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Researcher
Michel Waroquier
Profile
Projects
Publications
Activities
Awards & Distinctions
498
Results
2023
Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates
Pieter Cnudde
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CATALYSIS SCIENCE & TECHNOLOGY
2023
2021
Experimental and theoretical evidence for the promotional effect of acid sites on the diffusion of alkenes through small‐pore zeolites
Pieter Cnudde
Evgeniy A. Redekop
Weili Dai
Natale G. Porcaro
Michel Waroquier
Silvia Bordiga
Michael Hunger
Landong Li
Unni Olsbye
Veronique Van Speybroeck
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2021
2020
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
Simon Bailleul
Karen Dedecker
Pieter Cnudde
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2020
Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors
Pieter Cnudde
Ruben Demuynck
Steven Vandenbrande
Michel Waroquier
German Sastre
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2020
Structural and photophysical properties of various polypyridyl ligands : a combined experimental and computational study
Liesbeth De Bruecker
Jonas Everaert
Pascal Van Der Voort
Christian Stevens
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMPHYSCHEM
2020
2019
A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion
Simon Bailleul
Irina Yarulina
Alexander Hoffman
Abhay Dokania
Edy Abou-Hamad
Abhishek Dutta Chowdhury
Giovanni Pieters
Julianna Hajek
Kristof De Wispelaere
Michel Waroquier
et al.
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2019
Dynamic interplay between defective UiO‐66 and protic solvents in activated processes
Chiara Caratelli
Julianna Hajek
Evert Jan Meijer
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2019
Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
Sven Rogge
Ruben Goeminne
Ruben Demuynck
Juan José Gutiérrez Sevillano
Steven Vandenbrande
Louis Vanduyfhuys
Michel Waroquier
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
ADVANCED THEORY AND SIMULATIONS
2019
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5
Aran Lamaire
Jelle Wieme
Sven Rogge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2019
Pillared-layered metal-organic frameworks for mechanical energy storage applications
Jelle Wieme
Sven Rogge
Pascal G Yot
Louis Vanduyfhuys
Su-Kyung Lee
Jong-San Chang
Michel Waroquier
Guillaume Maurin
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2019
Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals
Sven Rogge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
NATURE COMMUNICATIONS
2019
2018
Ab initio evaluation of Henry coefficients using importance sampling
Steven Vandenbrande
Michel Waroquier
Veronique Van Speybroeck
Toon Verstraelen
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2018
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
Louis Vanduyfhuys
Steven Vandenbrande
Jelle Wieme
Michel Waroquier
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2018
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5
Pieter Cnudde
Kristof De Wispelaere
Louis Vanduyfhuys
Ruben Demuynck
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
ACS CATALYSIS
2018
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
Chiara Caratelli
Julianna Hajek
Sven Rogge
Steven Vandenbrande
Evert Jan Meijer
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMPHYSCHEM
2018
Non-covalent force field expressed in terms of spherical density functions
Toon Verstraelen
Steven Vandenbrande
Farnaz Heidar-Zadeh
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
Paul Ayers
C3
Conference
2018
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework
Julianna Hajek
Chiara Caratelli
Ruben Demuynck
Kristof De Wispelaere
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMICAL SCIENCE
2018
Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
Ruben Demuynck
Jelle Wieme
Sven Rogge
Karen Dedecker
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2018
The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
Sven Rogge
Senne Caroes
Ruben Demuynck
Michel Waroquier
Veronique Van Speybroeck
An Ghysels
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2018
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
Louis Vanduyfhuys
Sven Rogge
Jelle Wieme
Steven Vandenbrande
G Maurin
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
NATURE COMMUNICATIONS
2018
2017
Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”
An Ghysels
Samuel Moors
Karen Hemelsoet
Kristof De Wispelaere
Michel Waroquier
German Sastre
Veronique Van Speybroeck
Correction
2017
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
Pieter Cnudde
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2017
Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
Ruben Demuynck
Sven Rogge
Louis Vanduyfhuys
Jelle Wieme
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2017
Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
Steven Vandenbrande
Toon Verstraelen
Juan José Gutiérrez Sevillano
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2017
Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification
Chiara Caratelli
Julianna Hajek
Francisco G Cirujano
Michel Waroquier
Francesc X Llabres i Xamena
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2017
Reliably modeling the mechanical stability of rigid and flexible metal-organic frameworks
Sven Rogge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
ACCOUNTS OF CHEMICAL RESEARCH
2017
The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
Steven Vandenbrande
Michel Waroquier
Veronique Van Speybroeck
Toon Verstraelen
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2017
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions
Julianna Hajek
Bart Bueken
Michel Waroquier
Dirk De Vos
Veronique Van Speybroeck
A1
Journal Article
in
CHEMCATCHEM
2017
Theoretical tool box for a better catalytic understanding
Michel Waroquier
Kristof De Wispelaere
Julianna Hajek
Sven Rogge
Jeroen Van der Mynsbrugge
Veronique Van Speybroeck
Bookchapter
in
Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection
2017
2016
Ab initio study of the trapping of polonium on noble metals
Kim Rijpstra
Andy Van Yperen-De Deyne
EA Maugeri
J Neuhausen
Michel Waroquier
Veronique Van Speybroeck
Stefaan Cottenier
A1
Journal Article
in
JOURNAL OF NUCLEAR MATERIALS
2016
Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: a computational approach
Tuğba Furuncuoğlu Özaltin
Berkehan Kura
Saron Catak
Hannelore Goossens
Veronique Van Speybroeck
Michel Waroquier
Viktorya Aviyente
A1
Journal Article
in
EUROPEAN POLYMER JOURNAL
2016
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
Jelle Wieme
Louis Vanduyfhuys
Sven Rogge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2016
Minimal basis iterative stockholder : atoms in molecules for force-field development
Toon Verstraelen
Steven Vandenbrande
Farnaz Heidar-Zadeh
Louis Vanduyfhuys
Veronique Van Speybroeck
Michel Waroquier
Paul W Ayers
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2016
On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K
Julianna Hajek
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Pieter Cnudde
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2016
Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
Sven Rogge
Jelle Wieme
Louis Vanduyfhuys
Steven Vandenbrande
Guillaume Maurin
Toon Verstraelen
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY OF MATERIALS
2016
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
Matthias Vandichel
Julianna Hajek
An Ghysels
Arthur De Vos
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CRYSTENGCOMM
2016
2015
A comparison of barostats for the mechanical characterization of metal-organic frameworks
Sven Rogge
Louis Vanduyfhuys
An Ghysels
Michel Waroquier
Toon Verstraelen
G Maurin
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2015
Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects : a theoretical rationalization
Matthias Vandichel
Julianna Hajek
Frederik Vermoortele
Michel Waroquier
Dirk E De Vos
Veronique Van Speybroeck
A1
Journal Article
in
CRYSTENGCOMM
2015
Advances in theory and their application within the field of zeolite chemistry
Veronique Van Speybroeck
Karen Hemelsoet
Lennart Joos
Michel Waroquier
Robert G Bell
C Richard A Catlow
A1
Journal Article
in
CHEMICAL SOCIETY REVIEWS
2015
Au@UiO-66 : a base free oxidation catalyst
Karen Leus
P Concepcion
Matthias Vandichel
M Meledina
A Grirrane
Maria Dolores Esquivel Merino
S Turner
Dirk Poelman
Michel Waroquier
Veronique Van Speybroeck
et al.
A1
Journal Article
in
RSC ADVANCES
2015
Au@UiO-66 : a base free oxidation catalyst
Karen Leus
Patricia Concepcion
Maria Meledina
Matthias Vandichel
Abdessamad Grirrane
Maria Dolores Esquivel Merino
Stuart Turner
Dirk Poelman
Michel Waroquier
Veronique Van Speybroeck
et al.
C3
Conference
2015
Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature
Andy Van Yperen-De Deyne
Kim Rijpstra
Michel Waroquier
Veronique Van Speybroeck
Stefaan Cottenier
A1
Journal Article
in
JOURNAL OF NUCLEAR MATERIALS
2015
Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13
Ines Lezcano-Gonzalez
David S Wragg
Wojciech A Slawinski
Karen Hemelsoet
Andy Van Yperen-De Deyne
Michel Waroquier
Veronique Van Speybroeck
Andrew M Beale
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2015
Elucidating the structural isomerism of fluorescent strigolactone analogue CISA-1
Hannelore Goossens
Thomas Heugebaert
Busra Dereli
Melissa Van Overtveldt
Ozlem Karahan
Ilknur Dogan
Michel Waroquier
Veronique Van Speybroeck
Viktorya Aviyente
Saron Catak
et al.
A1
Journal Article
in
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
2015
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction
Thomas Bogaerts
Louis Vanduyfhuys
Danny Vanpoucke
Jelle Wieme
Michel Waroquier
Pascal Van Der Voort
Veronique Van Speybroeck
A1
Journal Article
in
CRYSTENGCOMM
2015
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol
Marius Westgård Erichsen
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Thomas Deconinck
Michel Waroquier
Stian Svelle
Veronique Van Speybroeck
Unni Olsbye
A1
Journal Article
in
JOURNAL OF CATALYSIS
2015
Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework
Danny Vanpoucke
Kurt Lejaeghere
Veronique Van Speybroeck
Michel Waroquier
An Ghysels
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2015
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks
Julianna Hajek
Matthias Vandichel
Ben Van de Voorde
Bart Bueken
Dirk De Vos
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2015
Normal mode analysis of macromolecular systems with the mobile block Hessian method
An Ghysels
Veronique Van Speybroeck
Dimitri Van Neck
BR Brooks
Michel Waroquier
P1
Conference
2015
PPV polymerization through the Gilch route: diradical character of monomers
JD Nikolic
Sebastian Wouters
J Romanova
A Shimizu
B Champagne
T Junkers
D Vanderzande
Dimitri Van Neck
Michel Waroquier
Veronique Van Speybroeck
et al.
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2015
Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes
Hannelore Goossens
Johan Winne
Sebastian Wouters
Laura Hermosilla
Pierre De Clercq
Michel Waroquier
Veronique Van Speybroeck
Saron Catak
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2015
QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
Louis Vanduyfhuys
Steven Vandenbrande
Toon Verstraelen
Rochus Schmid
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2015
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
An Ghysels
Samuel Moors
Karen Hemelsoet
Kristof De Wispelaere
Michel Waroquier
German Sastre
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2015
2014
Active site engineering of Metal-Organic-Frameworks guided by molecular modeling
Matthias Vandichel
Samuel Moors
Frederik Vermoortele
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2014
Au@UiO-66 : a base free oxidation catalyst
Karen Leus
Patricia Concepcion
Maria Meledina
Matthias Vandichel
Abdessamad Grirrane
Stuart Turner
Dirk Poelman
Michel Waroquier
Veronique Van Speybroeck
Gustaaf Van Tendeloo
et al.
C3
Conference
2014
Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions
P Valvekens
D Jonckheere
T De Baerdemaeker
AV Kubarev
Matthias Vandichel
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
E Smolders
Diederik Depla
et al.
A1
Journal Article
in
CHEMICAL SCIENCE
2014
Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach
Matthias Vandichel
Shyam Prosad Biswas
Karen Leus
Joachim Paier
Joachim Sauer
Toon Verstraelen
Pascal Van Der Voort
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMPLUSCHEM
2014
Charge transfer in polarizable force fields: importance of the electronic kinetic energy
Toon Verstraelen
Paul W Ayers
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2014
Critical analysis of the accuracy of models predicting or extracting liquid structure information
Marc Van Houteghem
An Ghysels
Toon Verstraelen
Ward Poelmans
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2014
Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems
Ines Lezcano-Gonzalez
Upakul Deka
Bjørnar Arstad
Andy Van Yperen-De Deyne
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
Bert M Weckhuysen
Andrew M Beale
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2014
Development of theoretical tools to accurately determine spectroscopic properties using advanced electronic structure methods
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Karen Hemelsoet
Michel Waroquier
Dissertation
2014
Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
Andy Van Yperen-De Deyne
Thierry De Meyer
Ewald Pauwels
An Ghysels
Karen De Clerck
Michel Waroquier
Veronique Van Speybroeck
Karen Hemelsoet
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2014
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability
Toon Verstraelen
Paul W Ayers
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2014
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
Veronique Van Speybroeck
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Matthias Vandichel
Karen Hemelsoet
Michel Waroquier
A1
Journal Article
in
CHEMICAL SOCIETY REVIEWS
2014
Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study
E Verheyen
Lennart Joos
C Martineau
CJ Dawson
C Weidenthaler
W Schmidt
R Yuan
E Breynaert
Veronique Van Speybroeck
Michel Waroquier
et al.
A1
Journal Article
in
MATERIALS HORIZONS
2014
Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites
Pieterjan Valvekens
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
Dirk De Vos
A1
Journal Article
in
JOURNAL OF CATALYSIS
2014
Modeling aldol condensations in UiO-66 type materials
Julianna Hajek
Matthias Vandichel
Frederik Vermoortele
Michel Waroquier
Dirk De Vos
Veronique Van Speybroeck
C3
Conference
2014
New quasi-1D materials: DFT-study of breathing metal-organic frameworks
Danny Vanpoucke
Jan Jaeken
Stijn De Baerdemacker
Kurt Lejaeghere
An Ghysels
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2014
Nucleophile-dependent regio- and stereoselective ring opening of 1-azoniabicyclo[3.1.0]hexane tosylate
Mi-Kyung Ji
Dietmar Hertsen
Doo-Ha Yoon
Heesung Eum
Hannelore Goossens
Michel Waroquier
Veronique Van Speybroeck
Matthias D'hooghe
Norbert De Kimpe
Hyun-Joon Ha
A1
Journal Article
in
CHEMISTRY-AN ASIAN JOURNAL
2014
Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis
Lennart Joos
Ivo AW Filot
Stefaan Cottenier
Emiel JM Hensen
Michel Waroquier
Veronique Van Speybroeck
Rutger A van Santen
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2014
Reactivity of aziridinium salts in different solvents unraveled by a combined theoretical and experimental approach
Hannelore Goossens
Dietmar Hertsen
Karen Mollet
Saron Catak
Matthias D'hooghe
Frank De Proft
Paul Geerlings
Norbert De Kimpe
Michel Waroquier
Veronique Van Speybroeck
Bookchapter
in
Structure, bonding and reactivity of heterocyclic compounds
2014
Solved?: the reductive radiation chemistry of alanine
Ewald Pauwels
Hendrik De Cooman
Michel Waroquier
Eli O Hole
Einar Sagstuen
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2014
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 Piens
Karen Mollet
Hannelore Goossens
Saron Catak
Michel Waroquier
Karl W. Törnroos
Veronique Van Speybroeck
Norbert De Kimpe
Matthias D'hooghe
C3
Conference
2014
Vanadium metal-organic frameworks : structures and applications
Pascal Van Der Voort
Karen Leus
Ying-Ya Liu
Matthias Vandichel
Veronique Van Speybroeck
Michel Waroquier
Shyam Prosad Biswas
A1
Journal Article
in
NEW JOURNAL OF CHEMISTRY
2014
2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials
Louis Vanduyfhuys
Toon Verstraelen
Danny Vanpoucke
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
Toon Verstraelen
PW Ayers
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2013
ACKS2: atom-condensed Kohn Sham DFT approximated to second order
Toon Verstraelen
Veronique Van Speybroeck
Michel Waroquier
Paul W Ayers
C3
Conference
2013
Accurate prediction of ¹H chemical shifts in interstrand cross-linked DNA
Ewald Pauwels
Diederica Claeys
José Martins
Michel Waroquier
Giuseppe Bifulco
Veronique Van Speybroeck
Annemieke Madder
A1
Journal Article
in
RSC ADVANCES
2013
Bipyridine-based nanosized metal-organic framework with tunable luminescence by a postmodification with Eu(III): an experimental and theoretical study
Ying-Ya Liu
Roel Decadt
Thomas Bogaerts
Karen Hemelsoet
Anna Kaczmarek
Dirk Poelman
Michel Waroquier
Veronique Van Speybroeck
Rik Van Deun
Pascal Van Der Voort
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2013
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2013
Computational rationalization of the ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams
Hannelore Goossens
Saron Catak
Karen Mollet
Nicola Piens
Matthias D'hooghe
Norbert De Kimpe
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆
Kim Rijpstra
Stefaan Cottenier
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CRYSTENGCOMM
2013
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV
Jelena Durdevic
Saron Catak
A Shimizu
B Champagne
T Junkers
D Vanderzande
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Design of enantioselective catalysts in MOF architectures : a combined computational and experimental approach
Thomas Bogaerts
Matthias Vandichel
Ying-Ya Liu
Michel Waroquier
Veronique Van Speybroeck
Pascal Van Der Voort
C3
Conference
2013
Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields
Ann De Blieck
Saron Catak
Wouter Debrouwer
Józef Drabowicz
Karen Hemelsoet
Toon Verstraelen
Michel Waroquier
Veronique Van Speybroeck
Christian Stevens
A1
Journal Article
in
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
2013
Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum
Hendrik De Cooman
Joke Keysabyl
Jevgenij Kusakovskij
Andy Van Yperen-De Deyne
Michel Waroquier
Freddy Callens
Henk Vrielinck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2013
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions
Jeroen Van der Mynsbrugge
Jeroen De Ridder
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2013
Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties
Danny Vanpoucke
Shyam Prosad Biswas
Toon Verstraelen
Matthias Vandichel
Sarah Couck
Karen Leus
Ying-Ya Liu
Michel Waroquier
Veronique Van Speybroeck
Joeri Denayer
et al.
C3
Conference
2013
Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics
Toon Verstraelen
Paul W Ayers
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2013
Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations
Karen Hemelsoet
Qingyun Qian
Thierry De Meyer
Kristof De Wispelaere
Bart De Sterck
Bert M Weckhuysen
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2013
Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization
Matthias Vandichel
Frederik Vermoortele
Stijn Cottenie
Dirk E De Vos
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2013
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations
Veronique Van Speybroeck
Karen Hemelsoet
Kristof De Wispelaere
Qingyun Qian
Jeroen Van der Mynsbrugge
Bart De Sterck
BM Weckhuysen
Michel Waroquier
A1
Journal Article
in
CHEMCATCHEM
2013
Modelling the effect of linker substituents on reactions in MOFs
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5
Samuel Moors
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
ACS CATALYSIS
2013
Molecular dynamics simulations as a tool for understanding zeolite nanogrowth and liquid structure
Marc Van Houteghem
Veronique Van Speybroeck
Michel Waroquier
Dissertation
2013
New V-IV-based metal-organic framework having framework flexibility and high CO₂ adsorption capacity
Ying-Ya Liu
Sarah Couck
Matthias Vandichel
Maciej Grzywa
Karen Leus
Shyam Prosad Biswas
Dirk Vollmer
Jorge Gascon
Freek Kapteijn
Joeri FM Denayer
et al.
A1
Journal Article
in
INORGANIC CHEMISTRY
2013
New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3) : synthesis, characterization, and CO2 adsorption properties
Shyam Prosad Biswas
Danny Vanpoucke
Toon Verstraelen
Matthias Vandichel
Sarah Couck
Karen Leus
Ying-Ya Liu
Michel Waroquier
Veronique Van Speybroeck
Joeri FM Denayer
et al.
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2013
On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53
An Ghysels
Louis Vanduyfhuys
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
Berend Smit
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2013
Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid
Isa Degirmenci
Tugba Furuncuoglu Ozaltin
Ozlem Karahan
Veronique Van Speybroeck
Michel Waroquier
Viktorya Aviyente
A1
Journal Article
in
JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY
2013
Room temperature radiation products in trehalose single crystals : EMR and DFT analysis
Hendrik De Cooman
Mihaela Adeluta Tarpan
Henk Vrielinck
Michel Waroquier
Freddy Callens
A1
Journal Article
in
RADIATION RESEARCH
2013
Synthesis modulation as a tool to increase the catalytic activity of metal-organic frameworks: the unique case of UiO-66(Zr)
F Vermoortele
B Bueken
G Le Bars
B Van de Voorde
M Vandichel
K Houthoofd
A Vimont
M Daturi
Michel Waroquier
Veronique Van Speybroeck
et al.
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2013
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 Mollet
Hannelore Goossens
Nicola Piens
Saron Catak
Michel Waroquier
Karl W Tornroos
Veronique Van Speybroeck
Matthias D'hooghe
Norbert De Kimpe
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2013
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 Piens
Karen Mollet
Hannelore Goossens
Saron Catak
Michel Waroquier
Karl W. Törnroos
Veronique Van Speybroeck
Norbert De Kimpe
Matthias D'hooghe
C3
Conference
2013
The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Theoretical thermochemistry of Po interacting with LBE and filter materials
Kim Rijpstra
Andy Van Yperen-De Deyne
Michel Waroquier
Stefaan Cottenier
Veronique Van Speybroeck
C3
Conference
2013
UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics
Karen Hemelsoet
Qingyun Qian
Kristof De Wispelaere
Thierry De Meyer
Andy Van Yperen-De Deyne
Michel Waroquier
Bert M Weckhuysen
Veronique Van Speybroeck
C3
Conference
2013
Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment
Karen Hemelsoet
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMPHYSCHEM
2013
trans effect and trans influence: importance of metal mediated ligand-ligand repulsion
Balazs Pinter
Veronique Van Speybroeck
Michel Waroquier
Paul Geerlings
Frank De Proft
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2013
2012
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies
Veronique Van Speybroeck
Karen Hemelsoet
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Michel Waroquier
Q Qian
BM Weckhuysen
C3
Conference
2012
A new series of V IV based metal-organic frameworks having framework flexibility and high CO2 adsorption capacity
Ying-Ya Liu
Sarah Couck
Matthias Vandichel
Maciej Grzywa
Karen Leus
Shyam Prosad Biswas
Dirk Volkmer
Jorge Gascon
Freek Kapteijn
Joeri FM Denayer
et al.
C3
Conference
2012
ACKS2: atom-condensed Khon Sham DFT approximated to second order
Toon Verstraelen
PW Ayers
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2012
Ab initio parameterized force field for the metal-organic framework MIL-53(Al)
Louis Vanduyfhuys
Toon Verstraelen
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)
Louis Vanduyfhuys
Toon Verstraelen
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)
Louis Vanduyfhuys
Toon Verstraelen
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2012
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
Louis Vanduyfhuys
Toon Verstraelen
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan
Jan Jaeken
A Rivoldini
T Van Hoolst
Veronique Van Speybroeck
Michel Waroquier
Stefaan Cottenier
C3
Conference
2012
Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems
Andy Van Yperen-De Deyne
Ewald Pauwels
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
An REMD and QM/MM study into the sequence effect on asparagine deamidation
Ewald Pauwels
Samuel Moors
Jan Félix
Savvas Savvides
Michel Waroquier
Veronique Van Speybroeck
Saron Catak
C3
Conference
2012
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol
Marc Van Houteghem
Toon Verstraelen
An Ghysels
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2012
Assessment of atomic charge models for gas-phase computations on polypeptides
Toon Verstraelen
Ewald Pauwels
Frank De Proft
Veronique Van Speybroeck
Paul Geerlings
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2012
Bond dissociation & electronegativity equalization
Toon Verstraelen
Paul W Ayers
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2012
Bridging the gap between experiment and theory with first-principles chemical kinetics: unraveling reaction pathways within metal-organic frameworks and zeolites
Matthias Vandichel
Veronique Van Speybroeck
Michel Waroquier
Dissertation
2012
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models
Toon Verstraelen
Sergey V Sukhomlinov
Veronique Van Speybroeck
Michel Waroquier
Konstantin S Smirnov
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2012
Computation of chemical kinetics: olefin producing reaction routes during methanol conversion as a case study
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Computational study on the formation of N-spiro bis-Aziridinium ions and their Nucleophile-induced ring opening reactions
Dietmar Hertsen
Saron Catak
Michel Waroquier
Matthias D'hooghe
Norbert De Kimpe
Veronique Van Speybroeck
C3
Conference
2012
DFT calculations on aziridines within the supermolecule approach
Hannelore Goossens
Saron Catak
Sonja Stanković
Matthias D'hooghe
Norbert De Kimpe
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Design of zeolite by inverse sigma transformation
Elke Verheyen
Lennart Joos
Kristof Van Havenbergh
Eric Breynaert
Natalia Kasian
Elena Gobechiya
Kristof Houthoofd
Charlotte Martineau
Manjel Hinterstein
Francis Taulelle
et al.
A1
Journal Article
in
NATURE MATERIALS
2012
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 Mangelinckx
Bart De Sterck
Filip Colpaert
Saron Catak
Jan Jacobs
Stijn Rooryck
Michel Waroquier
Veronique Van Speybroeck
Norbert De Kimpe
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2012
Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis
Lennart Joos
IAW Filot
Michel Waroquier
Stefaan Cottenier
Veronique Van Speybroeck
RA van Santen
C3
Conference
2012
Effect of the (n +1) residue on peptide deamidation
Saron Catak
Jan Félix
Veronique Van Speybroeck
Michel Waroquier
Ewald Pauwels
C3
Conference
2012
Efficient approach for the computational study of alcohol and nitrile adsorption in H-ZSM-5
Jeroen Van der Mynsbrugge
Karen Hemelsoet
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2012
Electronic effects of linker substitution on Lewis acid catalysis with metal-organic frameworks
Frederik Vermoortele
Matthias Vandichel
Ben Van de Voorde
Rob Ameloot
Michel Waroquier
Veronique Van Speybroeck
Dirk E De Vos
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2012
Electronic modification and controlled defect introduction improve the catalytic activity of Zr-MOFs
Frederik Vermoortele
Ben Van de Voorde
Bart Bueken
Rob Ameloot
Dirk De Vos
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
Louis Vanduyfhuys
Toon Verstraelen
Matthias Vandichel
An Ghysels
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Finding candidate materials for the first wall of fusion reactors by an inverse strategy
Kurt Lejaeghere
Stefaan Cottenier
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Free energy profile of 'breathing' flexible porous frameworks
An Ghysels
Veronique Van Speybroeck
Michel Waroquier
Berend Smit
C3
Conference
2012
Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: a computational approach to the propagation kinetics
Berna Dogan
Saron Catak
Veronique Van Speybroeck
Michel Waroquier
Viktorya Aviyente
A1
Journal Article
in
POLYMER
2012
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system
An Ghysels
Matthias Vandichel
Toon Verstraelen
Monique A van der Veen
Dirk E De Vos
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
THEORETICAL CHEMISTRY ACCOUNTS
2012
Identification of carbonaceous compounds in H-SAPO-34: a combined TDDFT and in-situ spectroscopy study
Karen Hemelsoet
Q Qian
Kristof De Wispelaere
Michel Waroquier
BM Weckhuysen
Veronique Van Speybroeck
C3
Conference
2012
Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach
Andy Van Yperen-De Deyne
Ewald Pauwels
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2012
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology
Jeroen Van der Mynsbrugge
Jeroen De Ridder
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process
Jeroen Van der Mynsbrugge
Jeroen De Ridder
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Mechanistic insight into the cyclohexene epoxidation with VO(acac)₂ and tert-butyl hydroperoxide
Matthias Vandichel
Karen Leus
Pascal Van Der Voort
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2012
Mechanistic investigation of the enantioselective titaniumtartrate catalyst
Thomas Bogaerts
Matthias Vandichel
Michel Waroquier
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2012
Modeling Lewis acid catalyzed reactions in MOFs : how to solve the challenges?
Matthias Vandichel
Frederik Vermoortele
Dirk De Vos
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Molecular modeling of the enantioselective titaniumtartrate catalyst
Thomas Bogaerts
Matthias Vandichel
Michel Waroquier
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2012
Pragmatic band gap calculations as a 'sieve' for experimental tabulations
Daria M. Tomecka
Stefaan Cottenier
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2012
Radiation products at 77 K in trehalose single crystals: EMR and DFT analysis
Mihaela Adeluta Tarpan
Hendrik De Cooman
Eli Olaug Hole
Michel Waroquier
Freddy Callens
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2012
Regioselectivity in the ring opening of non-activated aziridines
Sonja Stanković
Matthias D'hooghe
Saron Catak
Heesung Eum
Michel Waroquier
Veronique Van Speybroeck
Norbert De Kimpe
Hyun-Joon Ha
A1
Journal Article
in
CHEMICAL SOCIETY REVIEWS
2012
Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations
Matthias Vandichel
F Vermoortele
Stijn Cottenie
D De Vos
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Selectivity prediction: making the comparison between extended cluster and periodic calculations
Matthias Vandichel
Frederik Vermoortele
Stijn Cottenie
Dirk De Vos
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Solvent-catalyzed ring-chain-ring tautomerization in axially chiral compounds
Asli Yildirim
FFethiye Aylin Sungur Konuklar
Saron Catak
Veronique Van Speybroeck
Michel Waroquier
Ilknur Dogan
Viktorya Aviyente
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2012
Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized Aziridines and Azetidines
Sonja Stanković
Hannelore Goossens
Saron Catak
Meniz Tezcan
Michel Waroquier
Veronique Van Speybroeck
Matthias D'hooghe
Norbert De Kimpe
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2012
Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
Diederik Vanfleteren
Dimitri Van Neck
Patrick Bultinck
Paul W Ayers
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2012
Structural trends and band gaps within the Al-Zn-O system
Kim Rijpstra
Stefaan Cottenier
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Synthesis, characterization and sorption properties of NH₂-MIL-47
Karen Leus
Sarah Couck
Matthias Vandichel
Gauthier Vanhaelewyn
Ying-Ya Liu
Guy Marin
Isabel Van Driessche
Diederik Depla
Michel Waroquier
Veronique Van Speybroeck
et al.
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2012
Synthesis, characterization, adsorption and catalytic properties of an amino functionalized Metal-Organic Framework : NH2-MIL-47
Karen Leus
S Couck
Thomas Bogaerts
Matthias Vandichel
Ying-Ya Liu
Michel Waroquier
Veronique Van Speybroeck
JFM Denayer
Pascal Van Der Voort
C3
Conference
2012
The conformational sensitivity of iterative stockholder partitioning schemes
Toon Verstraelen
Paul W Ayers
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2012
The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene
Karen Leus
Matthias Vandichel
Ying-Ya Liu
Ilke Muylaert
Jan Musschoot
Steven Pyl
Henk Vrielinck
Freddy Callens
Guy Marin
Christophe Detavernier
et al.
A1
Journal Article
in
JOURNAL OF CATALYSIS
2012
Theorethical thermochemistry of Po interacting with LBE and filter materials
Kim Rijpstra
Andy Van Yperen-De Deyne
Michel Waroquier
Stefaan Cottenier
Veronique Van Speybroeck
C3
Conference
2012
Thermodynamics of 'breathing' of metal-organic frameworks: free energy model for adsorption induced transitions
An Ghysels
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2012
Trans effect: withdrawing electrons from the reactive region
Balazs Pinter
Veronique Van Speybroeck
Michel Waroquier
Paul Geerlings
Frank De Proft
C3
Conference
2012
Using density functional theory for estimating force field parameters
Louis Vanduyfhuys
Toon Verstraelen
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Valence force fields for microporous materials
Toon Verstraelen
Louis Vanduyfhuys
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2012
2011
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47
Karen Leus
Ying-Ya Liu
Matthias Vandichel
Ilke Muylaert
Guy Marin
Michel Waroquier
Veronique Van Speybroeck
Pascal Van Der Voort
C3
Conference
2011
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47
Karen Leus
Matthias Vandichel
Ying-Ya Liu
Guy Marin
Michel Waroquier
Veronique Van Speybroeck
Pascal Van Der Voort
C3
Conference
2011
A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34
Karen Hemelsoet
An Ghysels
Davide Mores
Kristof De Wispelaere
Veronique Van Speybroeck
Bert M Weckhuysen
Michel Waroquier
C3
Conference
2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Bart De Sterck
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Bart De Sterck
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Advanced normal mode analysis for multi-scale modeling
An Ghysels
Benjamin T Miller
Michel Waroquier
Bernard R Brooks
C3
Conference
2011
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures : the Fe-Mo system
Kurt Lejaeghere
Stefaan Cottenier
Serge Claessens
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
PHYSICAL REVIEW B
2011
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 Sakhabutdinova
Andy Van Yperen-De Deyne
Ewald Pauwels
Veronique Van Speybroeck
Henk Vrielinck
Freddy Callens
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2011
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 Houteghem
Toon Verstraelen
Dimitri Van Neck
Christine Kirschhock
Johan A Martens
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2011
Catalytic and molecular separation properties of Zeogrids and Zeotiles
Johan A Marten
Joris Thybaut
Joeri FM Denayer
Sreeprasanth Pulinthanathu Sree
Alexander Aerts
Marie-Françoise Reyniers
Veronique Van Speybroeck
Michel Waroquier
Anita Buekenhoudt
Ivo Vankelecom
et al.
A1
Journal Article
in
CATALYSIS TODAY
2011
Cluster or periodic, static or dynamic: the challenge of calculating the g tensor of the solid-state glycine radical
Ewald Pauwels
James Asher
Martin Kaupp
Michel Waroquier
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
Competitive pathways for peptide deamidation
Saron Catak
Bart De Sterck
RE Bulo
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Competitive reactions of organophosphorus radicals on coke surfaces
Saron Catak
Karen Hemelsoet
Laura Hermosilla
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2011
Controlling the tacticity in the polymerization of N-isopropylacrylamide: a computational study
TA Furuncuoğlu Özaltin
I Değirmenci
V Aviyente
C Atilgan
Bart De Sterck
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
POLYMER
2011
Crystal structure prediction for iron as inner core material in heavy terrestrial planets
Stefaan Cottenier
Matt IJ Probert
Tim Van Hoolst
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
EARTH AND PLANETARY SCIENCE LETTERS
2011
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV
Saron Catak
Laura Hermosilla
Benoit Champagne
Dirk Vanderzande
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Deamidation of peptides: succinimide hydrolysis pathways
Saron Catak
Bart De Sterck
RE Bulo
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Effect of linker substituents on the epoxidation performance of V-MIL-47
Matthias Vandichel
Karen Leus
Ying-Ya Liu
Michel Waroquier
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2011
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective
Jeroen De Ridder
Jeroen Van der Mynsbrugge
Bart De Sterck
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Efficient calculation of QM/MM frequencies with the mobile block hessian
An Ghysels
H Lee III Woodcock
Joseph D Larkin
Benjamin T Miller
Yihan Shao
Jing Kong
Dimitri Van Neck
Veronique Van Speybroeck
Michel Waroquier
Bernard R Brooks
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2011
Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4
H Dixit
N Tandon
Stefaan Cottenier
R Saniz
D Lamoen
B Partoens
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
NEW JOURNAL OF PHYSICS
2011
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
Karen Hemelsoet
An Ghysels
Davide Mores
Kristof De Wispelaere
Veronique Van Speybroeck
Bert M Weckhuysen
Michel Waroquier
A1
Journal Article
in
CATALYSIS TODAY
2011
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
Diederik Vanfleteren
Dieter Ghillemijn
Dimitri Van Neck
Patrick Bultinck
Michel Waroquier
Paul W Ayers
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2011
First principle kinetic studies of zeolite-catalyzed methylation reactions
Veronique Van Speybroeck
Jeroen Van der Mynsbrugge
Matthias Vandichel
Karen Hemelsoet
David Lesthaeghe
An Ghysels
Guy Marin
Michel Waroquier
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2011
First principle study on the kinetics of zeolite-catalyzed methylation reactions
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5
David Lesthaeghe
Jeroen Van der Mynsbrugge
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMCATCHEM
2011
Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion : a combined DFT and experimental study
Karen Hemelsoet
Luis Aramburo
Davide Mores
Veronique Van Speybroeck
Bert Weckhuysen
Michel Waroquier
C3
Conference
2011
Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K
Mihaela Adeluta Tarpan
Hendrik De Cooman
Einar Sagstuen
Michel Waroquier
Freddy Callens
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
Introducing BSSE as an extra energy term in molecular dynamics
Marc Van Houteghem
An Ghysels
Toon Verstraelen
Veronique Van Speybroeck
Michel Waroquier
Christine Kirschhock
Johan Martens
C3
Conference
2011
Investigation of confinement effects on zeolite-catalyzed methylation reactions
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Jeroen De Ridder
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Kinetic study of methylation reactions in zeolites
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Modeling Lewis catalyzed reactions in Metal Organic Frameworks
Matthias Vandichel
Stijn Cottenie
Frederik Vermoortele
Dirk De Vos
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Modeling ring-chain-ring tautomerization of N-(o-aryl)-4-hydroxy-2-oxazolidinone derivatives
A Yıldırım
Saron Catak
Veronique Van Speybroeck
Michel Waroquier
I Doğan
V Aviyente
C3
Conference
2011
Modelling citronellal cyclization in Cu3(BTC)2
Stijn Cottenie
Matthias Vandichel
Frederik Vermoortele
Dirk De Vos
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Molecular modeling of enantioselective catalysis in chiral MOFs
Thomas Bogaerts
Matthias Vandichel
Michel Waroquier
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2011
Molecular modeling of enantioselective catalysis in chiral MOFs
Thomas Bogaerts
Matthias Vandichel
Michel Waroquier
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2011
Monte Carlo simulations to understand 'breathing' phenomenon of metal organic frameworks
An Ghysels
Veronique Van Speybroeck
Michel Waroquier
B Smit
C3
Conference
2011
Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
Bart De Moor
An Ghysels
Marie-Françoise Reyniers
Veronique Van Speybroeck
Michel Waroquier
Guy Marin
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2011
Peptide deamidation : effect of neighboring residues
Saron Catak
Jan Félix
Savvas Savvides
Veronique Van Speybroeck
Michel Waroquier
Ewald Pauwels
C3
Conference
2011
Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study
Hannelore Goossens
Karel Vervisch
Saron Catak
Sonja Stanković
Matthias D'hooghe
Frank De Proft
Paul Geerlings
Norbert De Kimpe
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2011
Reactivity of three-membered heterocyclic rings with respect to sodium methoxide
Hannelore Goossens
Saron Catak
Frank De Proft
Paul Geerlings
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Scope and mechanism of the (4+3) cycloaddition reaction of furfuryl cations
Johan Winne
Saron Catak
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2011
Selective transformation of 2-halomethyl-2-methylaziridines to functionalized aziridines and azetidines
Sonja Stanković
Matthias D'hooghe
Saron Catak
Hannelore Goossens
Michel Waroquier
Veronique Van Speybroeck
Kourosch Abbaspour Tehrani
Norbert De Kimpe
C3
Conference
2011
Si-29 NMR and UV-raman investigation of initial oligomerization reaction pathways in acid-catalyzed silica sol-gel chemistry
Anouschka Depla
David Lesthaeghe
Titus S van Erp
Alexander Aerts
Kristof Houthoofd
Fengtao T Fan
Can Li
Veronique Van Speybroeck
Michel Waroquier
Christine EA Kirschhock
et al.
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2011
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines
Karen Mollet
Saron Catak
Michel Waroquier
Veronique Van Speybroeck
Matthias D'hooghe
Norbert De Kimpe
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2011
Structure prediction in the Zn-Al-O phase diagram
Kim Rijpstra
Stefaan Cottenier
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Synthesis of 3-methoxyazetidines via an aziridine to azetidine rearrangement and theoretical rationalization of the reaction mechanism
Sonja Stanković
Saron Catak
Matthias D'hooghe
Hannelore Goossens
Kourosch Abbaspour Tehrani
Pieter Bogaert
Michel Waroquier
Veronique Van Speybroeck
Norbert De Kimpe
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2011
The significance of parameters in charge equilibration models
Toon Verstraelen
Patrick Bultinck
Veronique Van Speybroeck
PW Ayers
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2011
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34
Karen Hemelsoet
Arno Nollet
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2011
UV-Raman and 29Si NMR spectroscopy investigation of the nature of silicate oligomers formed by acid catalyzed hydrolysis and polycondensation of tetramethylorthosilicate
Anouschka Depla
Elke Verheyen
An Veyfeyken
Marc Van Houteghem
Kristof Houthoofd
Veronique Van Speybroeck
Michel Waroquier
Christine EA Kirschhock
Johan A Martens
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2011
Understanding framework flexibility by Monte Carlo simulation
An Ghysels
Veronique Van Speybroeck
Michel Waroquier
Berend Smit
C3
Conference
2011
Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics
Karen Hemelsoet
Freija De Vleeschouwer
Veronique Van Speybroeck
Frank De Proft
Paul Geerlings
Michel Waroquier
A1
Journal Article
in
CHEMPHYSCHEM
2011
2010
Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition
Karen Hemelsoet
Arno Nollet
Veronique Van Speybroeck
Michel Waroquier
C1
Conference
2010
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion
Matthias Vandichel
David Lesthaeghe
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2010
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites
Jeroen Van der Mynsbrugge
Karen Hemelsoet
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2010
Bond dissociation energies of organophosphorus compounds : an assessment of contemporary ab initio procedures
Karen Hemelsoet
Frederick Van Durme
Veronique Van Speybroeck
Marie-Françoise Reyniers
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2010
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
Diederik Vanfleteren
Dimitri Van Neck
Patrick Bultinck
PW Ayers
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2010
Comparative study of various normal mode analysis techniques based on partial Hessians
An Ghysels
Veronique Van Speybroeck
Ewald Pauwels
Saron Catak
Bernard R Brooks
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2010
Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm
Diederica Claeys
Toon Verstraelen
Ewald Pauwels
Christian Stevens
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2010
Crystalline Fe under TPa pressures: simple or complex?
Stefaan Cottenier
Matt Probert
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2010
DFT-based elucidation of asparagine deamidation in peptides
Saron Catak
Bart De Sterck
Gerald Monard
Manuel F Ruiz-López
Viktorya Aviyente
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2010
Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics
Veronique Van Speybroeck
Louis Vanduyfhuys
Toon Verstraelen
Matthias Vandichel
Jeroen Van der Mynsbrugge
Michel Waroquier
C3
Conference
2010
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics
Louis Vanduyfhuys
Toon Verstraelen
Matthias Vandichel
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
C1
Conference
2010
Direct-effect radiation chemistry of solid-state carbohydrates using EMR and DFT
Hendrik De Cooman
Mihaela Adeluta Tarpan
Ewald Pauwels
Henk Vrielinck
E Sagstuen
Michel Waroquier
Freddy Callens
C3
Conference
2010
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian
An Ghysels
H Lee Woodcock
Yihan Shao
Bernard R Brooks
Dimitri Van Neck
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2010
Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates
Diederica Claeys
Christian Stevens
Bart Roman
Pieter Van de Caveye
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
ORGANIC & BIOMOLECULAR CHEMISTRY
2010
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants
Veronique Van Speybroeck
Jeroen Van der Mynsbrugge
Matthias Vandichel
Karen Hemelsoet
David Lesthaeghe
Michel Waroquier
C3
Conference
2010
Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
Diederik Vanfleteren
Dimitri Van Neck
Patrick Bultinck
Paul W Ayers
Michel Waroquier
C3
Conference
2010
How does alkene epoxidation with TBHP occur in MIL-47?
Matthias Vandichel
Karen Leus
Ilke Muylaert
Pascal Van Der Voort
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2010
Hydrogen radical additions to unsaturated hydrocarbons and the reverse β-scission reactions: modeling of activation energies and pre-exponential factors
Maarten Sabbe
Marie-Françoise Reyniers
Michel Waroquier
Guy Marin
A1
Journal Article
in
CHEMPHYSCHEM
2010
Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study
Ewald Pauwels
Reinout Declerck
Toon Verstraelen
Bart De Sterck
CWM Kay
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2010
Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study
Ewald Pauwels
Reinout Declerck
Toon Verstraelen
Bart De Sterck
Christopher WM Kay
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2010
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective
Matthias Vandichel
Jeroen Van der Mynsbrugge
Toon Verstraelen
Michael Maes
Luc Alaerts
Dirk De Vos
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2010
Intramolecular pi-pi stacking interactions in 2-substituted N,N-dibenzylaziridinium ions and their regioselectivity in nucleophilic ring-opening reactions
Saron Catak
Matthias D'hooghe
Norbert De Kimpe
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2010
Kinetic and mechanistic study on p-quinodimethane formation in the sulfinyl precursor route for the polymerization of poly(p-phenylenevinylene) (PPV)
Laura Hermosilla
Saron Catak
Veronique Van Speybroeck
Michel Waroquier
Joke Vandenbergh
Filip Motmans
Peter Adriaensens
Laurence Lutsen
Thomas Cleij
Dirk Vanderzande
A1
Journal Article
in
MACROMOLECULES
2010
Modeling citronellal cyclization in Cu3BTC2 and UiO-66
Matthias Vandichel
Stijn Cottenie
Frederik Vermoortele
Dirk De Vos
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2010
Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions
Maarten Sabbe
Aäron Vandeputte
Marie-Françoise Reyniers
Michel Waroquier
Guy Marin
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2010
Modeling the solvent effect on the tacticity in the free radical polymerization of methyl methacrylate
Isa Degirmenci
Sükrü Eren
Viktorya Aviyente
Bart De Sterck
Karen Hemelsoet
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
MACROMOLECULES
2010
Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates
Diederica Claeys
Christian Stevens
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2010
On the identity of the radiation-induced stable alanine radical
Ewald Pauwels
Hendrik De Cooman
Michel Waroquier
Eli O Hole
Einar Sagstuen
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2010
Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide : experimental study and theoretical rationalization
Saron Catak
Matthias D'hooghe
Toon Verstraelen
Karen Hemelsoet
Andries Van Nieuwenhove
Hyun-Joon Ha
Michel Waroquier
Norbert De Kimpe
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2010
Oxidation and reduction products of X irradiation at 10 K in sucrose single crystals: radical identification by EPR, ENDOR, and DFT
Hendrik De Cooman
Ewald Pauwels
Henk Vrielinck
Einar Sagstuen
Michel Waroquier
Freddy Callens
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2010
Partitioning of the molecular density matrix over atoms and bonds
Diederik Vanfleteren
Dimitri Van Neck
Patrick Bultinck
Paul W Ayers
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2010
QM Metadynamics study on peptide deamidation
Saron Catak
Bart De Sterck
Rosa E Bulo
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2010
QM metadynamics study on asparagine deamidation in proteins
Saron Catak
Bart De Sterck
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2010
Solvent effects in chemical, biochemical and polymerization reactions, studied with static and dynamic molecular modeling techniques
Bart De Sterck
Veronique Van Speybroeck
Michel Waroquier
Dissertation
2010
Solvent effects on free radical polymerization reactions: the influence of water on the propagation rate of acrylamide and methacrylamide
Bart De Sterck
Roel Vaneerdeweg
Filip Du Prez
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
MACROMOLECULES
2010
Structures of cyclic dipeptides: an X-ray and computational study of cis- and trans-cyclo (Pip-Phe), cyclo (Pro-Phe) and their N-methyl derivatives
Milos Budesinsky
Ivana Cisarova
Jaroslav Podlaha
Frans Borremans
José Martins
Michel Waroquier
Ewald Pauwels
A1
Journal Article
in
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
2010
Systematic study of halide-induced ring opening of 2-substituted aziridinium salts and theoretical rationalization of the reaction pathways
Matthias D'hooghe
Saron Catak
Sonja Stanković
Michel Waroquier
Yongeun Kim
Hyun-Joon Ha
Veronique Van Speybroeck
Norbert De Kimpe
A1
Journal Article
in
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
2010
TAMkin : a versatile package for vibrational analysis and chemical kinetics
An Ghysels
Toon Verstraelen
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND MODELING
2010
The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene
Karen Leus
Ilke Muylaert
Matthias Vandichel
Guy Marin
Michel Waroquier
Veronique Van Speybroeck
Pascal Van Der Voort
C1
Conference
2010
The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison
Toon Verstraelen
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2010
The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation
Karen Leus
Ilke Muylaert
Matthias Vandichel
Guy Marin
Michel Waroquier
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
CHEMICAL COMMUNICATIONS
2010
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C1
Conference
2010
Theoretical study of adsorption complexes in H-ZSM-5
Jeroen Van der Mynsbrugge
Karen Hemelsoet
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2010
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 Mynsbrugge
David Lesthaeghe
Matthias Vandichel
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2010
Which role do excited states play in radiation damage to organic solid-state compounds?
Hendrik De Cooman
Siv G. Aalbergsjø
Ewald Pauwels
E. Sagstuen
E.O. Hole
Freddy Callens
Michel Waroquier
C3
Conference
2010
2009
A combined EMR and DFT study of radiation-induced defects in sucrose and glucose 1-phosphate
Hendrik De Cooman
Freddy Callens
Michel Waroquier
Dissertation
2009
A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions
Bart De Sterck
Veronique Van Speybroeck
Sven Mangelinckx
Guido Verniest
Norbert De Kimpe
Michel Waroquier
A1
Journal Article
in
Journal of Physical Chemistry A
2009
Cleavage of the Oxanorbornene Oxygen Bridge with Lewis Acids: Computation and Experiment
Diederica Claeys
K. Moonen
Bart Roman
Pieter Van de Caveye
Veronique Van Speybroeck
Michel Waroquier
Christian Stevens
C3
Conference
2009
Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals
Mihaela Adeluta Tarpan
Hendrik De Cooman
Ewald Pauwels
Michel Waroquier
E. Sagstuen
Freddy Callens
C3
Conference
2009
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices
Nuriya Sakhabutdinova
Ewald Pauwels
Henk Vrielinck
Freddy Callens
Michel Waroquier
C3
Conference
2009
DFT study on the propagation kinetics of free-radical polymerization of alpha–substituted acrylates
Isa Değirmenci
Viktorya Aviyente
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
MACROMOLECULES
2009
Deactivation of the catalyst during the MTO process from a molecular modeling perspective
Karen Hemelsoet
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2009
Development of an Accurate and Efficient Method for Normal Mode Analysis in Extended Molecular Systems: the Mobile Block Hessian Method
An Ghysels
Michel Waroquier
Dissertation
2009
ENDOR and HYSCORE Analysis and DFT-Assisted Identification of the Third Major Stable Radical in Sucrose Single Crystals X-Irradiated at Room Temperature
Hendrik De Cooman
Ewald Pauwels
Henk Vrielinck
Einar Sagstuen
Sabine Van Doorslaer
Freddy Callens
Michel Waroquier
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2009
Elucidation of radiation-induced processes using DFT calculations
Ewald Pauwels
E Sagstuen
EO Hole
Michel Waroquier
C3
Conference
2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations
Bart De Sterck
Saron Catak
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2009
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective
Karen Hemelsoet
Arno Nollet
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2009
Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2009
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments
Reinout Declerck
Bart De Sterck
Toon Verstraelen
Guido Verniest
Sven Mangelinckx
Jan Jacobs
Norbert De Kimpe
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
Chemistry - A European Journal
2009
Magnetic linear response properties calculations with Gaussian and augmented-plane-wave method
Valery Weber
Marcella Iannuzzi
Samuele Giani
Juerg Hutter
Reinout Declerck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2009
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules
An Ghysels
Veronique Van Speybroeck
Ewald Pauwels
Dimitri Van Neck
Bernard R. Brooks
Michel Waroquier
A1
Journal Article
in
Journal of Chemical Theory and Computation
2009
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters
Hendrik De Cooman
Ewald Pauwels
Henk Vrielinck
E. Sagstuen
Freddy Callens
Michel Waroquier
C3
Conference
2009
Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials
Toon Verstraelen
Veronique Van Speybroeck
Michel Waroquier
Dissertation
2009
Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis
Toon Verstraelen
Bartomiej M Szyja
David Lesthaeghe
Reinout Declerck
Veronique Van Speybroeck
Michel Waroquier
Antonius PJ Jansen
Alexander Aerts
Lana RA Follens
Johan A Martens
et al.
A1
Journal Article
in
TOPICS IN CATALYSIS
2009
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke?
Arno Nollet
Karen Hemelsoet
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2009
Normal mode analysis of macromolecular systems with the Mobile Block Hessian method
An Ghysels
Veronique Van Speybroeck
Dimitri Van Neck
Bernard R. R. Brooks
Michel Waroquier
C1
Conference
2009
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method
An Ghysels
Lee H. Woodcock
Yihan Shao
Bernard R. Brooks
Veronique Van Speybroeck
Dimitri Van Neck
Michel Waroquier
C3
Conference
2009
Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach
An Ghysels
Dimitri Van Neck
Bernard R. Brooks
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2009
Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions : bromide versus hydride
Sae Young Yun
Saron Catak
Won Koo Lee
Matthias D'hooghe
Norbert De Kimpe
Veronique Van Speybroeck
Michel Waroquier
Yongeun Kim
Hyun-Joon Ha
A1
Journal Article
in
CHEMICAL COMMUNICATIONS
2009
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins
Saron Catak
Bart De Sterck
Ewald Pauwels
Gerald Monard
Manuel F. Ruiz-Lopez
Viktorya Aviyente
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2009
Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results
Hendrik De Cooman
Ewald Pauwels
Henk Vrielinck
E. Sagstuen
Michel Waroquier
Freddy Callens
C3
Conference
2009
Resonance stabilization during the group additive modeling of the kinetics of hydrogen abstraction from hydrocarbons
Maarten Sabbe
Aäron Vandeputte
Marie-Françoise Reyniers
Michel Waroquier
Guy Marin
C1
Conference
2009
Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride)
Freija De Vleeschouwer
Alejandro Toro-Labbé
Soledad Gutiérrez-Oliva
Veronique Van Speybroeck
Michel Waroquier
Paul Geerlings
Frank De Proft
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2009
The adsorption behavior of xylene isomers in MIL-47 from a theoretical perspective
Matthias Vandichel
Veronique Van Speybroeck
Luc Alaerts
Dirk De Vos
Michel Waroquier
C3
Conference
2009
The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study
Karen Hemelsoet
Arno Nollet
Matthias Vandichel
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMCATCHEM
2009
The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison
Toon Verstraelen
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
Journal of Chemical Physics
2009
Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2009
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2009
Theoretical insights on methylbenzene side-chain growth in ZSM-5 zeolites for methanol-to-olefin conversion
David Lesthaeghe
Annelies Horré
Michel Waroquier
Guy Marin
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2009
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5
Jeroen Van der Mynsbrugge
David Lesthaeghe
Matthias Vandichel
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2009
Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study
Hendrik De Cooman
Henk Vrielinck
Ewald Pauwels
E. Sagstuen
Michel Waroquier
Freddy Callens
C3
Conference
2009
2008
A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons
Karen Hemelsoet
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMPHYSCHEM
2008
A combined experimental and theoretical investigation of the stereoselectivity in the synthesis of azahetrocyclic phosphonates
Diederica Claeys
Kristof Moonen
Bart Roman
Veronique Van Speybroeck
Michel Waroquier
Christian Stevens
C3
Conference
2008
A complete catalytic cycle for supramolecular methanol-to-olefins conversion by linking theory with experiment
DM MCCANN
David Lesthaeghe
PW KLETNIEKS
DR GUENTHER
MJ HAYMAN
Veronique Van Speybroeck
Michel Waroquier
JF HAW
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2008
Ab initio evaluation of metalated 3-halo-1-azaallylic anions as synthetic building blocks
Bart De Sterck
Veronique Van Speybroeck
Guido Verniest
Sven Mangelinckx
Norbert De Kimpe
Michel Waroquier
C3
Conference
2008
An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities
Freija De Vleeschouwer
Veronique Van Speybroeck
Michel Waroquier
P GEERLINGS
F DE PROFT
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2008
An efficient approach for the calculation of frequencies in macromolecules
An Ghysels
Veronique Van Speybroeck
Dimitri Van Neck
Bernard R. Brooks
Michel Waroquier
C3
Conference
2008
Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals
Karen Hemelsoet
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2008
Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach
An Ghysels
Veronique Van Speybroeck
Toon Verstraelen
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2008
Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors
Maarten Sabbe
Marie-Françoise Reyniers
Veronique Van Speybroeck
Michel Waroquier
Guy Marin
A1
Journal Article
in
CHEMPHYSCHEM
2008
Combined electron magnetic resonance and density functional theory study of 10 K x-irradiated beta-D-Fructose single crystals
Mihaela Adeluta Tarpan
E SAGSTUEN
Ewald Pauwels
Henk Vrielinck
Michel Waroquier
Freddy Callens
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2008
Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations
Reinout Declerck
Michel Waroquier
Dissertation
2008
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study
Ewald Pauwels
Toon Verstraelen
Michel Waroquier
A1
Journal Article
in
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2008
Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations
Ewald Pauwels
Reinout Declerck
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
RADIATION RESEARCH
2008
Experimental and computational study of the conrotatory ring opening of various 3-chloro-2-azetines
Sven Mangelinckx
Veronique Van Speybroeck
Peter Vansteenkiste
Michel Waroquier
Norbert De Kimpe
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2008
First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals
Maarten Sabbe
F DE VLEESCHOUWER
Marie-Françoise Reyniers
Michel Waroquier
Guy Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2008
Formation mechanisms for new zeolite materials from a molecular modeling perspective
Veronique Van Speybroeck
Toon Verstraelen
Peter Vansteenkiste
David Lesthaeghe
Alexander Aerts
Christine E.A. Kirschhock
Johan A. Martens
Michel Waroquier
C3
Conference
2008
Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters
Hendrik De Cooman
Ewald Pauwels
Henk Vrielinck
E SAGSTUEN
Freddy Callens
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2008
Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods
Hendrik De Cooman
Ewald Pauwels
Henk Vrielinck
Freddy Callens
Michel Waroquier
C3
Conference
2008
MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations
Toon Verstraelen
Marc Van Houteghem
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND MODELING
2008
MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth
David Lesthaeghe
Peter Vansteenkiste
Toon Verstraelen
An Ghysels
CEA KIRSCHHOCK
JA MARTENS
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2008
Molecular environment and temperature dependence of hyperfine interactions in sugar crystal radicals from first principles
Reinout Declerck
Ewald Pauwels
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2008
Normal modes in partially optimized molecular systems: the Mobile Block Hessian (MBH) approach
An Ghysels
Veronique Van Speybroeck
Dimitri Van Neck
Bernard R. Brooks
Michel Waroquier
C3
Conference
2008
On the development of a partial vibrational analysis within a QM/MM approach
An Ghysels
Veronique Van Speybroeck
Bernard R. Brooks
Michel Waroquier
C3
Conference
2008
Radiation-Induced Radicals in Glucose-1-phosphate. I. Electron Paramagnetic Resonance and Electron Nuclear Double Resonance Analysis of in situ X-Irradiated Single Crystals at 77 K
Hendrik De Cooman
Gauthier Vanhaelewyn
Ewald Pauwels
E SAGSTUEN
Michel Waroquier
Freddy Callens
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2008
Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms
Ewald Pauwels
Hendrik De Cooman
Gauthier Vanhaelewyn
E SAGSTUEN
Freddy Callens
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2008
Radiation-induced defects in sucrose single crystals, revisited: a combined electron magnetic resonance and density functional theory study
Hendrik De Cooman
Ewald Pauwels
Henk Vrielinck
Anna Dimitrova
N Yordanov
E Sagstuen
Michel Waroquier
Freddy Callens
A1
Journal Article
in
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2008
Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study
Hendrik De Cooman
Ewald Pauwels
Henk Vrielinck
E. Sagstuen
Michel Waroquier
Freddy Callens
C3
Conference
2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
P1
Conference
2008
Schonland ambiguity in the electron nuclear double resonance analysis of hyperfine interactions: Principles and practice
Henk Vrielinck
Hendrik De Cooman
Mihaela Adeluta Tarpan
E SAGSTUEN
Michel Waroquier
F CALLERS
A1
Journal Article
in
JOURNAL OF MAGNETIC RESONANCE
2008
Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting
Sebastien Malengreaux
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2008
Synthesis of tricyclic phosphonopyrrolidines via IMDAF: Experimental and theoretical investigation of the observed stereoselectivity
Diederica Claeys
K Moonen
Bart Roman
VN NEMYKIN
VV ZHDANKIN
Michel Waroquier
Veronique Van Speybroeck
Christian Stevens
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2008
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: Vibrational analysis and comparison with EPR experiments
Ewald Pauwels
Toon Verstraelen
Hendrik De Cooman
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2008
Theoretical investigation of silica nanoparticles in zeolite aggregation
Emmanuel Naziga
David Lesthaeghe
Peter Vansteenkiste
Toon Verstraelen
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites
Matthias Vandichel
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2008
Use of ring-closing metathesis to form trans-fused macrocyclic bis(hydantoins): synthesis and theory
Diederica Claeys
Nicolai Dieltiens
Christian Stevens
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2008
Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks
Karen Hemelsoet
Veronique Van Speybroeck
Kevin Van Geem
Guy Marin
Michel Waroquier
A1
Journal Article
in
MOLECULAR SIMULATION
2008
ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks
Toon Verstraelen
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND MODELING
2008
2007
Ab initio study of free-radical polymerization: Defect structures in poly(vinyl chloride)
Karen Van Cauter
BJ VAN DEN BOSSCHE
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
MACROMOLECULES
2007
Ab initio study of poly(vinyl chloride) propagation kinetics: Head-to-head versus head-to-tail additions
Karen Van Cauter
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMPHYSCHEM
2007
Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions
Maarten Sabbe
Aäron Vandeputte
Marie-Françoise Reyniers
Veronique Van Speybroeck
Michel Waroquier
Guy Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2007
Assessment of Reactivity Descriptors for the Study of Chemical Reactions
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
Dissertation
2007
Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems
An Ghysels
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2007
Density functional theory study of free-radical polymerization of Acrylates and methacrylates: Structure-reactivity relationship
I DEGIRMENCI
D AVCI
V AVIYENTE
K VAN CANTER
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
MACROMOLECULES
2007
Electrophilicity and nucleophilicity index for radicals
Freija De Vleeschouwer
Veronique Van Speybroeck
Michel Waroquier
P GEERLINGS
F DE PROFT
A1
Journal Article
in
ORGANIC LETTERS
2007
Four-membered heterocycles with a carbon-heteroatom exocyclic double bond at the 3-position: Puckering potential and thermodynamic properties
Peter Vansteenkiste
Veronique Van Speybroeck
Guido Verniest
Norbert De Kimpe
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2007
Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis
Karen Hemelsoet
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2007
How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons?
Karen Hemelsoet
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2007
Modeling elementary reactions in coke formation from first principles
Veronique Van Speybroeck
Karen Hemelsoet
Bert Minner
Guy Marin
Michel Waroquier
A1
Journal Article
in
MOLECULAR SIMULATION
2007
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'hooghe
Veronique Van Speybroeck
A VAN NIEUWENHOVE
Michel Waroquier
Norbert De Kimpe
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2007
Refinement of the supramolecular concept in methanol-to-olefin catalysis
David Lesthaeghe
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
P1
Conference
2007
Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals
B PINTER
F DE PROFT
Veronique Van Speybroeck
Karen Hemelsoet
Michel Waroquier
E CHAMORRO
T VESZPREMI
P GEERLINGS
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2007
Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values
Maarten Sabbe
F De Vleeschouwer
Veronique Van Speybroeck
Michel Waroquier
Marie-Françoise Reyniers
Guy Marin
C3
Conference
2007
Surface segregation in CuPt alloys by means of an improved modified embedded atom method
M Schurmans
J Luyten
C Creemers
Reinout Declerck
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW B
2007
Tackling the methanol-to-olefin problem through theoretical calculations : direct mechanisms vs. hydrocarbon pool model
David Lesthaeghe
Bart De Sterck
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
C3
Conference
2007
The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
Toon Verstraelen
Dimitri Van Neck
Paul W Ayers
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2007
The rise and fall of direct mechanisms in methanol-to-olefin catalysis: An overview of theoretical contributions
David Lesthaeghe
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
A1
Journal Article
in
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
2007
Theoretical insights into the propagation kinetics and defect formation of free radical polymerization
Karen Van Cauter
Michel Waroquier
Veronique Van Speybroeck
Dissertation
2007
Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons
Aäron Vandeputte
Maarten Sabbe
Marie-Françoise Reyniers
Veronique Van Speybroeck
Michel Waroquier
Guy Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2007
Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks
Karen Hemelsoet
Veronique Van Speybroeck
Kevin Van Geem
Guy Marin
Michel Waroquier
C1
Conference
2007
Vibrational modes in partially optimized molecular systems
An Ghysels
Dimitri Van Neck
Veronique Van Speybroeck
Toon Verstraelen
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2007
Zeolite shape-selectivity in the gem-methylation of aromatic hydrocarbons
David Lesthaeghe
Bart De Sterck
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2007
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 Vansteenkiste
Toon Verstraelen
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMICAL PHYSICS
2006
Ab initio group contribution method for activation energies of hydrogen abstraction reactions
Mark Saeys
Marie-Françoise Reyniers
Veronique Van Speybroeck
Michel Waroquier
Guy Marin
A1
Journal Article
in
CHEMPHYSCHEM
2006
Ab initio rate coefficients for hydrogen abstraction reactions
Maarten Sabbe
Aäron Vandeputte
Marie-Françoise Reyniers
Veronique Van Speybroeck
Michel Waroquier
Guy Marin
C3
Conference
2006
Ab initio study of free-radical polymerization: Polyethylene propagation kinetics
Karen Van Cauter
Veronique Van Speybroeck
Peter Vansteenkiste
Marie-Françoise Reyniers
Michel Waroquier
A1
Journal Article
in
CHEMPHYSCHEM
2006
An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene
Karen Hemelsoet
D MORAN
Veronique Van Speybroeck
Michel Waroquier
L RADOM
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities
Peter Vansteenkiste
Dimitri Van Neck
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2006
Applicability of the hindered rotor scheme to the puckering mode in four-membered rings
Peter Vansteenkiste
Veronique Van Speybroeck
Guido Verniest
Norbert De Kimpe
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint
Karen Hemelsoet
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2006
Characterization of the electron propagator with a GW-like self-energy in closed-shell atoms
Stijn Verdonck
Dimitri Van Neck
PW AYERS
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW A
2006
Density functional investigation of high-spin XY (X = Cr, Mo, W and Y = C, N, O) molecules
F STEVENS
I CARMICHAEL
Freddy Callens
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
Elementary reactions in the MTO process: are we finally on the right track?
David Lesthaeghe
Bart De Sterck
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
C3
Conference
2006
First-principles calculation of the EPR g tensor in extended periodic systems
Reinout Declerck
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW B
2006
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method : application to radicals embedded in a crystalline environment
Reinout Declerck
Ewald Pauwels
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW B
2006
Formation of structural defects in Poly(Vinyl Chloride): a microscopic investigation
K Van Cauter
B Van Den Bossche
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
C3
Conference
2006
Hydrocarbon bond dissociation enthalpies: From substituted aromatics to polyaromatics
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
A1
Journal Article
in
CHEMPHYSCHEM
2006
Influence of low vibrational modes on molecular partition functions and derived quantities from first principles
Peter Vansteenkiste
Michel Waroquier
Veronique Van Speybroeck
Dissertation
2006
Physisorption of C2-C8 alkenes in H-FAU and H-ZSM-5
Bart De Moor
E Kint
Marie-Françoise Reyniers
Veronique Van Speybroeck
Michel Waroquier
Guy Marin
C3
Conference
2006
Q-band EPR and ENDOR of low temperature X-irradiated beta-D-fructose single crystals
Gauthier Vanhaelewyn
Ewald Pauwels
Freddy Callens
Michel Waroquier
E SAGSTUEN
Paul Matthys
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
Quasiparticle properties in sa density-functional framework
Dimitri Van Neck
S Verdonck
Giovanni Bonny
PW Ayers
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW A
2006
Radiation-induced radicals in alpha-D-glucose : comparing DFT cluster calculations with magnetic resonance experiments
Ewald Pauwels
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2006
Reaction of electrophilic allyl halides with amines: A reinvestigation
Sven Mangelinckx
D COURTHEYN
Roland Verhé
Veronique Van Speybroeck
Michel Waroquier
Norbert De Kimpe
A1
Journal Article
in
SYNTHESIS-STUTTGART
2006
Regio- and stereospecific ring opening of 1,1-dialkyl-2-(aryloxymethyl)aziridinium salts by bromide
Matthias D'hooghe
Veronique Van Speybroeck
Michel Waroquier
Norbert De Kimpe
A1
Journal Article
in
CHEMICAL COMMUNICATIONS
2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process
Bart De Sterck
David Lesthaeghe
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
C3
Conference
2006
Study of rhamnose radicals in the solid state adopting a density functional theory cluster approach
Ewald Pauwels
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
The Rh-ligand bond: RhX (X = C, N, O, F, P and Cl) molecules
F STEVENS
Veronique Van Speybroeck
I CARMICHAEL
Freddy Callens
Michel Waroquier
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2006
The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
Toon Verstraelen
Dimitri Van Neck
P. W. Ayers
Simon Van Speybroeck
Michel Waroquier
P1
Conference
2006
The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
Toon Verstraelen
Dimitri Van Neck
Paul W Ayers
Veronique Van Speybroeck
Michel Waroquier
C3
Conference
2006
Theoretical study on elementary reaction steps in the methanol-to-olefin process
David Lesthaeghe
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
C3
Conference
2006
Theoretical study on elementary reactions in the methanol-to-olefin process
David Lesthaeghe
Bart De Sterck
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
C3
Conference
2006
Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization
David Lesthaeghe
Gaëlla Delcour
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
A1
Journal Article
in
MICROPOROUS AND MESOPOROUS MATERIALS
2006
Theoretical study on the effect of methylene functionalization in zeolites
Gaella Delcour
David Lesthaeghe
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
C3
Conference
2006
Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons
Karen Hemelsoet
Veronique Van Speybroeck
D MORAN
Guy Marin
L RADOM
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process
David Lesthaeghe
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2006
Unexpected four-membered over six-membered ring formation during the synthesis of azaheterocyclic phosphonates: Experimental and theoretical evaluation
Veronique Van Speybroeck
Kristof Moonen
Karen Hemelsoet
Christian Stevens
Michel Waroquier
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2006
What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process?
David Lesthaeghe
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2006
X- (X = O, S) ions in alkali halide lattices through density functional calculations. 1. Substitutional defect models
Franky Stevens
Henk Vrielinck
Veronique Van Speybroeck
F PAUWELS
Freddy Callens
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2006
X- (X = O, S, Se) ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models
Veronique Van Speybroeck
Franky Stevens
Ewald Pauwels
Henk Vrielinck
Freddy Callens
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2006
2005
Ab initio EPR study of S-3(-) and Se-3(-) defects in alkali halides
Franky Stevens
Henk Vrielinck
Freddy Callens
Ewald Pauwels
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2005
Ab initio study of free-radical polymerizations: Cost-effective methods to determine the reaction rates
Veronique Van Speybroeck
Karen Van Cauter
B COUSSENS
Michel Waroquier
A1
Journal Article
in
CHEMPHYSCHEM
2005
Comparative study of kinetics and reactivity indices of free radical polymerization reactions
Karen Van Cauter
Karen Hemelsoet
Veronique Van Speybroeck
Marie-Françoise Reyniers
Michel Waroquier
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2005
DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites
David Lesthaeghe
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2005
Discrete approach to self-consistent GW calculations in an electron gas
Yves Dewulf
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW B
2005
First-principles calculation of EPR parameters in extended periodic systems
Reinout Declerck
Veronique Van Speybroeck
Michel Waroquier
C1
Conference
2005
Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals
Maarten Sabbe
Mark Saeys
Marie-Françoise Reyniers
Guy Marin
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2005
How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?
Peter Vansteenkiste
Veronique Van Speybroeck
Ewald Pauwels
Michel Waroquier
A1
Journal Article
in
CHEMICAL PHYSICS
2005
Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y=O, S and Se) defects in alkali halides
Franky Stevens
Veronique Van Speybroeck
Ewald Pauwels
Henk Vrielinck
Freddy Callens
Michel Waroquier
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2005
N-alkenyl-2-aziridinylmethyl radicals and N-alkenylaminyl radicals in cascade cyclizations to pyrrolizidines and indolizidines
Veronique Van Speybroeck
Norbert De Kimpe
Michel Waroquier
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2005
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 Vansteenkiste
Ewald Pauwels
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2005
Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations
Veronique Van Speybroeck
Ewald Pauwels
Franky Stevens
Freddy Callens
Michel Waroquier
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2005
Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?
Veronique Van Speybroeck
Peter Vansteenkiste
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2005
2004
Ab initio group contribution method for activation energies for radical additions
Mark Saeys
Marie-Françoise Reyniers
Guy Marin
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
AICHE JOURNAL
2004
Calculations of hydrocarbon bond dissociation energies in a computationally efficient way
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
C1
Conference
2004
DFT-EPR study of radiation-induced radicals in alpha-D-glucose
Ewald Pauwels
Veronique Van Speybroeck
Gauthier Vanhaelewyn
Freddy Callens
Michel Waroquier
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2004
Density functional theory as a tool for the structure determination of radiation-induced bioradicals
F DE PROFT
Ewald Pauwels
P LAHORTE
Veronique Van Speybroeck
Michel Waroquier
P GEERLINGS
A1
Journal Article
in
MAGNETIC RESONANCE IN CHEMISTRY
2004
Density functional theory investigation of S-2(-) in KCl: evidence for the existence of a di-vacancy site
Franky Stevens
Henk Vrielinck
Freddy Callens
Michel Waroquier
A1
Journal Article
in
SOLID STATE COMMUNICATIONS
2004
Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites
David Lesthaeghe
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2004
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 Pauwels
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2004
Experimental and theoretical electron magnetic resonance study on radiation-induced radicals in alpha-L-sorbose single crystals
Gauthier Vanhaelewyn
B JANSEN
Ewald Pauwels
E SAGSTUEN
Michel Waroquier
Freddy Callens
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2004
First-principles study of radiation-induced radicals in solid-state amino acids and sugars: confrontation of density-functional calculations with experimental results
Ewald Pauwels
Michel Waroquier
Dissertation
2004
Modeling elementary reactions in coke formation from first principles
Veronique Van Speybroeck
Marie-Françoise Reyniers
Guy Marin
Michel Waroquier
C3
Conference
2004
Modeling elementary reactions in coke formation from first principles
Veronique Van Speybroeck
Marie-Françoise Reyniers
Guy Marin
Michel Waroquier
C1
Conference
2004
Reactivity and aromaticity of polyaromatics in radical cyclization reactions
Veronique Van Speybroeck
Karen Hemelsoet
Michel Waroquier
Guy Marin
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2004
Reactivity indices for radical reactions involving polyaromatics
Karen Hemelsoet
Veronique Van Speybroeck
Guy Marin
F DE PROFT
P GEERLINGS
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2004
2003
Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity
Veronique Van Speybroeck
Michel Waroquier
Y MARTELE
Etienne Schacht
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2003
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes using internal rotations
Peter Vansteenkiste
Veronique Van Speybroeck
Guy Marin
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2003
Ab initio calculations for hydrocarbons : enthalpy of formation, transition state geometry, and activation energy for radical reactions
Mark Saeys
Marie-Françoise Reyniers
Guy Marin
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2003
Ab initio investigation of electron paramagnetic resonance parameters of S-2(-), SSe-, and Se-2(-) radicals in alkali halides
Franky Stevens
Henk Vrielinck
Freddy Callens
Ewald Pauwels
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW B
2003
Ab initio study on elementary radical reactions in coke formation
Veronique Van Speybroeck
Dimitri Van Neck
Michel Waroquier
SANDRA WAUTERS
Mark Saeys
Guy Marin
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2003
Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms
Karel Peirs
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW A
2003
Application of molecular cluster models to study the amino acid L-alpha-alanine and its derived radicals in the crystalline state
Ewald Pauwels
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2003
Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial-vector mesons
Aleksandr Korchin
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C
2003
Nuclear symmetry energy and the neutron skin in neutron-rich nuclei
AEL DIEPERINK
Yves Dewulf
Dimitri Van Neck
Michel Waroquier
V RODIN
A1
Journal Article
in
PHYSICAL REVIEW C
2003
Saturation of nuclear matter and short-range correlations
Yves Dewulf
WH DICKHOFF
Dimitri Van Neck
ER STODDARD
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW LETTERS
2003
Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems
K PEIRS
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2003
2002
Ab initio studies of thermal syn-elimination reactions in carbonates: Effect of structure on reactivity
Veronique Van Speybroeck
Y MARTELE
Etienne Schacht
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2002
Ab initio study of radical reactions: Role of coupled internal rotations on the reaction kinetics (III)
Veronique Van Speybroeck
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2002
Coherent Compton scattering on light nuclei in the Delta-resonance region - art. no. 014613.
Lieven Van Daele
Aleksandr Korchin
Dimitri Van Neck
O SCHOLTEN
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C
2002
Compton scattering on the proton and light nuclei in the Delta-resonance region
O SCHOLTEN
S KONDRATYUK
L VAN DAELE
Dimitri Van Neck
Michel Waroquier
Aleksandr Korchin
A1
Journal Article
in
ACTA PHYSICA POLONICA B
2002
Density-functional study of S-2(-) defects in alkali halides
Franky Stevens
Henk Vrielinck
Freddy Callens
Ewald Pauwels
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW B
2002
Effects of self-consistency in a Green's function description of saturation in nuclear matter
Y DEWULF
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C
2002
Micropatterning of polyurethanes with lasers.
Y MARTELE
Kristof Callewaert
Ives Swennen
K NAESSENS
Roel Baets
Veronique Van Speybroeck
Michel Waroquier
H VAN AERT
P DIERICKX
Etienne Schacht
A1
Journal Article
in
POLYMER INTERNATIONAL
2002
Microscopic study of exchange-correlation functionals in DFT by using Green's function perturbation techniques
K PEIRS
Dimitri Van Neck
Michel Waroquier
C3
Conference
2002
Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions.
V VAN SPEYBROECK
K HEMELSOET
Michel Waroquier
Guy Marin
A2
Journal Article
in
Journal of Computational Methods in Sciences and Engeneering
2002
Self-consistent solution of Dyson's equation up to second order for open-shell atomic systems
K PEIRS
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2002
Tentative structures for the radiation-induced radicals in crystalline beta-D-fructose using density functional theory.
Ewald Pauwels
P LAHORTE
Gauthier Vanhaelewyn
Freddy Callens
F DE PROFT
P GEERLINGS
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2002
The electronegativity equalization method, I : parametrization and validation for atomic charge calculations
Patrick Bultinck
W LANGENAEKER
P LAHORTE
F DE PROFT
P GEERLINGS
Michel Waroquier
JP TOLLENAERE
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2002
The kinetics of cyclization reactions on polyaromatics from first principles.
Veronique Van Speybroeck
Marie-Françoise Reyniers
Guy Marin
Michel Waroquier
A1
Journal Article
in
CHEMPHYSCHEM
2002
Thermodegradable polycarbonates: Effect of substituents on the degradation temperature
Y MARTELE
Veronique Van Speybroeck
Michel Waroquier
Etienne Schacht
A1
Journal Article
in
E-POLYMERS
2002
2001
Ab initio and experimental study on thermally degradable polycarbonates: The effect of substituents on the reaction rates.
Veronique Van Speybroeck
Y MARTELE
Michel Waroquier
Etienne Schacht
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2001
Ab initio study of radical reactions: cyclization pathways for the butylbenzene radical (II).
Veronique Van Speybroeck
Yvan Borremans
Dimitri Van Neck
Michel Waroquier
Sandra Wauters
Mark Saeys
Guy Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2001
Density functional calculations on alanine-derived radicals: Influence of molecular environment on EPR hyperfine coupling constants.
Ewald Pauwels
Veronique Van Speybroeck
Philippe Lahorte
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2001
Improved lower bounds for the ground-state energy of many-body systems
Dimitri Van Neck
Yves Dewulf
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW A
2001
Reply to 'Comment on "Radiative proton-deuteron capture in a gauge invariant relativistic model"'
Aleksandr Korchin
Dimitri Van Neck
O Scholten
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C
2001
Self-consistent solution of Dyson's equation up to second order for atomic systems.
Dimitri Van Neck
Karel Peirs
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2001
Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation.
Yves Dewulf
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
PHYSICS LETTERS B
2001
υ-representability of one-body density matrices
Dimitri Van Neck
Michel Waroquier
Karel Peirs
Veronique Van Speybroeck
Yves Dewulf
A1
Journal Article
in
PHYSICAL REVIEW A
2001
2000
Ab initio study of radical addition reactions : addition of a primary ethylbenzene radical to ethene (I)
Veronique Van Speybroeck
Dimitri Van Neck
Michel Waroquier
Sandrine Wauters
Mark Saeys
G. B. Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2000
Ab initio study of radical addition reactions: addition of a primary ethyl-benzene radical to ethene (I).
Veronique Van Speybroeck
Dimitri Van Neck
Michel Waroquier
Sandra Wauters
Mark Saeys
Guy Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2000
1999
Radiative proton-deuteron capture in a gauge invariant relativistic model
Aleksandr Korchin
Dimitri Van Neck
O Scholten
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1999
1998
Center-of-mass effects on the quasihole spectroscopic factors in the O-16(e,e ' p) reaction.
Dimitri Van Neck
Michel Waroquier
AEL DIEPERINK
SC PIEPER
VR PANDHARIPANDE
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1998
Production of e(+)e(-) pairs in proton-deuteron capture to He-3.
Aleksandr Korchin
Dimitri Van Neck
Michel Waroquier
O SCHOLTEN
AEL DIEPERINK
A1
Journal Article
in
PHYSICS LETTERS B
1998
Single-particle properties in self-bound systems.
Dimitri Van Neck
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1998
1997
Electroinduced two-nucleon knockout and correlations in nuclei
Jan Ryckebusch
Veerle Van Der Sluys
Kristiaan Heyde
Heidi Holvoet
Wim Van Nespen
Michel Waroquier
Marc Vanderhaeghen
A1
Journal Article
in
NUCLEAR PHYSICS A
1997
Long-range correlations in finite nuclei: Comparison of two self-consistent treatments.
Yves Dewulf
Dimitri Van Neck
Lieven Van Daele
Michel Waroquier
A1
Journal Article
in
PHYSICS LETTERS B
1997
Nuclear overlap functions determined by the asymptotic behavior of the one-body density matrix.
Dimitri Van Neck
Lieven Van Daele
Yves Dewulf
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1997
Nucleon-nucleon correlations and the Coulomb Displacement Energy.
Dimitri Van Neck
Michel Waroquier
Kristiaan Heyde
A1
Journal Article
in
ACTA PHYSICA HUNGARICA NEW SERIES-HEAVY ION PHYSICS
1997
Systematic study of Coulomb distortion effects in exclusive (e,e'p) reactions.
Veerle Van Der Sluys
Kristiaan Heyde
Jan Ryckebusch
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1997
1996
Exclusive (e,e'p) reaction at high missing momenta.
Veerle Van Der Sluys
Jan Ryckebusch
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1996
Multinucleon mechanisms in (gamma,N) and (gamma,NN) reactions - Reply.
Jan Ryckebusch
L MACHENIL
M VANDERHAEGHEN
Veerle Van Der Sluys
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1996
Natural orbitals, overlap functions, and mean-field orbitals in an exactly solvable A-body system.
Dimitri Van Neck
AEL DIEPERINK
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1996
Single-particle properties in an exactly solvable A-body system.
Dimitri Van Neck
AEL DIEPERINK
Michel Waroquier
A1
Journal Article
in
ZEITSCHRIFT FUR PHYSIK A-HADRONS AND NUCLEI
1996
1995
2-BODY CURRENTS IN INCLUSIVE ELECTRON-SCATTERING.
Veerle Van Der Sluys
Jan Ryckebusch
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1995
Pion photoproduction through the Delta resonance region: Relativistic versus non-relativistic unitary models.
M VANDERHAEGHEN
Kristiaan Heyde
Jan Ryckebusch
Michel Waroquier
A1
Journal Article
in
NUCLEAR PHYSICS A
1995
SHORT-RANGE CORRELATIONS IN (E,E'P) AND (E,E'PP) REACTIONS ON COMPLEX NUCLEI.
Jan Ryckebusch
M VANDERHAEGHEN
Kristiaan Heyde
Michel Waroquier
A1
Journal Article
in
PHYSICS LETTERS B
1995
1994
2-NUCLEON KNOCKOUT CONTRIBUTIONS TO THE C-12(E,E'P) REACTION IN THE DIP AND DELTA(1232) REGIONS.
Jan Ryckebusch
Veerle Van Der Sluys
Michel Waroquier
LJHM KESTER
WHA HESSELINK
E JANS
A ZONDERVAN
A1
Journal Article
in
PHYSICS LETTERS B
1994
EFFECTS OF MESON-EXCHANGE CURRENTS ON THE ((E)OVER-RIGHT-ARROW, E'P) STRUCTURE FUNCTIONS.
Veerle Van Der Sluys
Jan Ryckebusch
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1994
Effects of the final-state interaction in (gamma, Pn) and (gamma pp) processes.
Jan Ryckebusch
Marc Vanderhaeghen
L MACHENIL
Michel Waroquier
A1
Journal Article
in
NUCLEAR PHYSICS A
1994
MULTINUCLEON MECHANISMS IN (GAMMA,N) AND (GAMMA-NN) REACTIONS.
Jan Ryckebusch
L MACHENIL
Marc Vanderhaeghen
Veerle Van Der Sluys
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1994
ON MESON-EXCHANGE AND DELTA-ISOBAR CURRENTS IN THE 2-NUCLEON PHOTOABSORPTION MECHANISM.
M VANDERHAEGHEN
L MACHENIL
Jan Ryckebusch
Michel Waroquier
A1
Journal Article
in
NUCLEAR PHYSICS A
1994
1993
ABSORPTION MECHANISMS IN PHOTON-INDUCED 2-BODY KNOCKOUT.
L MACHENIL
M VANDERHAEGHEN
Jan Ryckebusch
Michel Waroquier
A1
Journal Article
in
PHYSICS LETTERS B
1993
FRAGMENTATION OF SINGLE-PARTICLE STRENGTH IN SPHERICAL OPEN-SHELL NUCLEI - APPLICATION TO THE SPECTRAL FUNCTIONS IN ND-142.
Veerle Van Der Sluys
Dimitri Van Neck
Michel Waroquier
Jan Ryckebusch
A1
Journal Article
in
NUCLEAR PHYSICS A
1993
ON THE RELATIONSHIP BETWEEN SINGLE-PARTICLE OVERLAP FUNCTIONS, NATURAL ORBITALS AND THE ONE-BODY DENSITY-MATRIX FOR MANY-FERMION SYSTEMS.
Dimitri Van Neck
Michel Waroquier
Kristiaan Heyde
A1
Journal Article
in
PHYSICS LETTERS B
1993
PROTON HOLE STATES IN PB-208, STUDIED BY MEANS OF A SELF-CONSISTENT SOLUTION OF THE 2ND-ORDER DYSON EQUATION FOR SINGLE-PARTICLE PROPAGATORS.
Dimitri Van Neck
Michel Waroquier
Veerle Van Der Sluys
Kristiaan Heyde
A1
Journal Article
in
NUCLEAR PHYSICS A
1993
1992
DO PROTON NEUTRON PAIRS BEHAVE LIKE QUASIDEUTERONS IN THE PHOTOABSORPTION PROCESS.
Jan Ryckebusch
L MACHENIL
M VANDERHAEGHEN
Michel Waroquier
A1
Journal Article
in
PHYSICS LETTERS B
1992
MESON EXCHANGE CURRENTS AND HIGH-RESOLUTION (GAMMA,P) REACTIONS.
Jan Ryckebusch
Kristiaan Heyde
L MACHENIL
Dirk Ryckbosch
M VANDERHAEGHEN
Michel Waroquier
A1
Journal Article
in
PHYSICAL REVIEW C-NUCLEAR PHYSICS
1992
Occupation numbers in a shell-model approach.
Dimitri Van Neck
Michel Waroquier
Veerle Van Der Sluys
Jan Ryckebusch
A1
Journal Article
in
PHYSICS LETTERS B
1992
1983
g-Boson excitations in the interacting boson model
Kristiaan Heyde
P Van Isacker
Michel Waroquier
G Wenes
Y Gigase
J Stachel
A1
Journal Article
in
NUCLEAR PHYSICS A
1983
Do proton-neutron pairs behave like quasideuterons in the photoabsorption process ? Phys. Lett., B291, (1992), 213.
Jan Ryckebusch
Lars Machenil
Marc Vanderhaeghen
Michel Waroquier
[0-9]{2}
Exclusive (e,e'p) reactions at high missing momenta. Phys. Rev. C54 ( 1996) 1322.
Veerle Van Der Sluys
Jan Ryckebusch
Michel Waroquier
[0-9]{2}
Meson exchange currents and high-resolution (y,p) reactions. Phys. Rev., C46, (1992), R829.
Jan Ryckebusch
Kristiaan Heyde
Lars Machenil
Dirk Ryckbosch
Marc Vanderhaeghen
Michel Waroquier
[0-9]{2}
Photonuclear Reactions Progress Report 1991-1992. Research Summaries of the '1992 Gordon Research Conference on Photonuclear Reactions' (Tilton, NH, USA, August 10-14, 1992) Ed. Saskatchewan Accelerator Laboratory, Saskatoon, Canada (1992), 169.
J DIAS
Dirk Ryckbosch
Caroline Van Den Abeele
Robert Van de Vyver
Luc Van Hoorebeke
Kristiaan Heyde
Lars Machenil
Marc Vanderhaeghen
Veerle Van Der Sluys
Jan Ryckebusch
et al.
C1
Conference
Pion photoproduction through the A resonance region: relativistic versus non relativistic unitary models. Nucl. Phys. A595 (1995), 219.
Marc Vanderhaeghen
Kristiaan Heyde
Jan Ryckebusch
Michel Waroquier
[0-9]{2}
Reply to 'Comment on multinucleon mechanisms in (y,N) and (y,NN) reactions'. Phys. Rev. C54 ( 1996) 3313.
Jan Ryckebusch
Lars Machenil
Marc Vanderhaeghen
Veerle Van Der Sluys
Michel Waroquier
[0-9]{2}
Short-range correlations in (e.e'p) and (e,e'pp) reactions on complex nuclei. Phys. Lett. B35O &1995), 1.
Jan Ryckebusch
Marc Vanderhaeghen
Kristiaan Heyde
Michel Waroquier
[0-9]{2}
Single-particle properties in an exactly solvable A-body system. Z.Phys. A355(1996) 107.
Dimitri Van Neck
AEL DIEPERINK
Michel Waroquier
[0-9]{2}
Two-body currents in inclusive electron scattering. Phys. Revev. C51 (1995), 2664.
J VAN DER SLUYS
V RYCKEBUSCH
Michel Waroquier
[0-9]{2}