by clicking cysteine and cysteamine on an ethylene-bridged periodic mesoporous organosilica

Judith OuwehandJeroen LauwaertMaria Dolores Esquivel MerinoKevin HendrickxVeronique Van SpeybroeckJoris ThybautPascal Van Der Voort

A1 Journal Article in EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers

Bart BuekenFrederik VermoorteleHelge ReinschMatthew CliffeMichael WharmbyChih-Chin TsouDanny VanpouckeRob AmelootVeronique Van SpeybroeckAndrew Goodwin et al.

Generation of S-containing bidentate ligands on a Periodic Mesoporous Organosilica (PMO) support: heterogenization of Ru(III) as a selective oxidation catalyst in water

Sander ClerickEls De CanckKevin HendrickxVeronique Van SpeybroeckPascal Van Der Voort

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

Thierry De MeyerIline SteyaertKaren HemelsoetRichard HoogenboomVeronique Van SpeybroeckKaren De Clerck

A1 Journal Article in DYES AND PIGMENTS

Heterogeneous Ru(III) oxidation catalysts via 'click' bidentate ligands on a periodic mesoporous organosilica support

Sander ClerickEls De CanckKevin HendrickxVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in GREEN CHEMISTRY

Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia

SLC MoorsB BrigouDietmar HertsenB PinterP GeerlingsVeronique Van SpeybroeckSaron CatakF De Proft

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Insight into the effect of water on the methanol-to-olefins conversion in H-SAPO-34 from molecular simulations and in situ microspectroscopy

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

A1 Journal Article in ACS CATALYSIS

Is the error on first-principles volume predictions absolute or relative?

Kurt LejaeghereLouis VanduyfhuysToon VerstraelenVeronique Van SpeybroeckStefaan Cottenier

A1 Journal Article in COMPUTATIONAL MATERIALS SCIENCE

Ligand addition energies and the stoichiometry of colloidal nanocrystals

Michael SluydtsKim De NolfVeronique Van SpeybroeckStefaan CottenierZeger Hens

A1 Journal Article in ACS NANO

Ligand Addition Energy and the Stoichiometry of Colloidal Nanocrystals

Kim De NolfMichael SluydtsVeronique Van SpeybroeckStefaan CottenierZeger Hens

Mechanical energy storage performance of an aluminum fumarate metal-organic framework

Pascal G. YotLouis VanduyfhuysElsa AlvarezJulien RodriguezJean-Paul ItiePaul FabryNathalie GuillouThomas DevicIsabelle BeurroiesPhilip L. Llewellyn et al.

A1 Journal Article in CHEMICAL SCIENCE

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

Orthogonal band gap engineering in Zr based MOFs

Arthur De VosKevin HendrickxSven RoggeKurt LejaeghereVeronique Van Speybroeck

Reproducibility in density functional theory calculations of solids

Kurt LejaeghereG BihlmayerT BjorkmanP BlahaS BlugelV BlumD CalisteIE CastelliSJ ClarkA Dal Corso et al.

A1 Journal Article in SCIENCE

Stability and ion-exchange properties of zeolites in hyper-alkaline media

Leen Van TendelooChristine EA KirschhockVeronique Van SpeybroeckEric Breynaert

Stereoselectivity in furfural cation (4+3) cycloadditions

Bram DenooDietmar HertsenVeronique Van SpeybroeckSaron CatakJohan Winne

Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium

Irina YarulinaSimon BailleulAlexey PustovarenkoJavier Ruiz MartinezKristof De WispelaereJulianna HajekBert M. WeckhuysenKlaartje HoubenMarc BaldusVeronique Van Speybroeck et al.

A1 Journal Article in ChemCatChem

Systematic study of the chemical and hydrothermal stability of selected 'stable' metal organic frameworks

Karen LeusThomas BogaertsJeroen De DeckerHannes DepauwKevin HendrickxHenk VrielinckVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in MICROPOROUS AND MESOPOROUS MATERIALS

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

Towards metal-organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection

I StassenB BuekenH ReinschJFM OudenhovenD WoutersJulianna HajekVeronique Van SpeybroeckN StockPM VereeckenR Van Schaijk et al.

A1 Journal Article in CHEMICAL SCIENCE

Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions

Kristof De WispelaereSimon BailleulVeronique Van Speybroeck

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

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

Kevin HendrickxArthur De VosKurt LejaegherePascal Van Der VoortVeronique Van Speybroeck

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

Kevin HendrickxKaren HemelsoetPascal Van Der VoortVeronique Van Speybroeck

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

Kevin HendrickxKaren HemelsoetPascal Van Der VoortVeronique Van Speybroeck

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

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

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

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

A flexible photoactive titanium metal-organic framework based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] cluster

Bart BuekenFrederik VermoorteleDanny VanpouckeHelge ReinschChih-Chin TsouPieterjan ValvekensTrees De BaerdemaekerRob AmelootChristine EA KirschhockVeronique Van Speybroeck et al.

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer

Petra BoutenDietmar HertsenMaarten VergaelenBryn MonneryMarcel A BoermanHannelore GoossensSaron CatakJan CM van HestVeronique Van SpeybroeckRichard Hoogenboom

A1 Journal Article in POLYMER CHEMISTRY

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

Advanced molecular models for the design of entropy-driven processes and tailored nanomaterials to reduce CO2 and NOx emissions

Lennart JoosVeronique Van SpeybroeckChristine Kirschhock

Advanced molecular simulations of reaction mechanisms and complex reaction environments in the methanol to olefins process

Kristof De WispelaereVeronique Van Speybroeck

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.

Beyond the Diketopiperazine Family with Alternatively Bridged Brevianamide F Analogues

Iris WautersHannelore GoossensElisabeth DelbekeKoen MuylaertBart RomanKristof Van HeckeVeronique Van SpeybroeckChristian Stevens

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

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

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Lennart JoosKurt LejaeghereJM HuckVeronique Van SpeybroeckB Smit

A1 Journal Article in ENERGY & ENVIRONMENTAL SCIENCE

Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics

Kristof De WispelaereB EnsingAn GhyselsEJ MeijerVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Convergence of atomic charges with the size of the enzymatic environment

Danny VanpouckeJ OlahF De ProftVeronique Van SpeybroeckG Roos

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

Design of metal organic frameworks for the catalytic production of fine chemicals: a combined experimental and computational investigation

Thomas BogaertsVeronique Van SpeybroeckPascal Van Der Voort

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

Doping of CeO2 as a tunable buffer layer for coated superconductors: a DFT study of mechanical and electronic properties

Danny VanpouckeStefaan CottenierPatrick BultinckVeronique Van SpeybroeckIsabel Van Driessche

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

Engineering light-absorption in functionalized UiO-66 frameworks

Kevin HendrickxKaren HemelsoetDanny VanpouckePascal Van Der VoortVeronique Van Speybroeck

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

Kevin HendrickxKaren HemelsoetDanny VanpouckePascal Van Der VoortVeronique Van Speybroeck

Exploring new frontiers in modeling complex zeolite-catalyzed reactions using advanced molecular dynamics techniques

Kristof De WispelaereB EnsingAn GhyselsEJ MeijerVeronique Van Speybroeck

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

Insights in the behaviour of metal-organic frameworks through molecular modeling : from force field derivation to thermodynamic analysis

Louis VanduyfhuysVeronique Van Speybroeck

Low dimensional physics in metal organic frameworks : a DFT study of breathing MIL-47

Danny VanpouckeJan JaekenStijn De BaerdemackerKurt LejaeghereVeronique Van Speybroeck

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 investigation on oxygen transfer with the manganese-salen complex

Thomas BogaertsSebastian WoutersPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

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

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

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

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

Semi-analytical mean-field model for predicting breathing in metal–organic frameworks

Louis VanduyfhuysAn GhyselsSven RoggeRuben DemuynckVeronique Van Speybroeck

A1 Journal Article in MOLECULAR SIMULATION

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

Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: detailed understanding of living copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines

Petra BoutenDietmar HertsenMaarten VergaelenBryn MonnerySaron CatakJan CM van HestVeronique Van SpeybroeckRichard Hoogenboom

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

The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting

Thomas BogaertsSebastian WoutersPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

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

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

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

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

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

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

A1 Journal Article in INORGANIC CHEMISTRY

2014

A mechanistic investigation of the manganese-salen epoxidation

Thomas BogaertsAndy Van Yperen-De DeyneSebastian WoutersDimitri Van NeckPascal Van Der VoortVeronique Van Speybroeck

Ab initio based thermal property predictions at a low cost : an error analysis

Kurt LejaeghereJan JaekenVeronique Van SpeybroeckStefaan Cottenier

A1 Journal Article in PHYSICAL REVIEW B

Ab initio screening of suitable tungsten alloys as first-wall material in nuclear fusion reactors

Kurt LejaeghereVeronique Van SpeybroeckStefaan Cottenier

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

Matthias VandichelSamuel MoorsFrederik VermoorteleMichel WaroquierVeronique Van Speybroeck

Aliovalent doping of CeO2 : DFT study of oxidation state and vacancy effects

Danny VanpouckePatrick BultinckStefaan CottenierVeronique Van SpeybroeckIsabel Van Driessche

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Au@UiO-66 : a base free oxidation catalyst

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

Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

Siv G AalbergsjoEwald PauwelsAndy Van Yperen-De DeyneVeronique Van SpeybroeckEinar Sagstuen

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Cationic ring-opening polymerization of 2-propyl-2-oxazolines: understanding structural effects on polymerization behavior based on molecular modeling

Mathias GlassnerHannelore GoossensSaron CatakVictor Retamero De La RosaBryn MonneryF De ProftVeronique Van SpeybroeckRichard Hoogenboom

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

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

Click/transclick reactions in combination with CRP: 'TAD's the spirit'

Filip Du PrezStijn BillietKevin De BruyckerFrank DriessenHannelore GoossensVeronique Van SpeybroeckJohan Winne

Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

Sebastian WoutersThomas BogaertsPascal Van Der VoortVeronique Van SpeybroeckDimitri Van Neck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

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

Density functional theory as a tool to get more out of experimental data: case-studies for Al-Zn-O and for the interaction between Po and Pb-Bi-eutectic

Kim RijpstraStefaan CottenierVeronique Van Speybroeck

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

DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

Sebastian WoutersThomas BogaertsPascal Van Der VoortVeronique Van SpeybroeckDimitri Van Neck

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

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

Entropy-driven chemisorption of NOx on phosphotungstic acid

Lennart JoosS HeylenT Parac-VogtVeronique Van SpeybroeckCEA KirschhockJA Martens

Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals

Kurt LejaeghereVeronique Van SpeybroeckGuido Van OostStefaan Cottenier

A1 Journal Article in CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES

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

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

Pieter CnuddeJeroen Van der MynsbruggeKristof De WispelaereKaren HemelsoetVeronique Van Speybroeck

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

Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications

Danny VanpouckeStefaan CottenierToon VerstraelenVeronique Van SpeybroeckSofie Van DammePatrick BultinckIsabel Van Driessche

Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach

Thomas BogaertsVeronique Van SpeybroeckPascal Van Der Voort

Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations

Jeroen Van der MynsbruggeSamuel MoorsKristof De WispelaereVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

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

Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)

PG YotZ BoudeneJ MaciaD GranierLouis VanduyfhuysToon VerstraelenVeronique Van SpeybroeckT DevicC SerreG Ferey et al.

A1 Journal Article in CHEMICAL COMMUNICATIONS

Modeling aldol condensations in UiO-66 type materials

Julianna HajekMatthias VandichelFrederik VermoorteleMichel WaroquierDirk De VosVeronique Van Speybroeck

Molecular-level understanding of adsorption and zeolite-catalyzed reactions in the methanol-to-olefins process

Jeroen Van der MynsbruggeVeronique 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

Quasi-1D physics in breathing metal-organic frameworks

Danny VanpouckeJan JaekenStijn De BaerdemackerVeronique Van SpeybroeckKurt Lejaeghere

Quasi-1D physics in metal-organic frameworks : MIL-47(V) from first principles

Danny VanpouckeJan JaekenStijn De BaerdemackerKurt LejaeghereVeronique Van Speybroeck

A1 Journal Article in BEILSTEIN JOURNAL OF NANOTECHNOLOGY

Radiation induced damage in biomolecules : an ab initio molecular dynamics study on crystalline α-L-rhamnose

Siv G AalbergsjøEwald PauwelsAndy Van Yperen-De DeyneVeronique Van SpeybroeckEinar Sagstuen

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

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

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

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

Solution enthalpy of Po and Te in solid lead-bismuth eutectic

Kim RijpstraAndy Van Yperen-De DeyneJ NeuhausenVeronique Van SpeybroeckStefaan Cottenier

A1 Journal Article in JOURNAL OF NUCLEAR MATERIALS

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

Thierry De MeyerKaren HemelsoetVeronique Van SpeybroeckKaren De Clerck

A1 Journal Article in DYES AND PIGMENTS

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

Tailoring metal-organic frameworks for adsorption applications

Danny VanpouckeToon VerstraelenMatthias VandichelAn GhyselsKurt LejaeghereVeronique Van Speybroeck

Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence

Danny VanpouckeStefaan CottenierVeronique Van SpeybroeckIsabel Van DriesschePatrick Bultinck

A1 Journal Article in JOURNAL OF THE AMERICAN CERAMIC SOCIETY

The influence of immobilization on the selectivity of Jacobsen-salen complexes

Thomas BogaertsPascal Van Der VoortVeronique Van Speybroeck

Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems

Stijn BillietKevin De BruyckerFrank DriessenHannelore GoossensVeronique Van SpeybroeckJohan WinneFilip Du Prez

A1 Journal Article in NATURE CHEMISTRY

Triazolinediones enabling click and transclick reactions

Stijn BillietKevin De BruyckerHannes HouckFrank DriessenHannelore GoossensVeronique Van SpeybroeckJohan WinneFilip Du Prez

Unraveling the mechanism of the manganese-salen epoxidation

Thomas BogaertsAndy Van Yperen-De DeyneSebastian WoutersDimitri Van NeckPascal Van Der VoortVeronique Van Speybroeck

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

Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots

Michael SluydtsZeger HensVeronique Van SpeybroeckStefaan Cottenier

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

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

Toon VerstraelenVeronique Van SpeybroeckMichel WaroquierPaul W Ayers

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

Toon VerstraelenPW AyersVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

An extended Pareto approach to computational materials design

Kurt LejaeghereStefaan CottenierVeronique Van Speybroeck

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

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

A1 Journal Article in CHEMCATCHEM

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

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

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications

Danny VanpouckeStefaan CottenierVeronique Van SpeybroeckSofie Van DammePatrick BultinckIsabel Van Driessche

Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications

Danny VanpouckeSofie Van DammeStefaan CottenierPatrick BultinckIsabel Van DriesscheVeronique Van Speybroeck

Cationic ring-opening polymerization of 2-propyl-2-oxazolines: understanding structural effects on polymerization behavior based on molecular modeling

Hannelore GoossensSaron CatakMathias GlassnerVictor Retamero De La RosaBryn MonneryFrank De ProftVeronique Van SpeybroeckRichard Hoogenboom

A1 Journal Article in ACS MACRO LETTERS

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

Covalent immobilization of the Jacobsen catalyst on mesoporous phenolic polymer : a highly enantioselective and stable asymmetric epoxidation catalyst

Jeroen De DeckerThomas BogaertsIlke MuylaertSander DelahayeFrederic LynenVeronique Van SpeybroeckAn VerberckmoesPascal Van Der Voort

A1 Journal Article in MATERIALS CHEMISTRY AND PHYSICS

Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆

Kim RijpstraStefaan CottenierMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CRYSTENGCOMM

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

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

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

Thomas BogaertsMatthias VandichelPascal Van Der VoortVeronique Van Speybroeck

DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV

Jelena DurdevicSaron CatakA ShimizuB ChampagneT JunkersD VanderzandeMichel WaroquierVeronique Van Speybroeck

Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields

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

A1 Journal Article in EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

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

Jeroen Van der MynsbruggeJeroen De RidderKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

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

Mn-salen@MIL101(Al) : a heterogeneous, enantioselective catalyst synthesized using a 'bottle around the ship' approach

Thomas BogaertsAndy Van Yperen-De DeyneYing-Ya LiuFrederic LynenVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in CHEMICAL COMMUNICATIONS

Modelling the effect of linker substituents on reactions in MOFs

Matthias VandichelMichel WaroquierVeronique Van Speybroeck

Modulating active sites in MOFs for improved Lewis acid or base catalysis

F VermoorteleP ValvekensA VimontVeronique Van SpeybroeckD De Vos

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 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

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

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

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

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

A1 Journal Article in CARBOHYDRATE POLYMERS

Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas : total versus accessible silanols

Matthias IdeMohamad El-RozEls De CanckAurélie VicenteTom PlanckaertThomas BogaertsIsabel Van DriesscheFrederic LynenVeronique Van SpeybroeckFrédéric Thybault-Starzyk et al.

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ranking the stars : a refined Pareto approach to computational materials design

Kurt LejaeghereStefaan CottenierVeronique Van Speybroeck

A1 Journal Article in PHYSICAL REVIEW LETTERS

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

Ti-functionalized NH₂-MIL-47 : an effective and stable epoxidation catalyst

Karen LeusGauthier VanhaelewynThomas BogaertsYing-Ya LiuMaria Dolores Esquivel MerinoFreddy CallensGuy MarinVeronique Van SpeybroeckHenk VrielinckPascal Van Der Voort

A1 Journal Article in CATALYSIS TODAY

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

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

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

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.

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

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

Toon VerstraelenPW AyersVeronique Van SpeybroeckMichel Waroquier

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

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

Thomas BogaertsMatthias VandichelVeronique Van SpeybroeckPascal Van Der Voort

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

DFT calculations on aziridines within the supermolecule approach

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

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

Entropy-driven chemisorption of NOx on phosphotungstic acid

Steven HeylenLennart JoosTatjana N Parac-VogtVeronique Van SpeybroeckChristine EA KirschhockJohan A Martens

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

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

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Kinetic study on 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

Mechanism of NOx Chemisorption on Solid Phosphotungstic Acid

S HeylenLennart JoosVeronique Van SpeybroeckC KirschhockT Parac-BogtJA Martens

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

Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts

Jeroen Van der MynsbruggeMelina VisurUnni OlsbyePablo BeatoMorten BjorgenVeronique Van SpeybroeckStian Svelle

A1 Journal Article in JOURNAL OF CATALYSIS

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

pH sensitivity of Azo Dyes

Thierry De MeyerLien Van der SchuerenKaren HemelsoetVeronique Van SpeybroeckKaren De Clerck

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

Daria M. TomeckaStefaan CottenierVeronique Van SpeybroeckMichel Waroquier

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

Lennart JoosIvo FilotMichel WaroquierStefaan CottenierVeronique Van SpeybroeckRutger A van Santen

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

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

Synthesis, structural characterization, and catalytic performance of a vanadium-based metal-organic framework (COMOC-3)

Ying-Ya LiuKaren LeusMaciej GrzywaDavid WeinbergerKatrien StrubbeHenk VrielinckRik Van DeunDirk VolkmerVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

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

The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison

Kurt LejaeghereGuido Van OostVeronique Van SpeybroeckStefaan Cottenier

The ground state elemental crystals as a benchmark set for solid state DFT properties

Kurt LejaeghereVeronique Van SpeybroeckGuido Van OostStefaan Cottenier

The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison

Kurt LejaeghereVeronique Van SpeybroeckGuido Van OostStefaan Cottenier

The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy

Kurt LejaeghereVeronique Van SpeybroeckGuido Van OostStefaan Cottenier

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

Lien Van der SchuerenKaren HemelsoetVeronique Van SpeybroeckKaren De Clerck

A1 Journal Article in DYES AND PIGMENTS

The pH-sensitive properties of azo dyes in aqueous environment

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

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

Tuning of CeO₂ buffer layers for coated superconductors through doping

Danny VanpouckeStefaan CottenierVeronique Van SpeybroeckPatrick BultinckIsabel Van Driessche

A1 Journal Article in APPLIED SURFACE SCIENCE

Using density functional theory for estimating force field parameters

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

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

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

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

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

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

Constant load testing with in-situ hydrogen charging on martensitic ultra

Lode DuprezMuhammad ArafinFilip Van den AbeeleNicolas BernierDiego Belato RosadoJonas De MeyVeronique Van Speybroeck

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

Deamidation of peptides: succinimide hydrolysis pathways

Saron CatakBart De SterckRE BuloMichel WaroquierVeronique Van Speybroeck

Density functional theory study of La2Ce2O7 : disordered fluorite versus pyrochlore structure

Danny VanpouckePatrick BultinckStefaan CottenierVeronique Van SpeybroeckIsabel Van Driessche

A1 Journal Article in PHYSICAL REVIEW B

DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV

Saron CatakLaura HermosillaBenoit ChampagneDirk VanderzandeMichel WaroquierVeronique Van Speybroeck

DFT study of La2Ce2O7 : a question of order

Danny VanpouckeVyshnavi NarayananStefaan CottenierVeronique Van SpeybroeckPatrick BultinckIsabel Van Driessche

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

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 kinetic studies of zeolite-catalyzed reactions relevant for the MTO process

Veronique Van Speybroeck

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

Furan-oxidation-triggered inducible DNA cross-linking: acyclic versus cyclic furan-containing building blocks-on the benefit of restoring the cyclic sugar backbone

Kristof StevensDiederica ClaeysSaron CatakSara FigaroliMichal HocekJan M TrompStefan SchurchVeronique Van SpeybroeckAnnemieke Madder

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

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

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

Tuning of CeO2 buffer layers for coated superconductors through metal doping

Danny VanpouckeStefaan CottenierVeronique Van SpeybroeckPatrick BultinckIsabel Van Driessche

Understanding framework flexibility by Monte Carlo simulation

An GhyselsVeronique Van SpeybroeckMichel WaroquierBerend Smit

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

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

A computational approach to the free radical polymerization of acrylates and methacrylates

Isa DegirmenciVeronique Van SpeybroeckViktorya Aviyente

A coordinative saturated vanadium containing metal organic framework that shows a remarkable catalytic activity

Karen LeusIlke MuylaertVeronique Van SpeybroeckGuy MarinPascal Van Der Voort

A detailed study of the catalytic performance of V, Co and Cu MOFs in the oxidation of cyclohexene

Karen LeusIlke MuylaertAn VerberckmoesGuy MarinYing-Ya LiuVeronique Van SpeybroeckPascal Van Der Voort

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

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

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

Development of metal organic frameworks as heterogeneous catalysts

Karen LeusIlke MuylaertMatthias VandichelVeronique Van SpeybroeckGuy MarinPascal Van Der Voort

Development of vanadium-containing metal-organic frameworks as heterogeneous catalysts

Karen LeusM VandichelA VerberckmoesVeronique Van SpeybroeckGuy MarinPascal Van Der Voort

DFT-based elucidation of asparagine deamidation in peptides

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

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

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

First principle kinetics studies of zeolite catalyzed reactions

Veronique Van Speybroeck

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

Matthias VandichelKaren LeusIlke MuylaertPascal Van Der VoortMichel WaroquierVeronique Van Speybroeck

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

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

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 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

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

QM metadynamics study on asparagine deamidation in proteins

Saron CatakBart De SterckMichel WaroquierVeronique Van Speybroeck

QM Metadynamics study on peptide deamidation

Saron CatakBart De SterckRosa E BuloMichel 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

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 calculation of thermodynamic properties of molecules

Veronique Van SpeybroeckRafiqul GaniRobert Johan Meier

A1 Journal Article in CHEMICAL SOCIETY REVIEWS

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

2009

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

Combination of experimental and computational chemistry in the synthesis of new azahetrocycles

Diederica ClaeysChristian StevensVeronique Van Speybroeck

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

Karen HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel 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

Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations

Bart De SterckSaron CatakMichel WaroquierVeronique Van Speybroeck

First principle chemical kinetics in nanoporous materials

Veronique 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

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

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

A1 Journal Article in CHEMOSPHERE

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

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

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

2008

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

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

Karen HemelsoetVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMPHYSCHEM

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 efficient approach for the calculation of frequencies in macromolecules

An GhyselsVeronique Van SpeybroeckDimitri Van NeckBernard R. BrooksMichel 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

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

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 principle chemical kinetics: from gas phase to supramolecular systems

Veronique Van Speybroeck

First principle chemical kinetics: from isolated molecules to supramolecular systems

Veronique Van Speybroeck

Formation mechanisms for new zeolite materials from a molecular modeling perspective

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

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

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

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 Baribefe 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

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

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

Unraveling the Reaction Mechanism of Industrial Processes in Zeolite Catalysis: a Quantum Chemical Approach

David LesthaegheVeronique Van SpeybroeckGuy Marin

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

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

Modeling elementary reactions in coke formation from principles

Veronique Van SpeybroeckKaren HemelsoetD MoranL RadomGuy Marin

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

Bart De MoorE KintMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

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 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

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

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

Extensive DFT study on the failure of direct mechanisms in the zeolite-catalyzed MTO process

D LesthaegheVeronique Van SpeybroeckGuy MarinM Waroquier

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

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

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

Ewald PauwelsVeronique Van SpeybroeckGauthier VanhaelewynFreddy CallensMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

A recent development in computational chemistry: chemical reactions from first principles molecular dynamics simulations

Veronique Van SpeybroeckRJ MEIER

A1 Journal Article in CHEMICAL SOCIETY REVIEWS

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 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

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

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

Micropatterning of polyurethanes with lasers.

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

A1 Journal Article in POLYMER INTERNATIONAL

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

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 WaroquierSandra WautersMark SaeysGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A