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Researcher
Veronique Van Speybroeck
Profile
Projects
Publications
Activities
Awards & Distinctions
696
Results
2025
Totally conjugated and coplanar covalent organic frameworks as photocatalysts for water purification: Reduction of Cr (VI) while oxidizing water borne organic pollutants
Linyang Wang
Jeet Chakraborty
Kuber Singh Rawat
Maojun Deng
Jiamin Sun
Yifan Wang
Veronique Van Speybroeck
Pascal Van Der Voort
U
Journal Article
in
Separation and Purification Technology
2025
2024
A computational understanding of nuclear quantum effects and the structural organisation of confined water in nanoporous materials
Aran Lamaire
Veronique Van Speybroeck
Dissertation
2024
Computational protocol for the spectral assignment of NMR resonances in covalent organic frameworks
Siebe Vanlommel
Sander Borgmans
C. Vinod Chandran
Sambhu Radhakrishnan
Pascal Van Der Voort
Eric Breynaert
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2024
Development of porous organic polymers as metal-free photocatalysts for the aromatization of N-heterocycles
Maarten Debruyne
Nathan Raeymackers
Henk Vrielinck
Sambhu Radhakrishnan
Eric Breynaert
Maxime Delaey
Andreas Laemont
Karen Leus
Jonas Everaert
Hannes Rijckaert
et al.
A1
Journal Article
in
CHEMCATCHEM
2024
Following the dynamics of industrial catalysts under operando conditions
Veronique Van Speybroeck
A1
Journal Article
in
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
2024
Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations
Rama Oktavian
Ruben Goeminne
Lawson T. Glasby
Ping Song
Racheal Huynh
Omid Taheri Qazvini
Omid Ghaffari-Nik
Nima Masoumifard
Joan L. Cordiner
Pierre Hovington
et al.
A1
Journal Article
in
NATURE COMMUNICATIONS
2024
High-throughput screening of covalent organic frameworks for carbon capture using machine learning
Juul De Vos
Siddharth Ravichandran
Sander Borgmans
Louis Vanduyfhuys
Pascal Van Der Voort
Sven Rogge
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY OF MATERIALS
2024
High-throughput screening of covalent organic frameworks for clean energy applications
Juul De Vos
Veronique Van Speybroeck
Sven Rogge
Pascal Van Der Voort
Dissertation
2024
In-Depth Thermodynamic and Kinetic Analysis of Ethane Diffusion in ZIF-8
Bernd Schmidt
Pieter Cnudde
Veronique Van Speybroeck
Louis Vanduyfhuys
U
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2024
Investigation of the octahedral network structure in formamidinium lead bromide nanocrystals by low-dose scanning transmission electron microscopy
Nadine J. Schrenker
Tom Braeckevelt
Annick De Backer
Nikolaos Livakas
Chu-Ping Yu
Thomas Friedrich
Maarten B. J. Roeffaers
Johan Hofkens
Johan Verbeeck
Liberato Manna
et al.
A1
Journal Article
in
NANO LETTERS
2024
Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime
Siddharth Ravichandran
Mahsa Najafi
Ruben Goeminne
Joeri F. M. Denayer
Veronique Van Speybroeck
Louis Vanduyfhuys
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2024
The Operando Nature of Isobutene Adsorbed in Zeolite H‐SSZ‐13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy
Massimo Bocus
Sander Vandenhaute
Veronique Van Speybroeck
U
Journal Article
in
Angewandte Chemie International Edition
2024
The application of porous organic polymers as metal free photocatalysts in organic synthesis
Maarten Debruyne
Pascal Van Der Voort
Veronique Van Speybroeck
Christian Stevens
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2024
The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions
Jenna Mancuso
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2024
Theoretical understanding and insights on flexible metal–organic frameworks
Louis Vanduyfhuys
M. Wahiduzzaman
Sven Rogge
G. Maurin
Veronique Van Speybroeck
Bookchapter
in
Flexible metal–organic frameworks : structural design, synthesis and properties
2024
Turning carbon dioxide into dialkyl carbonates through guanidinium-assisted SN2 N2 ion-pair process
Juliette Delcorps
Kuber Singh Rawat
Mathilde Wells
Emna Ben Ayed
Bruno Grignard
Christophe Detrembleur
Bertrand Blankert
Pascal Gerbaux
Veronique Van Speybroeck
Olivier Coulembier
A1
Journal Article
in
CELL REPORTS PHYSICAL SCIENCE
2024
Unraveling the mechanisms of zirconium metal-organic frameworks-based mixed-matrix membranes preventing polysulfide shuttling
Wenqing Lu
Zhenfeng Pang
Aran Lamaire
Fu Liu
Shan Dai
Moises L. Pinto
Rezan Demir-Cakan
Kong Ooi Tan
Veronique Van Speybroeck
Vanessa Pimenta
et al.
A2
Journal Article
in
SMALL SCIENCE
2024
2023
A critical assessment on calculating vibrational spectra in nanostructured materials
Alexander Hoffman
Wim Temmerman
Emma Campbell
Alessandro Ali Damin
Ines Lezcano-Gonzalez
Andrew M. Beale
Silvia Bordiga
Johan Hofkens
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2023
A recyclable rhodium catalyst anchored onto a bipyridine covalent triazine framework for transfer hydrogenation of N-heteroarenes in water
Jonas Everaert
Karen Leus
Hannes Rijckaert
Maarten Debruyne
Kristof Van Hecke
Rino Morent
Nathalie De Geyter
Veronique Van Speybroeck
Pascal Van Der Voort
Christian Stevens
A1
Journal Article
in
GREEN CHEMISTRY
2023
Absorbing stress via molecular crumple zones : strain engineering flexibility into the rigid UiO-66 material
Sven Rogge
Sander Borgmans
Veronique Van Speybroeck
A1
Journal Article
in
MATTER
2023
Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites
Jos Teunissen
Tom Braeckevelt
Irina Skvortsova
Jinhui Guo
Bapi Pradhan
Elke Debroye
Maarten B. J. Roeffaers
Johan Hofkens
Sandra Van Aert
Sara Bals
et al.
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2023
Analysing the potential of the selective dissolution of elastane from mixed fiber textile waste
Kim Phan
Sibel Ügdüler
Lies Harinck
Ruben Denolf
Martijn Roosen
Galahad O'Rourke
Dirk De Vos
Veronique Van Speybroeck
Karen De Clerck
Steven De Meester
A1
Journal Article
in
RESOURCES CONSERVATION AND RECYCLING
2023
Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions
Veronique Van Speybroeck
A1
Journal Article
in
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
2023
DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
Ruben Goeminne
Louis Vanduyfhuys
Veronique Van Speybroeck
Toon Verstraelen
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2023
Development of porous organic polymers as heterogeneous photocatalysts
Maarten Debruyne
Christian Stevens
Veronique Van Speybroeck
Dissertation
2023
Dynamic evolution of catalytic active sites within zeolite catalysis
Massimo Bocus
Samuel Neale
Pieter Cnudde
Veronique Van Speybroeck
Bookchapter
in
Comprehensive inorganic chemistry III
2023
Engineering of phenylpyridine- and bipyridine-based covalent organic frameworks for photocatalytic tandem aerobic oxidation/povarov cyclization
Maarten Debruyne
Sander Borgmans
Sambhu Radhakrishnan
Eric Breynaert
Henk Vrielinck
Karen Leus
Andreas Laemont
Juul De Vos
Kuber Singh Rawat
Siebe Vanlommel
et al.
A1
Journal Article
in
ACS APPLIED MATERIALS & INTERFACES
2023
Exploring the charge storage dynamics in donor–acceptor covalent organic frameworks based supercapacitors by employing ionic liquid electrolyte
Amrita Chatterjee
Jiamin Sun
Kuber Singh Rawat
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
SMALL
2023
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks
Sander Borgmans
Sven Rogge
Juul De Vos
Pascal Van Der Voort
Veronique Van Speybroeck
A1
Journal Article
in
COMMUNICATIONS CHEMISTRY
2023
In-depth computational characterization of the structure and dynamics in covalent organic frameworks
Sander Borgmans
Veronique Van Speybroeck
Sven Rogge
Dissertation
2023
Machine learning potentials for metal-organic frameworks using an incremental learning approach
Sander Vandenhaute
Maarten Cools-Ceuppens
Simon DeKeyser
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
NPJ COMPUTATIONAL MATERIALS
2023
Materials for a changing planet
Veronique Van Speybroeck
Guillaume Maurin
Editorial material
2023
Microscopic linker distribution in mixed-linker zeolitic imidazolate frameworks via computational raman spectroscopy : implications for gas separation
Alexander Hoffman
João Marreiros
Sven Rogge
Rob Ameloot
Veronique Van Speybroeck
A1
Journal Article
in
ACS APPLIED NANO MATERIALS
2023
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
Massimo Bocus
Ruben Goeminne
Aran Lamaire
Maarten Cools-Ceuppens
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
NATURE COMMUNICATIONS
2023
OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking
Sander Borgmans
Sven Rogge
Louis Vanduyfhuys
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2023
On the prediction of spectroscopic fingerprints of Co2+ complexes relevant for the ZIF nucleation process
Liesbeth De Bruecker
Matthias Filez
Veronique Van Speybroeck
A1
Journal Article
in
INORGANIC CHEMISTRY
2023
Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations
Veronique Van Speybroeck
Massimo Bocus
Pieter Cnudde
Louis Vanduyfhuys
A1
Journal Article
in
ACS CATALYSIS
2023
Phosphorus covalent triazine framework-based nanomaterials for electrocatalytic hydrogen evolution reaction
Himanshu Jena
Chidharth Krishnaraj
Biraj Kanta Satpathy
Kuber Singh Rawat
Karen Leus
Savita Kaliya Perumal Veerapandian
Rino Morent
Nathalie De Geyter
Veronique Van Speybroeck
Debabrata Pradhan
et al.
A1
Journal Article
in
ACS APPLIED NANO MATERIALS
2023
Pyrene‐based covalent organic frameworks for photocatalytic hydrogen peroxide production
Jiamin Sun
Himanshu Jena
Chidharth Krishnaraj
Kuber Singh Rawat
Sara Abednatanzi
Jeet Chakraborty
Andreas Laemont
Wanlu Liu
Hui Chen
Ying-Ya Liu
et al.
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2023
Quantum free energy profiles for molecular proton transfers
Aran Lamaire
Maarten Cools-Ceuppens
Massimo Bocus
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2023
Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework
Kirill Titov
Matthew R. Ryder
Aran Lamaire
Zhixin Zeng
Abhijeet K. Chaudhari
James Taylor
E. M. Mahdi
Sven Rogge
Sanghamitra Mukhopadhyay
Svemir Rudic
et al.
A1
Journal Article
in
PHYSICAL REVIEW MATERIALS
2023
ReDD-COFFEE : a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings
Juul De Vos
Sander Borgmans
Pascal Van Der Voort
Sven Rogge
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2023
Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime
Siddharth Ravichandran
Louis Vanduyfhuys
Veronique Van Speybroeck
C3
Conference
2023
Simulations in the era of exascale computing
Choongseok Chang
Volker L. Deringer
Kalpana S. Katti
Veronique Van Speybroeck
Christopher M. Wolverton
Editorial material
2023
Spectroscopic fingerprint of electronic excitations in nanoporous frameworks and transition metal complexes
Liesbeth De Bruecker
Veronique Van Speybroeck
Dissertation
2023
Super-oxidizing covalent triazine framework electrocatalyst for two-electron water oxidation to H2O2
Ruqia Khan
Jeet Chakraborty
Kuber Singh Rawat
Rino Morent
Nathalie De Geyter
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2023
Synthesis and application of covalent triazine frameworks in heterogeneous catalysis
Jonas Everaert
Christian Stevens
Veronique Van Speybroeck
Dissertation
2023
The electrophilic aromatic bromination of benzenes : mechanistic and regioselective insights from density functional theory
Xavier Deraet
Eline Desmedt
Ruben Van Lommel
Veronique Van Speybroeck
Frank De Proft
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2023
The role of phonons in switchable MOFs : a model material perspective
Alexander Hoffman
Irena Senkovska
Leila Abylgazina
Volodymyr Bon
Veronika Grzimek
Anna Maria Dominic
Margarita Russina
Marvin A. Kraft
Inez Weidinger
Wolfgang G. Zeier
et al.
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2023
Towards state-of-the-art molecular simulations for an accurate modeling of intricate zeolite-catalyzed reactions
Massimo Bocus
Veronique Van Speybroeck
Dissertation
2023
Understanding the phase transition mechanism in the lead halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy
Alexander Hoffman
Rafikul Ali Saha
Sander Borgmans
Pascal Puech
Tom Braeckevelt
Maarten B. J. Roeffaers
Julian A. A. Steele
Johan Hofkens
Veronique Van Speybroeck
A1
Journal Article
in
APL MATERIALS
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
Unraveling phase transformations and reactivity in functional nanostructured materials using computational vibrational spectroscopy
Alexander Hoffman
Veronique Van Speybroeck
Dissertation
2023
2022
A comparative theoretical study on the solvent dependency of anthocyanin extraction profiles
Kim Phan
Elias Van Den Broeck
Katleen Raes
Karen De Clerck
Veronique Van Speybroeck
Steven De Meester
A1
Journal Article
in
JOURNAL OF MOLECULAR LIQUIDS
2022
A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides
Clément Jacob
Hajar Baguia
Amaury Dubart
Samuel Oger
Pierre Thilmany
Jérôme Beaudelot
Christopher Deldaele
Stefano Peruško
Yohann Landrain
Bastien Michelet
et al.
A1
Journal Article
in
NATURE COMMUNICATIONS
2022
A multiscale modeling approach to understand reactivity and interactions in complex molecular environments with applications in polymer chemistry
Elias Van Den Broeck
Veronique Van Speybroeck
Dissertation
2022
Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials
Tom Braeckevelt
Ruben Goeminne
Sander Vandenhaute
Sander Borgmans
Toon Verstraelen
Julian A. Steele
Maarten B. J. Roeffaers
Johan Hofkens
Sven Rogge
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY OF MATERIALS
2022
An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films
Julian A. Steele
Tom Braeckevelt
Vittal Prakasam
Giedrius Degutis
Haifeng Yuan
Handong Jin
Eduardo Solano
Pascal Puech
Shreya Basak
Maria Isabel Pintor-Monroy
et al.
A1
Journal Article
in
NATURE COMMUNICATIONS
2022
Covalent organic framework supported palladium catalysts
Hadi Salemi
Maarten Debruyne
Veronique Van Speybroeck
Pascal Van Der Voort
Matthias D'hooghe
Christian Stevens
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2022
Covalent triazine frameworks as heterogeneous catalysts in metal-free aerobic oxidation and rhodium-catalyzed transfer hydrogenation
Jonas Everaert
Jolien De Ketelaere
Veronique Van Speybroeck
Pascal Van Der Voort
Christian Stevens
C3
Conference
2022
Force field based GCMC simulation for characterisation of adsorption and separation in MOFs
Siddharth Ravichandran
Louis Vanduyfhuys
Veronique Van Speybroeck
C3
Conference
2022
How reproducible are surface areas calculated from the BET equation?
Johannes W. M. Osterrieth
James Rampersad
David Madden
Nakul Rampal
Luka Skoric
Bethany Connolly
Mark D. Allendorf
Vitalie Stavila
Jonathan L. Snider
Rob Ameloot
et al.
A1
Journal Article
in
ADVANCED MATERIALS
2022
How the layer alignment in two-dimensional nanoporous covalent organic frameworks impacts its electronic properties
Kuber Singh Rawat
Sander Borgmans
Tom Braeckevelt
Christian Stevens
Pascal Van Der Voort
Veronique Van Speybroeck
A1
Journal Article
in
ACS APPLIED NANO MATERIALS
2022
How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite : a combined computational‐experimental investigation
Siebe Vanlommel
Alexander Hoffman
Sam Smet
Sambhu Radhakrishnan
Karel Asselman
C. Vinod Chandran
Eric Breynaert
Christine E. A. Kirschhock
Johan A. Martens
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2022
Improving flubendazole efficiency through time-stable electrospun amorphous solid dispersions
Jana Becelaere
Elias Van Den Broeck
Veronique Van Speybroeck
Chris Vervaet
Richard Hoogenboom
Karen De Clerck
C3
Conference
2022
Influence of number of ligands and point group on the electronic structure of Co2 aqua-complexes
Liesbeth De Bruecker
Veronique Van Speybroeck
A1
Journal Article
in
INORGANIC CHEMISTRY
2022
Insights into the mechanism and reactivity of zeolite-catalyzed alkylphenol dealkylation
Massimo Bocus
Veronique Van Speybroeck
A1
Journal Article
in
ACS CATALYSIS
2022
Linker engineering of 2D imine covalent organic frameworks for the heterogeneous palladium-catalyzed Suzuki coupling reaction
Chidharth Krishnaraj
Himanshu Jena
Kuber Singh Rawat
Johannes Schmidt
Karen Leus
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
ACS APPLIED MATERIALS & INTERFACES
2022
Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions
Massimo Bocus
Louis Vanduyfhuys
Frank De Proft
Bert M. Weckhuysen
Veronique Van Speybroeck
A2
Journal Article
in
JACS AU
2022
Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation
Bernd Schmidt
Louis Vanduyfhuys
Veronique Van Speybroeck
C3
Conference
2022
Rhodium anchored onto a covalent triazine framework as heterogeneous catalyst for transfer hydrogenation of N-heterocycles in water
Jonas Everaert
Veronique Van Speybroeck
Pascal Van Der Voort
Christian Stevens
C3
Conference
2022
Stable amorphous solid dispersion of flubendazole with high loading via electrospinning
Jana Becelaere
Elias Van Den Broeck
Ella Schoolaert
Valérie Vanhoorne
Joachim Van Guyse
Maarten Vergaelen
Sander Borgmans
Karolien Creemers
Veronique Van Speybroeck
Chris Vervaet
et al.
A1
Journal Article
in
JOURNAL OF CONTROLLED RELEASE
2022
Truly combining the advantages of polymeric and zeolite membranes for gas separations
Xiaoyu Tan
Sven Robijns
Raymond Thür
Quanli Ke
Niels De Witte
Aran Lamaire
Yun Li
Imran Aslam
Daan Van Havere
Thibaut Donckels
et al.
A1
Journal Article
in
SCIENCE
2022
Unexpected formation of N-(chloromethyl)acetamides during attempted Staudinger β-lactam synthesis
Sari Deketelaere
Elias Van Den Broeck
Lore Cools
Daan Deturck
Hannes Naeyaert
Kristof Van Hecke
Christian Stevens
Veronique Van Speybroeck
Matthias D'hooghe
C3
Conference
2022
Unfolding the terahertz spectrum of soft porous crystals : rigid unit modes and their impact on phase transitions
Alexander Hoffman
Irena Senkovska
Jelle Wieme
Alexander Krylov
Stefan Kaskel
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2022
2021
A comparative study on the photophysical properties of anthocyanins and pyranoanthocyanins
Kim Phan
Steven De Meester
Katleen Raes
Karen De Clerck
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2021
Access to biorenewable and CO2-based polycarbonates from exovinylene cyclic carbonates
Fabiana Siragusa
Elias Van Den Broeck
Connie Ocando
Alejandro J. Müller
Gilles De Smet
Bert U. W. Maes
Julien De Winter
Veronique Van Speybroeck
Bruno Grignard
Christophe Detrembleur
A1
Journal Article
in
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
2021
Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts
Magnus Mortén
Tomás Cordero-Lanzac
Pieter Cnudde
Evgeniy A. Redekop
Stian Svelle
Veronique Van Speybroeck
Unni Olsbye
A1
Journal Article
in
JOURNAL OF CATALYSIS
2021
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal–organic framework MIL-53(Al) for water-adsorption applications using molecular simulations
Aran Lamaire
Jelle Wieme
Alexander Hoffman
Veronique Van Speybroeck
A1
Journal Article
in
FARADAY DISCUSSIONS
2021
Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation
Lik H. Wee
Steven Vandenbrande
Sven Rogge
Jelle Wieme
Karel Asselman
Erika O. Jardim
Joaquin Silvestre-Albero
Jorge A. R. Navarro
Veronique Van Speybroeck
Johan A. Martens
et al.
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2021
Coordination and activation of nitrous oxide by iron zeolites
Max L. Bols
Benjamin E. R. Snyder
Hannah M. Rhoda
Pieter Cnudde
Ghinwa Fayad
Robert A. Schoonheydt
Veronique Van Speybroeck
Edward I. Solomon
Bert F. Sels
A1
Journal Article
in
NATURE CATALYSIS
2021
Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development
Raymond Thür
Daan Van Havere
Niels Van Velthoven
Simon Smolders
Aran Lamaire
Jelle Wieme
Veronique Van Speybroeck
Dirk De Vos
Ivo F. J. Vankelecom
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2021
Crystals springing into action : metal–organic framework CUK-1 as a pressure-driven molecular spring
Paul Iacomi
Ji Sun Lee
Louis Vanduyfhuys
Kyung Ho Cho
Pierre Fertey
Jelle Wieme
Dominique Granier
Guillaume Maurin
Veronique Van Speybroeck
Jong-San Chang
et al.
A1
Journal Article
in
CHEMICAL SCIENCE
2021
Elucidation of the pre-nucleation phase directing metal-organic framework formation
Matthias Filez
Chiara Caratelli
Miguel Rivera-Torrente
Francesco Muniz Miranda
Max Hoek
Maarten Altelaar
Albert J. R. Heck
Veronique Van Speybroeck
Bert M. Weckhuysen
A1
Journal Article
in
CELL REPORTS PHYSICAL SCIENCE
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
High-rate nanofluidic energy absorption in porous zeolitic frameworks
Yueting Sun
Sven Rogge
Aran Lamaire
Steven Vandenbrande
Jelle Wieme
Clive R. Siviour
Veronique Van Speybroeck
Jin-Chong Tan
A1
Journal Article
in
NATURE MATERIALS
2021
Hydrogen clathrates : next generation hydrogen storage materials
Anshul Gupta
Gino V. Baron
Patrice Perreault
Silvia Lenaerts
Radu-George Ciocarlan
Pegie Cool
Paulo Mendonça Mileo
Sven Rogge
Veronique Van Speybroeck
Geert Watson
et al.
A1
Journal Article
in
ENERGY STORAGE MATERIALS
2021
Identification of vanadium dopant sites in the metal-organic framework DUT-5(Al)
Kwinten Maes
Lisa Martin
Samira Khelifi
Alexander Hoffman
Karen Leus
Pascal Van Der Voort
Etienne Goovaerts
Philippe Smet
Veronique Van Speybroeck
Freddy Callens
et al.
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2021
Interfacial study of clathrates confined in reversed silica pores
Paulo Mendonça Mileo
Sven Rogge
Maarten Houlleberghs
Eric Breynaert
Johan A. Martens
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2021
Large-scale molecular dynamics simulations reveal new insights into the phase transition mechanisms in MIL-53(Al)
Sander Vandenhaute
Sven Rogge
Veronique Van Speybroeck
A1
Journal Article
in
FRONTIERS IN CHEMISTRY
2021
Mobility and reactivity of Cu+ species in Cu-CHA catalysts under NH3-SCR-NOx reaction conditions : insights from AIMD simulations
Reisel Millán Cabrera
Pieter Cnudde
Veronique Van Speybroeck
Mercedes Boronat
A2
Journal Article
in
JACS AU
2021
Non-food applications of anthocyanins extracted from agro-food residues : a combined experimental and theoretical study
Kim Phan
Steven De Meester
Veronique Van Speybroeck
Katleen Raes
Karen De Clerck
Dissertation
2021
Non-food applications of natural dyes extracted from agro-food residues : a critical review
Kim Phan
Katleen Raes
Veronique Van Speybroeck
Martijn Roosen
Karen De Clerck
Steven De Meester
A1
Journal Article
in
JOURNAL OF CLEANER PRODUCTION
2021
Novel computational tools : general discussion
Thomas D. Bennett
Lee Brammer
Francois-Xavier Coudert
Jack D. Evans
Michael Fischer
Andrew L. Goodwin
Jianwen Jiang
Stefan Kaskel
Susumu Kitagawa
Simon Krause
et al.
Editorial material
2021
Overview of N‐rich antennae investigated in lanthanide-based temperature sensing
Flore Vanden Bussche
Anna Kaczmarek
Veronique Van Speybroeck
Pascal Van Der Voort
Christian Stevens
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2021
Porous organic polymers as metal free heterogeneous organocatalysts
Maarten Debruyne
Veronique Van Speybroeck
Pascal Van Der Voort
Christian Stevens
A1
Journal Article
in
GREEN CHEMISTRY
2021
Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol
Sander Borgmans
Sven Rogge
Juul De Vos
Christian Stevens
Pascal Van Der Voort
Veronique Van Speybroeck
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2021
Reductive imino-pinacol coupling reaction of halogenated aromatic imines and iminium ions catalyzed by precious metal catalysts using hydrogen
Kim Dumoleijn
Elias Van Den Broeck
J. Stavinoha
Veronique Van Speybroeck
K. Moonen
Christian Stevens
A1
Journal Article
in
JOURNAL OF CATALYSIS
2021
Synthesis of nitrile-functionalized polydentate N-heterocycles as building blocks for covalent triazine frameworks
Jonas Everaert
Maarten Debruyne
Flore Vanden Bussche
Kristof Van Hecke
Thomas Heugebaert
Pascal Van Der Voort
Veronique Van Speybroeck
Christian Stevens
A1
Journal Article
in
SYNTHESIS-STUTTGART
2021
Texture formation in polycrystalline thin films of all‐inorganic lead halide perovskite
Julian A. Steele
Eduardo Solano
Handong Jin
Vittal Prakasam
Tom Braeckevelt
Haifeng Yuan
Zhenni Lin
René Kloe
Qiong Wang
Sven Rogge
et al.
A1
Journal Article
in
ADVANCED MATERIALS
2021
Towards modeling spatiotemporal processes in metal–organic frameworks
Veronique Van Speybroeck
Sander Vandenhaute
Alexander Hoffman
Sven Rogge
A1
Journal Article
in
TRENDS IN CHEMISTRY
2021
Unexpected formation of 2,2‐Dichloro‐N‐(chloromethyl)acetamides during attempted Staudinger 2,2‐Dichloro‐β‐lactam synthesis
Sari Deketelaere
Elias Van Den Broeck
Lore Cools
Daan Deturck
Hannes Naeyaert
Kristof Van Hecke
Christian Stevens
Veronique Van Speybroeck
Matthias D'hooghe
A1
Journal Article
in
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
2021
Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage
Jelle Wieme
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2021
2020
A fundamental understanding of alkene adsorption and cracking in acid zeolite catalysts through advanced molecular simulations
Pieter Cnudde
Veronique Van Speybroeck
Dissertation
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
Bronsted acid catalyzed tandem defunctionalization of biorenewable ferulic acid and derivates into bio-catechol
Jeroen Bomon
Elias Van Den Broeck
Mathias Bal
Yuhe Liao
Sergey Sergeyev
Veronique Van Speybroeck
Bert F. Sels
Bert U. W. Maes
A1
Journal Article
in
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION
2020
Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines
Elias Van Den Broeck
Bart Verbraeken
Karen Dedecker
Pieter Cnudde
Louis Vanduyfhuys
Toon Verstraelen
Kristof Van Hecke
Valentin-Victor Jerca
Saron Catak
Richard Hoogenboom
et al.
A1
Journal Article
in
MACROMOLECULES
2020
Charting the metal-dependent high-pressure stability of bimetallic UiO-66 materials
Sven Rogge
Pascal G. Yot
Jannick Jacobsen
Francesco Muniz-Miranda
Steven Vandenbrande
Jonas Gosch
Vanessa Ortiz
Ines E. Collings
Sabine Devautour-Vinot
Guillaume Maurin
et al.
A1
Journal Article
in
ACS MATERIALS LETTERS
2020
Elucidating the promotional effect of a covalent triazine framework in aerobic oxidation
Sara Abednatanzi
Parviz Gohari Derakhshandeh
Pieter Tack
Francesco Muniz Miranda
Ying-Ya Liu
Jonas Everaert
Maria Meledina
Flore Vanden Bussche
Laszlo Vincze
Christian Stevens
et al.
A1
Journal Article
in
APPLIED CATALYSIS B-ENVIRONMENTAL
2020
Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity : the role of the hemilabile linker
Xiao Feng
Julianna Hajek
Himanshu Jena
Guangbo Wang
Savita Kaliya Perumal Veerapandian
Rino Morent
Nathalie De Geyter
Karen Leyssens
Alexander Hoffman
Vera Meynen
et al.
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2020
Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts
I. Lezcano-Gonzalez
E. Campbell
Alexander Hoffman
Massimo Bocus
I. V. Sazanovich
M. Towrie
M. Agote-Aran
E. K. Gibson
A. Greenaway
Kristof De Wispelaere
et al.
A1
Journal Article
in
NATURE MATERIALS
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
Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations
Stefan A. F. Nastase
Pieter Cnudde
Louis Vanduyfhuys
Kristof De Wispelaere
Veronique Van Speybroeck
C. Richard A. Catlow
Andrew J. Logsdail
A1
Journal Article
in
ACS CATALYSIS
2020
N‐rich porous polymer with isolated Tb3+‐ions displays unique temperature dependent behavior through the absence of thermal quenching
Flore Vanden Bussche
Anna Kaczmarek
Savita Kaliya Perumal Veerapandian
Jonas Everaert
Maarten Debruyne
Sara Abednatanzi
Rino Morent
Nathalie De Geyter
Veronique Van Speybroeck
Pascal Van Der Voort
et al.
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2020
Orthogonal electronic structure engineering in nanoporous frameworks
Arthur De Vos
Veronique Van Speybroeck
Kurt Lejaeghere
Dissertation
2020
Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites
Jannick Vercammen
Massimo Bocus
Samuel Neale
Aram Bugaev
Patrick Tomkins
Julianna Hajek
Sam Van Minnebruggen
Alexander Soldatov
Andraž Krajnc
Gregor Mali
et al.
A1
Journal Article
in
NATURE CATALYSIS
2020
Strongly reducing (Diarylamino)benzene-based covalent organic framework for metal-free visible light photocatalytic H2O2 generation
Chidharth Krishnaraj
Himanshu Jena
Laurens Bourda
Andreas Laemont
Pradip Pachfule
Jérôme Roeser
C. Vinod Chandran
Sander Borgmans
Sven Rogge
Karen Leus
et al.
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
The potential of anthocyanins from blueberries as a natural dye for cotton : a combined experimental and theoretical study
Kim Phan
Elias Van Den Broeck
Veronique Van Speybroeck
Karen De Clerck
Katleen Raes
Steven De Meester
A1
Journal Article
in
DYES AND PIGMENTS
2020
Theoretical and spectroscopic evidence of the dynamic nature of copper active sites in Cu-CHA catalysts under selective catalytic reduction (NH3–SCR–NOx) conditions
Reisel Millán Cabrera
Pieter Cnudde
Alexander Hoffman
Christian W. Lopes
Patricia Concepción
Veronique Van Speybroeck
Mercedes Boronat
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
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
A switchable domino process for the construction of novel CO2-sourced sulfur-containing building blocks and polymers
Farid Ouhib
Bruno Grignard
Elias Van Den Broeck
André Luxen
Koen Robeyns
Veronique Van Speybroeck
Christine Jerome
Christophe Detrembleur
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2019
Active role of methanol in post-synthetic linker exchange in the metal–organic framework UiO-66
Joao Marreiros
Chiara Caratelli
Julianna Hajek
Andraž Krajnc
Guillaume Fleury
Bart Bueken
Dirk E. De Vos
Gregor Mali
Maarten B. J. Roeffaers
Veronique Van Speybroeck
et al.
A1
Journal Article
in
CHEMISTRY OF MATERIALS
2019
Advanced molecular simulations to computationally model phase stability and thermal properties of metal-organic frameworks
Jelle Wieme
Veronique Van Speybroeck
Dissertation
2019
Collective action of water molecules in zeolite dealumination
Malte Nielsen
Anders Hafreager
Rasmus Yding Brogaard
Kristof De Wispelaere
Hanne Falsig
Pablo Beato
Veronique Van Speybroeck
Stian Svelle
A1
Journal Article
in
CATALYSIS SCIENCE & TECHNOLOGY
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
Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics
Adrian Ramirez
Abhishek Dutta Chowdhury
Abhay Dokania
Pieter Cnudde
Mustafa Caglayan
Irina Yarulina
Edy Abou-Hamad
Lieven Gevers
Samy Ould-Chikh
Kristof De Wispelaere
et al.
A1
Journal Article
in
ACS CATALYSIS
2019
Efficient and accurate construction of free energy profiles for flexible metal-organic frameworks through enhanced sampling molecular dynamics simulations
Ruben Demuynck
Veronique Van Speybroeck
Dissertation
2019
Electronic properties of heterogenized Ru(II) polypyridyl photoredox complexes on covalent triazine frameworks
Arthur De Vos
Kurt Lejaeghere
Francesco Muniz Miranda
Christian Stevens
Pascal Van Der Voort
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2019
Ethene dimerization on zeolite-hosted Ni ions : reversible mobilization of the active site
Rasmus Yding Brogaard
Mustafa Kømurcu
Michael Martin Dyballa
Alexandru Botan
Veronique Van Speybroeck
Unni Olsbye
Kristof De Wispelaere
A1
Journal Article
in
ACS CATALYSIS
2019
Exploring the potential of anthocyanins as a natural dye for non-food applications
Kim Phan
Elias Van Den Broeck
Veronique Van Speybroeck
Karen De Clerck
Katleen Raes
Steven De Meester
C3
Conference
2019
Frontiers in modeling metal-organic frameworks
Bartolomeo Civalleri
Guillaume Maurin
Veronique Van Speybroeck
Editorial material
2019
Frontiers of chemical engineering : molecular modeling
Jim Pfaendtner
Randall Q Snurr
Veronique Van Speybroeck
Editorial material
2019
Immobilization of Ir(I) complex on covalent triazine frameworks for C-H borylation reactions : a combined experimental and computational study
Norini Binti Tahir
Francesco Muniz Miranda
Jonas Everaert
Pieter Tack
Thomas Heugebaert
Karen Leus
Laszlo Vincze
Christian Stevens
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
JOURNAL OF CATALYSIS
2019
Immobilization of Ir(I) complex on covalent triazine frameworks for C–H borylation reactions: A combined experimental and computational study
Jonas Everaert
Norini Binti Tahir
Francesco Muniz-Miranda
Pieter Tack
Thomas Heugebaert
Karen Leus
Laszlo Vincze
Christian Stevens
Veronique Van Speybroeck
Pascal Van Der Voort
C3
Conference
2019
Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations
Simon Bailleul
Sven Rogge
Louis Vanduyfhuys
Veronique Van Speybroeck
A1
Journal Article
in
CHEMCATCHEM
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
Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations
Venkat Kapil
Jelle Wieme
Steven Vandenbrande
Aran Lamaire
Veronique Van Speybroeck
Michele Ceriotti
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
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
Operando first principle simulations of important chemical transformations over zeolites within the methanol-to-olefin process
Simon Bailleul
Veronique Van Speybroeck
Dissertation
2019
Optical properties of isolated and covalent organic framework-embedded ruthenium complexes
Francesco Muniz Miranda
Liesbeth De Bruecker
Arthur De Vos
Flore Vanden Bussche
Christian Stevens
Pascal Van Der Voort
Kurt Lejaeghere
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
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
Reactivity of 3-oxo-β-lactams with respect to primary amines
Sari Deketelaere
Nicola Piens
Hannelore Goossens
Dietmar Hertsen
Lieselotte Crul
Lotte Demeurisse
Jelle De Moor
Elias Van Den Broeck
Karen Mollet
Kristof Van Hecke
et al.
C3
Conference
2019
Reactivity of 3-oxo-β-lactams with respect to primary amines
Sari Deketelaere
Nicola Piens
Hannelore Goossens
Dietmar Hertsen
Lieselotte Crul
Lotte Demeurisse
Jelle De Moor
Elias Van Den Broeck
Karen Mollet
Kristof Van Hecke
et al.
C3
Conference
2019
Structure-mechanical stability relations of metal-organic frameworks via machine learning
Peyman Z. Moghadam
Sven Rogge
Aurelia Li
Chun-Man Chow
Jelle Wieme
Noushin Moharrami
Marta Aragones-Anglada
Gareth Conduit
Diego A. Gomez-Gualdron
Veronique Van Speybroeck
et al.
A1
Journal Article
in
MATTER
2019
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)
Alexander Hoffman
Jelle Wieme
Sven Rogge
Louis Vanduyfhuys
Veronique Van Speybroeck
A1
Journal Article
in
Z. Krist.-Cryst. Mater.
2019
Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective
Jelle Wieme
Steven Vandenbrande
Aran Lamaire
Venkat Kapil
Louis Vanduyfhuys
Veronique Van Speybroeck
A1
Journal Article
in
ACS APPLIED MATERIALS & INTERFACES
2019
Thermal unequilibrium of strained black CsPbI3 thin films
Julian A. Steele
Handong Jin
Iurii Dovgaliuk
Robert F. Berger
Tom Braeckevelt
Haifeng Yuan
Cristina Martin
Eduardo Solano Minuesa
Kurt Lejaeghere
Sven Rogge
et al.
A1
Journal Article
in
SCIENCE
2019
Towards a molecular level understanding of active sites for catalysis and the interactions with solvents in zirconium based metal-organic frameworks at operating conditions
Chiara Caratelli
Veronique Van Speybroeck
Dissertation
2019
Understanding noncovalent interactions in force fields through quantum mechanics : application to gas adsorption in metal-organic frameworks
Steven Vandenbrande
Veronique Van Speybroeck
Toon Verstraelen
Dissertation
2019
Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals
Louis Vanduyfhuys
Veronique Van Speybroeck
A1
Journal Article
in
COMMUNICATIONS PHYSICS
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
i-PI 2.0 : a universal force engine for advanced molecular simulations
Venkat Kapil
Mariana Rossi
Ondrej Marsalek
Riccardo Petraglia
Yair Litman
Thomas Spura
Bingqing Cheng
Alice Cuzzocrea
Robert H. Meißner
David M. Wilkins
et al.
A1
Journal Article
in
COMPUTER PHYSICS 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
Advanced molecular simulations to study defects and nature of active sites in Zirconium based metal-organic frameworks for catalysis
Julianna Hajek
Veronique Van Speybroeck
Dissertation
2018
Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks
Sven Rogge
Veronique Van Speybroeck
Toon Verstraelen
Dissertation
2018
Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach
Alexander Hoffman
Louis Vanduyfhuys
Irena Nevjestic
Jelle Wieme
Sven Rogge
Hannes Depauw
Pascal Van Der Voort
Henk Vrielinck
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2018
Exploring lanthanide doping in UiO-66 : a combined experimental and computational study of the electronic structure
Kevin Hendrickx
Jonas Joos
Arthur De Vos
Dirk Poelman
Philippe Smet
Veronique Van Speybroeck
Pascal Van Der Voort
Kurt Lejaeghere
A1
Journal Article
in
INORGANIC CHEMISTRY
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
Formation of fluorinated amido esters through unexpected C3-C4 bond fission in 4-trifluoromethyl-3-oxo-β-lactams
Hang Dao Thi
Hannelore Goossens
Dietmar Hertsen
Valerie Otte
Tuyen Van Nguyen
Veronique Van Speybroeck
Matthias D'hooghe
A1
Journal Article
in
CHEMISTRY-AN ASIAN JOURNAL
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
Molecular modeling within zeolite catalysis : the methanol-to-olefin process as a case study
Veronique Van Speybroeck
C3
Conference
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
Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process
Irina Yarulina
Kristof De Wispelaere
Simon Bailleul
Joris Goetze
Mike Radersma
Edy Abou-Hamad
Ina Vollmer
Maarten Goesten
Brahim Mezari
Emiel J. M. Hensen
et al.
Correction
2018
Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process
Irina Yarulina
Kristof De Wispelaere
Simon Bailleul
Joris Goetze
Mike Radersma
Edy Abou-Hamad
Ina Vollmer
Maarten Goesten
Brahim Mezari
Emiel J. M. Hensen
et al.
A1
Journal Article
in
NATURE CHEMISTRY
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
The valorization of natural colorants from waste streams and subsequent application on fibers
Kim Phan
Veronique Van Speybroeck
Katleen Raes
Steven De Meester
C3
Conference
2018
Theoretical insight into the regioselective ring-expansions of bicyclic aziridinium ions
Esma B Boydas
Gamze Tanriver
Matthias D'hooghe
Hyun-Joon Ha
Veronique Van Speybroeck
Saron Catak
A1
Journal Article
in
ORGANIC & BIOMOLECULAR CHEMISTRY
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
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
Jelle Wieme
Kurt Lejaeghere
Georg Kresse
Veronique Van Speybroeck
A1
Journal Article
in
NATURE COMMUNICATIONS
2018
Understanding brønsted-acid catalyzed monomolecular reactions of Alkanes in Zeolite Pores by combining insights from experiment and theory
Jeroen Van der Mynsbrugge
Amber Janda
Li-Chiang Lin
Veronique Van Speybroeck
Martin Head-Gordon
Alexis T. Bell
A1
Journal Article
in
CHEMPHYSCHEM
2018
Understanding photocatalytic activity of MOFs : a combined experimental and theoretical study
Kevin Hendrickx
Pascal Van Der Voort
Veronique Van Speybroeck
Dissertation
2018
Use of 3-hydroxy-4-(trifluoromethyl)azetidin-2-ones as building blocks for the preparation of trifluoromethyl-containing aminopropanes, 1,3-oxazinan-2-ones, aziridines, and 1,4-dioxan-2-ones
Hang Dao Thi
Giang Le Nhat Thuy
Saron Catak
Veronique Van Speybroeck
Tuyen Van Nguyen
Matthias D'hooghe
A1
Journal Article
in
SYNTHESIS-STUTTGART
2018
2017
A series of sulfonic acid functionalized mixed-linker DUT-4 analogues : synthesis, gas sorption properties and catalytic performance
Guangbo Wang
Karen Leus
Kevin Hendrickx
Jelle Wieme
Hannes Depauw
Ying-Ya Liu
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
DALTON TRANSACTIONS
2017
Alternating copolymer of double four ring silicate and dimethyl silicone monomer-PSS-1
Sam Smet
Steven Vandenbrande
Pieter Verlooy
Stef Kerkhofs
Eric Breynaert
Christine EA Kirschhock
Charlotte Martineau-Corcos
Francis Taulelle
Veronique Van Speybroeck
Johan A. Martens
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2017
Asymmetric Synthesis of 3,4-Disubstituted 2-(Trifluoromethyl)pyrrolidines through Rearrangement of Chiral 2-(2,2,2-Trifluoro-1-hydroxyethyl)azetidines
Jeroen Dolfen
Esma Birsen Boydas
Veronique Van Speybroeck
Saron Catak
Kristof Van Hecke
Matthias D'hooghe
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2017
Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts : evidence of parallel reaction paths to toluene and diphenylmethane
Juan S Martinez-Espin
Kristof De Wispelaere
Marius Westgard Erichsen
Stian Svelle
Ton VW Janssens
Veronique Van Speybroeck
Pablo Beato
Unni Olsbye
A1
Journal Article
in
JOURNAL OF CATALYSIS
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
Defect engineering of UiO-66 using 4-sulfobenzoic acid
Xiao Feng
Kevin Hendrickx
Guangbo Wang
Karen Leus
Veronique Van Speybroeck
Pascal Van Der Voort
C3
Conference
2017
Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions
Hannes Houck
Kevin De Bruycker
Stijn Billiet
Bastiaan Dhanis
Hannelore Goossens
Saron Catak
Veronique Van Speybroeck
Johan Winne
Filip Du Prez
A1
Journal Article
in
CHEMICAL SCIENCE
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
Entropy contributions to transition state modeling
Kristof De Wispelaere
Louis Vanduyfhuys
Veronique Van Speybroeck
Bookchapter
in
Modelling and simulation in the science of micro- and Meso-Porous materials
2017
Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support
Sander Clerick
Kevin Hendrickx
Els De Canck
Veronique Van Speybroeck
Pascal Van Der Voort
C3
Conference
2017
High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications
Michael Sluydts
Michael Pieters
Jan Vanhellemont
Veronique Van Speybroeck
Stefaan Cottenier
A1
Journal Article
in
CHEMISTRY OF MATERIALS
2017
Hydrogen transfer versus methylation : on the genesis of aromatics formation in the Methanol-To-Hydrocarbons reaction over H-ZSM-5
Juan S. Martínez-Espín
Kristof De Wispelaere
Ton V. W. Janssens
Stian Svelle
Karl Petter Lillerud
Pablo Beato
Veronique Van Speybroeck
Unni Olsbye
A1
Journal Article
in
ACS CATALYSIS
2017
Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration
Padmini Ramaswamy
Jelle Wieme
Elsa Alvarez
Louis Vanduyfhuys
Jean-Paul Itié
Paul Fabry
Veronique Van Speybroeck
Christian Serre
Pascal. G. Yot
Guillaume Maurin
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2017
Metal-organic and covalent organic frameworks as single-site catalysts
Sven Rogge
A. Bavykina
Julianna Hajek
H. Garcia
A. I. Olivos-Suarez
A. Sepulveda-Escribano
A. Vimont
G. Clet
P. Bazin
F. Kapteijn
et al.
A1
Journal Article
in
CHEMICAL SOCIETY REVIEWS
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
Missing linkers : an alternative pathway to UiO-66 electronic structure engineering
Arthur De Vos
Kevin Hendrickx
Pascal Van Der Voort
Veronique Van Speybroeck
Kurt Lejaeghere
A1
Journal Article
in
CHEMISTRY OF MATERIALS
2017
Modeling the reactivity and selectivity of chemical reactions with advanced molecular modeling methods
Dietmar Hertsen
Veronique Van Speybroeck
Saron Catak
Dissertation
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
Reactivity of 3-oxo-β-lactams with respect to primary amines : an experimental and computational approach
Nicola Piens
Hannelore Goossens
Dietmar Hertsen
Sari Deketelaere
Lieselotte Crul
Lotte Demeurisse
Jelle De Moor
Elias Van Den Broeck
Karen Mollet
Kristof Van Hecke
et al.
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
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
Tandem addition of phosphite nucleophiles across unsaturated nitrogen-containing systems : mechanistic insights on regioselectivity
Wouter Debrouwer
Dietmar Hertsen
Thomas Heugebaert
Esma Birsen Boydas
Veronique Van Speybroeck
Saron Catak
Christian Stevens
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
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 analysis of the influence of pore geometry on monomolecular cracking and dehydrogenation of n-Butane in Brønsted acidic zeolites
Jeroen Van der Mynsbrugge
Amber Janda
Shaama Mallikarjun Sharada
Li-Chiang Lin
Veronique Van Speybroeck
Martin Head-Gordon
Alexis T Bell
A1
Journal Article
in
ACS CATALYSIS
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
Unraveling reaction mechanisms of chemical reactions in solvents using advanced molecular modeling tools
Hannelore Goossens
Veronique Van Speybroeck
Saron Catak
Dissertation
2017
2016
A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation
Bart Bueken
Frederik Vermoortele
Matthew J Cliffe
Michael T Wharmby
Damien Foucher
Jelle Wieme
Louis Vanduyfhuys
Charlotte Martineau
Norbert Stock
Francis Taulelle
et al.
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
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
Acidity constant (pKa) calculation of large solvated dye molecules : evaluation of two advanced molecular dynamics methods
Thierry De Meyer
Bernd Ensing
Sven Rogge
Karen De Clerck
Evert Jan Meijer
Veronique Van Speybroeck
A1
Journal Article
in
CHEMPHYSCHEM
2016
Cutting the cost of carbon capture: a case for carbon capture and utilization
Lennart Joos
JM Huck
Veronique Van Speybroeck
B Smit
A1
Journal Article
in
FARADAY DISCUSSIONS
2016
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
Sebastian Wouters
Veronique Van Speybroeck
Dimitri Van Neck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
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
Experimental and computational study of the pH-sensitive properties of organic dye molecules
Thierry De Meyer
Veronique Van Speybroeck
Karen De Clerck
Dissertation
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
Facile synthesis of cooperative acid-base catalysts by clicking cysteine and cysteamine on an ethylene-bridged periodic mesoporous organosilica
Judith Ouwehand
Jeroen Lauwaert
Maria Dolores Esquivel Merino
Kevin Hendrickx
Veronique Van Speybroeck
Joris Thybaut
Pascal Van Der Voort
A1
Journal Article
in
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
2016
Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers
Bart Bueken
Frederik Vermoortele
Helge Reinsch
Matthew Cliffe
Michael Wharmby
Chih-Chin Tsou
Danny Vanpoucke
Rob Ameloot
Veronique Van Speybroeck
Andrew Goodwin
et al.
C3
Conference
2016
Generation of S-containing bidentate ligands on a Periodic Mesoporous Organosilica (PMO) support: heterogenization of Ru(III) as a selective oxidation catalyst in water
Sander Clerick
Els De Canck
Kevin Hendrickx
Veronique Van Speybroeck
Pascal Van Der Voort
C3
Conference
2016
Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents
Thierry De Meyer
Iline Steyaert
Karen Hemelsoet
Richard Hoogenboom
Veronique Van Speybroeck
Karen De Clerck
A1
Journal Article
in
DYES AND PIGMENTS
2016
Heterogeneous Ru(III) oxidation catalysts via 'click' bidentate ligands on a periodic mesoporous organosilica support
Sander Clerick
Els De Canck
Kevin Hendrickx
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
GREEN CHEMISTRY
2016
Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia
SLC Moors
B Brigou
Dietmar Hertsen
B Pinter
P Geerlings
Veronique Van Speybroeck
Saron Catak
F De Proft
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
2016
Insight into the effect of water on the methanol-to-olefins conversion in H-SAPO-34 from molecular simulations and in situ microspectroscopy
Kristof De Wispelaere
Caterina S Wondergem
Bernd Ensing
Karen Hemelsoet
Evert Jan Meijer
Bert M Weckhuysen
Veronique Van Speybroeck
Javier Ruiz-Martinez
A1
Journal Article
in
ACS CATALYSIS
2016
Is the error on first-principles volume predictions absolute or relative?
Kurt Lejaeghere
Louis Vanduyfhuys
Toon Verstraelen
Veronique Van Speybroeck
Stefaan Cottenier
A1
Journal Article
in
COMPUTATIONAL MATERIALS SCIENCE
2016
Ligand Addition Energy and the Stoichiometry of Colloidal Nanocrystals
Kim De Nolf
Michael Sluydts
Veronique Van Speybroeck
Stefaan Cottenier
Zeger Hens
C3
Conference
2016
Ligand addition energies and the stoichiometry of colloidal nanocrystals
Michael Sluydts
Kim De Nolf
Veronique Van Speybroeck
Stefaan Cottenier
Zeger Hens
A1
Journal Article
in
ACS NANO
2016
Mechanical energy storage performance of an aluminum fumarate metal-organic framework
Pascal G. Yot
Louis Vanduyfhuys
Elsa Alvarez
Julien Rodriguez
Jean-Paul Itie
Paul Fabry
Nathalie Guillou
Thomas Devic
Isabelle Beurroies
Philip L. Llewellyn
et al.
A1
Journal Article
in
CHEMICAL SCIENCE
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
Orthogonal band gap engineering in Zr based MOFs
Arthur De Vos
Kevin Hendrickx
Sven Rogge
Kurt Lejaeghere
Veronique Van Speybroeck
C3
Conference
2016
Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere
G Bihlmayer
T Bjorkman
P Blaha
S Blugel
V Blum
D Caliste
IE Castelli
SJ Clark
A Dal Corso
et al.
A1
Journal Article
in
SCIENCE
2016
Stability and ion-exchange properties of zeolites in hyper-alkaline media
Leen Van Tendeloo
Christine EA Kirschhock
Veronique Van Speybroeck
Eric Breynaert
Dissertation
2016
Stereoselectivity in furfural cation (4+3) cycloadditions
Bram Denoo
Dietmar Hertsen
Veronique Van Speybroeck
Saron Catak
Johan Winne
C3
Conference
2016
Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium
Irina Yarulina
Simon Bailleul
Alexey Pustovarenko
Javier Ruiz Martinez
Kristof De Wispelaere
Julianna Hajek
Bert M. Weckhuysen
Klaartje Houben
Marc Baldus
Veronique Van Speybroeck
et al.
A1
Journal Article
in
ChemCatChem
2016
Systematic study of the chemical and hydrothermal stability of selected 'stable' metal organic frameworks
Karen Leus
Thomas Bogaerts
Jeroen De Decker
Hannes Depauw
Kevin Hendrickx
Henk Vrielinck
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
MICROPOROUS AND MESOPOROUS MATERIALS
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
Towards metal-organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection
I Stassen
B Bueken
H Reinsch
JFM Oudenhoven
D Wouters
Julianna Hajek
Veronique Van Speybroeck
N Stock
PM Vereecken
R Van Schaijk
et al.
A1
Journal Article
in
CHEMICAL SCIENCE
2016
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions
Kristof De Wispelaere
Simon Bailleul
Veronique Van Speybroeck
A1
Journal Article
in
CATALYSIS SCIENCE & TECHNOLOGY
2016
Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study
Kevin Hendrickx
Arthur De Vos
Kurt Lejaeghere
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2016
Understanding light-absorption in MOFs : combined experimental and theoretical study of UiO-66 type frameworks
Kevin Hendrickx
Karen Hemelsoet
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2016
Understanding light-absorption in MOFs: combined experimental and theoretical study of UiO-66 type frameworks
Kevin Hendrickx
Karen Hemelsoet
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2016
Vibrational fingerprint of the absorption properties of UiO-type MOF materials
Andy Van Yperen-De Deyne
Kevin Hendrickx
Louis Vanduyfhuys
German Sastre
Pascal Van Der Voort
Veronique Van Speybroeck
Karen Hemelsoet
A1
Journal Article
in
THEORETICAL CHEMISTRY ACCOUNTS
2016
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
A flexible photoactive titanium metal-organic framework based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] cluster
Bart Bueken
Frederik Vermoortele
Danny Vanpoucke
Helge Reinsch
Chih-Chin Tsou
Pieterjan Valvekens
Trees De Baerdemaeker
Rob Ameloot
Christine EA Kirschhock
Veronique Van Speybroeck
et al.
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2015
Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer
Petra Bouten
Dietmar Hertsen
Maarten Vergaelen
Bryn Monnery
Marcel A Boerman
Hannelore Goossens
Saron Catak
Jan CM van Hest
Veronique Van Speybroeck
Richard Hoogenboom
A1
Journal Article
in
POLYMER CHEMISTRY
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
Advanced molecular models for the design of entropy-driven processes and tailored nanomaterials to reduce CO2 and NOx emissions
Lennart Joos
Veronique Van Speybroeck
Christine Kirschhock
Dissertation
2015
Advanced molecular simulations of reaction mechanisms and complex reaction environments in the methanol to olefins process
Kristof De Wispelaere
Veronique Van Speybroeck
Dissertation
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
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
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
Beyond the Diketopiperazine Family with Alternatively Bridged Brevianamide F Analogues
Iris Wauters
Hannelore Goossens
Elisabeth Delbeke
Koen Muylaert
Bart Roman
Kristof Van Hecke
Veronique Van Speybroeck
Christian Stevens
A1
Journal Article
in
JOURNAL OF ORGANIC CHEMISTRY
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
Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)
Lennart Joos
Kurt Lejaeghere
JM Huck
Veronique Van Speybroeck
B Smit
A1
Journal Article
in
ENERGY & ENVIRONMENTAL SCIENCE
2015
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics
Kristof De Wispelaere
B Ensing
An Ghysels
EJ Meijer
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2015
Convergence of atomic charges with the size of the enzymatic environment
Danny Vanpoucke
J Olah
F De Proft
Veronique Van Speybroeck
G Roos
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND MODELING
2015
Design of metal organic frameworks for the catalytic production of fine chemicals: a combined experimental and computational investigation
Thomas Bogaerts
Veronique Van Speybroeck
Pascal Van Der Voort
Dissertation
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
Doping of CeO2 as a tunable buffer layer for coated superconductors: a DFT study of mechanical and electronic properties
Danny Vanpoucke
Stefaan Cottenier
Patrick Bultinck
Veronique Van Speybroeck
Isabel Van Driessche
C3
Conference
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
Engineering light-absorption in MOFs : combined experimental and theoretical study of UiO-66
Kevin Hendrickx
Karen Hemelsoet
Danny Vanpoucke
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2015
Engineering light-absorption in functionalized UiO-66 frameworks
Kevin Hendrickx
Karen Hemelsoet
Danny Vanpoucke
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2015
Exploring new frontiers in modeling complex zeolite-catalyzed reactions using advanced molecular dynamics techniques
Kristof De Wispelaere
B Ensing
An Ghysels
EJ Meijer
Veronique Van Speybroeck
C3
Conference
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
Insights in the behaviour of metal-organic frameworks through molecular modeling : from force field derivation to thermodynamic analysis
Louis Vanduyfhuys
Veronique Van Speybroeck
Dissertation
2015
Low dimensional physics in metal organic frameworks : a DFT study of breathing MIL-47
Danny Vanpoucke
Jan Jaeken
Stijn De Baerdemacker
Kurt Lejaeghere
Veronique Van Speybroeck
C3
Conference
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 investigation on oxygen transfer with the manganese-salen complex
Thomas Bogaerts
Sebastian Wouters
Pascal Van Der Voort
Veronique Van Speybroeck
A1
Journal Article
in
CHEMCATCHEM
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
Semi-analytical mean-field model for predicting breathing in metal–organic frameworks
Louis Vanduyfhuys
An Ghysels
Sven Rogge
Ruben Demuynck
Veronique Van Speybroeck
A1
Journal Article
in
MOLECULAR SIMULATION
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
Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: detailed understanding of living copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines
Petra Bouten
Dietmar Hertsen
Maarten Vergaelen
Bryn Monnery
Saron Catak
Jan CM van Hest
Veronique Van Speybroeck
Richard Hoogenboom
A1
Journal Article
in
JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY
2015
The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting
Thomas Bogaerts
Sebastian Wouters
Pascal Van Der Voort
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
2015
Understanding experiments : the power of first principle simulations of metal-organic frameworks
Danny Vanpoucke
Kevin Hendrickx
Bart Bueken
Dirk De Vos
Karen Hemelsoet
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2015
Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study
Kevin Hendrickx
Danny Vanpoucke
Karen Leus
Kurt Lejaeghere
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Pascal Van Der Voort
Karen Hemelsoet
C3
Conference
2015
Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
Kevin Hendrickx
Danny Vanpoucke
Karen Leus
Kurt Lejaeghere
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Pascal Van Der Voort
Karen Hemelsoet
A1
Journal Article
in
INORGANIC CHEMISTRY
2015
2014
A mechanistic investigation of the manganese-salen epoxidation
Thomas Bogaerts
Andy Van Yperen-De Deyne
Sebastian Wouters
Dimitri Van Neck
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2014
Ab initio based thermal property predictions at a low cost : an error analysis
Kurt Lejaeghere
Jan Jaeken
Veronique Van Speybroeck
Stefaan Cottenier
A1
Journal Article
in
PHYSICAL REVIEW B
2014
Ab initio screening of suitable tungsten alloys as first-wall material in nuclear fusion reactors
Kurt Lejaeghere
Veronique Van Speybroeck
Stefaan Cottenier
Dissertation
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
Aliovalent doping of CeO2 : DFT study of oxidation state and vacancy effects
Danny Vanpoucke
Patrick Bultinck
Stefaan Cottenier
Veronique Van Speybroeck
Isabel Van Driessche
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
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
Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations
Siv G Aalbergsjo
Ewald Pauwels
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Einar Sagstuen
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: understanding structural effects on polymerization behavior based on molecular modeling
Mathias Glassner
Hannelore Goossens
Saron Catak
Victor Retamero De La Rosa
Bryn Monnery
F De Proft
Veronique Van Speybroeck
Richard Hoogenboom
C3
Conference
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
Click/transclick reactions in combination with CRP: 'TAD's the spirit'
Filip Du Prez
Stijn Billiet
Kevin De Bruycker
Frank Driessen
Hannelore Goossens
Veronique Van Speybroeck
Johan Winne
C3
Conference
2014
Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
Sebastian Wouters
Thomas Bogaerts
Pascal Van Der Voort
Veronique Van Speybroeck
Dimitri Van Neck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
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
DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
Sebastian Wouters
Thomas Bogaerts
Pascal Van Der Voort
Veronique Van Speybroeck
Dimitri Van Neck
C3
Conference
2014
Density functional theory as a tool to get more out of experimental data: case-studies for Al-Zn-O and for the interaction between Po and Pb-Bi-eutectic
Kim Rijpstra
Stefaan Cottenier
Veronique Van Speybroeck
Dissertation
2014
Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems
Ines Lezcano-Gonzalez
Upakul Deka
Bjørnar Arstad
Andy Van Yperen-De Deyne
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
Bert M Weckhuysen
Andrew M Beale
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2014
Development of theoretical tools to accurately determine spectroscopic properties using advanced electronic structure methods
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Karen Hemelsoet
Michel Waroquier
Dissertation
2014
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5
Thomas Deconinck
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Samuel Moors
M Westgård Erichsen
S Svelle
U Olsbye
Karen Hemelsoet
Veronique Van Speybroeck
C3
Conference
2014
Entropy-driven chemisorption of NOx on phosphotungstic acid
Lennart Joos
S Heylen
T Parac-Vogt
Veronique Van Speybroeck
CEA Kirschhock
JA Martens
C3
Conference
2014
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
Kurt Lejaeghere
Veronique Van Speybroeck
Guido Van Oost
Stefaan Cottenier
A1
Journal Article
in
CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES
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
First-principle kinetic study of butene cracking on H-ZSM-5
Pieter Cnudde
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Karen Hemelsoet
Veronique Van Speybroeck
C3
Conference
2014
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
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications
Danny Vanpoucke
Stefaan Cottenier
Toon Verstraelen
Veronique Van Speybroeck
Sofie Van Damme
Patrick Bultinck
Isabel Van Driessche
C3
Conference
2014
Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach
Thomas Bogaerts
Veronique Van Speybroeck
Pascal Van Der Voort
C3
Conference
2014
Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations
Jeroen Van der Mynsbrugge
Samuel Moors
Kristof De Wispelaere
Veronique Van Speybroeck
A1
Journal Article
in
CHEMCATCHEM
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
Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
PG Yot
Z Boudene
J Macia
D Granier
Louis Vanduyfhuys
Toon Verstraelen
Veronique Van Speybroeck
T Devic
C Serre
G Ferey
et al.
A1
Journal Article
in
CHEMICAL COMMUNICATIONS
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
Molecular-level understanding of adsorption and zeolite-catalyzed reactions in the methanol-to-olefins process
Jeroen Van der Mynsbrugge
Veronique Van Speybroeck
Dissertation
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
Quasi-1D physics in breathing metal-organic frameworks
Danny Vanpoucke
Jan Jaeken
Stijn De Baerdemacker
Veronique Van Speybroeck
Kurt Lejaeghere
C3
Conference
2014
Quasi-1D physics in metal-organic frameworks : MIL-47(V) from first principles
Danny Vanpoucke
Jan Jaeken
Stijn De Baerdemacker
Kurt Lejaeghere
Veronique Van Speybroeck
A1
Journal Article
in
BEILSTEIN JOURNAL OF NANOTECHNOLOGY
2014
Radiation induced damage in biomolecules : an ab initio molecular dynamics study on crystalline α-L-rhamnose
Siv G Aalbergsjø
Ewald Pauwels
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Einar Sagstuen
C3
Conference
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
Selective catalytic reduction of NOx by ammonia: adsorption of NO on Cu-SSZ-13 using Ab initio simulations
Tom Van Den Heede
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
I Lezcano-Gonzalez
A Baele
BM Weckhuysen
Veronique Van Speybroeck
Karen Hemelsoet
C3
Conference
2014
Solution enthalpy of Po and Te in solid lead-bismuth eutectic
Kim Rijpstra
Andy Van Yperen-De Deyne
J Neuhausen
Veronique Van Speybroeck
Stefaan Cottenier
A1
Journal Article
in
JOURNAL OF NUCLEAR MATERIALS
2014
Substituent effects on absorption spectra of pH indicators: an experimental and computational study of sulfonphthaleine dyes
Thierry De Meyer
Karen Hemelsoet
Veronique Van Speybroeck
Karen De Clerck
A1
Journal Article
in
DYES AND PIGMENTS
2014
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
Tailoring metal-organic frameworks for adsorption applications
Danny Vanpoucke
Toon Verstraelen
Matthias Vandichel
An Ghysels
Kurt Lejaeghere
Veronique Van Speybroeck
C3
Conference
2014
Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence
Danny Vanpoucke
Stefaan Cottenier
Veronique Van Speybroeck
Isabel Van Driessche
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
2014
The influence of immobilization on the selectivity of Jacobsen-salen complexes
Thomas Bogaerts
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2014
Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems
Stijn Billiet
Kevin De Bruycker
Frank Driessen
Hannelore Goossens
Veronique Van Speybroeck
Johan Winne
Filip Du Prez
A1
Journal Article
in
NATURE CHEMISTRY
2014
Triazolinediones enabling click and transclick reactions
Stijn Billiet
Kevin De Bruycker
Hannes Houck
Frank Driessen
Hannelore Goossens
Veronique Van Speybroeck
Johan Winne
Filip Du Prez
C3
Conference
2014
Unraveling the mechanism of the manganese-salen epoxidation
Thomas Bogaerts
Andy Van Yperen-De Deyne
Sebastian Wouters
Dimitri Van Neck
Pascal Van Der Voort
Veronique Van Speybroeck
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
Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots
Michael Sluydts
Zeger Hens
Veronique Van Speybroeck
Stefaan Cottenier
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
An extended Pareto approach to computational materials design
Kurt Lejaeghere
Stefaan Cottenier
Veronique Van Speybroeck
C3
Conference
2013
Bimetallic-organic framework as a zero-leaching catalyst in the aerobic oxidation of cyclohexene
Ying-Ya Liu
Karen Leus
Thomas Bogaerts
Karen Hemelsoet
Els Bruneel
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
CHEMCATCHEM
2013
Bipyridine-based nanosized metal-organic framework with tunable luminescence by a postmodification with Eu(III): an experimental and theoretical study
Ying-Ya Liu
Roel Decadt
Thomas Bogaerts
Karen Hemelsoet
Anna Kaczmarek
Dirk Poelman
Michel Waroquier
Veronique Van Speybroeck
Rik Van Deun
Pascal Van Der Voort
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2013
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications
Danny Vanpoucke
Stefaan Cottenier
Veronique Van Speybroeck
Sofie Van Damme
Patrick Bultinck
Isabel Van Driessche
C3
Conference
2013
Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications
Danny Vanpoucke
Sofie Van Damme
Stefaan Cottenier
Patrick Bultinck
Isabel Van Driessche
Veronique Van Speybroeck
C3
Conference
2013
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: understanding structural effects on polymerization behavior based on molecular modeling
Hannelore Goossens
Saron Catak
Mathias Glassner
Victor Retamero De La Rosa
Bryn Monnery
Frank De Proft
Veronique Van Speybroeck
Richard Hoogenboom
A1
Journal Article
in
ACS MACRO LETTERS
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
Covalent immobilization of the Jacobsen catalyst on mesoporous phenolic polymer : a highly enantioselective and stable asymmetric epoxidation catalyst
Jeroen De Decker
Thomas Bogaerts
Ilke Muylaert
Sander Delahaye
Frederic Lynen
Veronique Van Speybroeck
An Verberckmoes
Pascal Van Der Voort
A1
Journal Article
in
MATERIALS CHEMISTRY AND PHYSICS
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
Design of enantioselective catalysts in MOF architectures : a combined theoretical and experimental approach
Thomas Bogaerts
Matthias Vandichel
Pascal Van Der Voort
Veronique Van Speybroeck
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
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
Mn-salen@MIL101(Al) : a heterogeneous, enantioselective catalyst synthesized using a 'bottle around the ship' approach
Thomas Bogaerts
Andy Van Yperen-De Deyne
Ying-Ya Liu
Frederic Lynen
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
CHEMICAL COMMUNICATIONS
2013
Modelling the effect of linker substituents on reactions in MOFs
Matthias Vandichel
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Modulating active sites in MOFs for improved Lewis acid or base catalysis
F Vermoortele
P Valvekens
A Vimont
Veronique Van Speybroeck
D De Vos
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
Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow
Lien Van der Schueren
Thierry De Meyer
Iline Steyaert
Özgür Ceylan
Karen Hemelsoet
Veronique Van Speybroeck
Karen De Clerck
A1
Journal Article
in
CARBOHYDRATE POLYMERS
2013
Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas : total versus accessible silanols
Matthias Ide
Mohamad El-Roz
Els De Canck
Aurélie Vicente
Tom Planckaert
Thomas Bogaerts
Isabel Van Driessche
Frederic Lynen
Veronique Van Speybroeck
Frédéric Thybault-Starzyk
et al.
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2013
Ranking the stars : a refined Pareto approach to computational materials design
Kurt Lejaeghere
Stefaan Cottenier
Veronique Van Speybroeck
A1
Journal Article
in
PHYSICAL REVIEW LETTERS
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
Ti-functionalized NH₂-MIL-47 : an effective and stable epoxidation catalyst
Karen Leus
Gauthier Vanhaelewyn
Thomas Bogaerts
Ying-Ya Liu
Maria Dolores Esquivel Merino
Freddy Callens
Guy Marin
Veronique Van Speybroeck
Henk Vrielinck
Pascal Van Der Voort
A1
Journal Article
in
CATALYSIS TODAY
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 enantioselective catalysts in MOF architectures : a combined theoretical and experimental approach
Thomas Bogaerts
Matthias Vandichel
Veronique Van Speybroeck
Pascal Van Der Voort
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
Entropy-driven chemisorption of NOx on phosphotungstic acid
Steven Heylen
Lennart Joos
Tatjana N Parac-Vogt
Veronique Van Speybroeck
Christine EA Kirschhock
Johan A Martens
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
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
Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach
Thierry De Meyer
Karen Hemelsoet
Lien Van der Schueren
Ewald Pauwels
Karen De Clerck
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2012
Kinetic study on 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
Mechanism of NOx Chemisorption on Solid Phosphotungstic Acid
S Heylen
Lennart Joos
Veronique Van Speybroeck
C Kirschhock
T Parac-Bogt
JA Martens
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
Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts
Jeroen Van der Mynsbrugge
Melina Visur
Unni Olsbye
Pablo Beato
Morten Bjorgen
Veronique Van Speybroeck
Stian Svelle
A1
Journal Article
in
JOURNAL OF CATALYSIS
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
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis
Lennart Joos
Ivo Filot
Michel Waroquier
Stefaan Cottenier
Veronique Van Speybroeck
Rutger A van Santen
C3
Conference
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
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
Synthesis, structural characterization, and catalytic performance of a vanadium-based metal-organic framework (COMOC-3)
Ying-Ya Liu
Karen Leus
Maciej Grzywa
David Weinberger
Katrien Strubbe
Henk Vrielinck
Rik Van Deun
Dirk Volkmer
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
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
The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison
Kurt Lejaeghere
Guido Van Oost
Veronique Van Speybroeck
Stefaan Cottenier
C3
Conference
2012
The ground state elemental crystals as a benchmark set for solid state DFT properties
Kurt Lejaeghere
Veronique Van Speybroeck
Guido Van Oost
Stefaan Cottenier
C3
Conference
2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison
Kurt Lejaeghere
Veronique Van Speybroeck
Guido Van Oost
Stefaan Cottenier
C3
Conference
2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy
Kurt Lejaeghere
Veronique Van Speybroeck
Guido Van Oost
Stefaan Cottenier
C3
Conference
2012
The influence of a polyamide matrix on the halochromic behaviour of the pH-sensitive azo dye Nitrazine Yellow
Lien Van der Schueren
Karen Hemelsoet
Veronique Van Speybroeck
Karen De Clerck
A1
Journal Article
in
DYES AND PIGMENTS
2012
The pH-sensitive properties of azo dyes in aqueous environment
Thierry De Meyer
Karen Hemelsoet
Lien Van der Schueren
Ewald Pauwels
Karen De Clerck
Veronique Van Speybroeck
C3
Conference
2012
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
Tuning of CeO₂ buffer layers for coated superconductors through doping
Danny Vanpoucke
Stefaan Cottenier
Veronique Van Speybroeck
Patrick Bultinck
Isabel Van Driessche
A1
Journal Article
in
APPLIED SURFACE SCIENCE
2012
UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study
Thierry De Meyer
Karen Hemelsoet
Lien Van der Schueren
Ewald Pauwels
Karen De Clerck
Veronique Van Speybroeck
C3
Conference
2012
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
pH sensitivity of Azo Dyes
Thierry De Meyer
Lien Van der Schueren
Karen Hemelsoet
Veronique Van Speybroeck
Karen De Clerck
C3
Conference
2012
2011
A 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
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
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
Constant load testing with in-situ hydrogen charging on martensitic ultra
Lode Duprez
Muhammad Arafin
Filip Van den Abeele
Nicolas Bernier
Diego Belato Rosado
Jonas De Mey
Veronique Van Speybroeck
C1
Conference
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
DFT study of La2Ce2O7 : a question of order
Danny Vanpoucke
Narayanan Vyshnavi
Stefaan Cottenier
Veronique Van Speybroeck
Patrick Bultinck
Isabel Van Driessche
C3
Conference
2011
Deamidation of peptides: succinimide hydrolysis pathways
Saron Catak
Bart De Sterck
RE Bulo
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Density functional theory study of La2Ce2O7 : disordered fluorite versus pyrochlore structure
Danny Vanpoucke
Patrick Bultinck
Stefaan Cottenier
Veronique Van Speybroeck
Isabel Van Driessche
A1
Journal Article
in
PHYSICAL REVIEW B
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
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 kinetic studies of zeolite-catalyzed reactions relevant for the MTO process
Veronique Van Speybroeck
C3
Conference
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
Furan-oxidation-triggered inducible DNA cross-linking: acyclic versus cyclic furan-containing building blocks-on the benefit of restoring the cyclic sugar backbone
Kristof Stevens
Diederica Claeys
Saron Catak
Sara Figaroli
Michal Hocek
Jan M Tromp
Stefan Schurch
Veronique Van Speybroeck
Annemieke Madder
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
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
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
Tuning of CeO2 buffer layers for coated superconductors through metal doping
Danny Vanpoucke
Stefaan Cottenier
Veronique Van Speybroeck
Patrick Bultinck
Isabel Van Driessche
C3
Conference
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
A computational approach to the free radical polymerization of acrylates and methacrylates
Isa Degirmenci
Veronique Van Speybroeck
Viktorya Aviyente
Dissertation
2010
A coordinative saturated vanadium containing metal organic framework that shows a remarkable catalytic activity
Karen Leus
Ilke Muylaert
Veronique Van Speybroeck
Guy Marin
Pascal Van Der Voort
P1
Conference
2010
A detailed study of the catalytic performance of V, Co and Cu MOFs in the oxidation of cyclohexene
Karen Leus
Ilke Muylaert
An Verberckmoes
Guy Marin
Ying-Ya Liu
Veronique Van Speybroeck
Pascal Van Der Voort
C3
Conference
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
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
Development of metal organic frameworks as heterogeneous catalysts
Karen Leus
Ilke Muylaert
Matthias Vandichel
Veronique Van Speybroeck
Guy Marin
Pascal Van Der Voort
C3
Conference
2010
Development of vanadium-containing metal-organic frameworks as heterogeneous catalysts
Karen Leus
M Vandichel
A Verberckmoes
Veronique Van Speybroeck
Guy Marin
Pascal Van Der Voort
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
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
First principle kinetics studies of zeolite catalyzed reactions
Veronique Van Speybroeck
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
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 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
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
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
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 calculation of thermodynamic properties of molecules
Veronique Van Speybroeck
Rafiqul Gani
Robert Johan Meier
A1
Journal Article
in
CHEMICAL SOCIETY REVIEWS
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
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
Combination of experimental and computational chemistry in the synthesis of new azahetrocycles
Diederica Claeys
Christian Stevens
Veronique Van Speybroeck
Dissertation
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
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations
Bart De Sterck
Saron Catak
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2009
First principle chemical kinetics in nanoporous materials
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
Levofloxacin ozonation in water: rate determining process parameters and reaction pathway elucidation
Bavo De Witte
Herman Van Langenhove
Karen Hemelsoet
Kristof Demeestere
Patrick De Wispelaere
Veronique Van Speybroeck
Jo Dewulf
A1
Journal Article
in
CHEMOSPHERE
2009
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
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
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
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
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 principle chemical kinetics: from gas phase to supramolecular systems
Veronique Van Speybroeck
C3
Conference
2008
First principle chemical kinetics: from isolated molecules to supramolecular systems
Veronique Van Speybroeck
C3
Conference
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
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
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
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
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
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
Unraveling the Reaction Mechanism of Industrial Processes in Zeolite Catalysis: a Quantum Chemical Approach
David Lesthaeghe
Veronique Van Speybroeck
Guy Marin
Dissertation
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
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
Modeling elementary reactions in coke formation from principles
Veronique Van Speybroeck
Karen Hemelsoet
D Moran
L Radom
Guy Marin
C3
Conference
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
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
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
Extensive DFT study on the failure of direct mechanisms in the zeolite-catalyzed MTO process
D Lesthaeghe
Veronique Van Speybroeck
Guy Marin
M Waroquier
C3
Conference
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
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
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
A recent development in computational chemistry: chemical reactions from first principles molecular dynamics simulations
Veronique Van Speybroeck
RJ MEIER
A1
Journal Article
in
CHEMICAL SOCIETY REVIEWS
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 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
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
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
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
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
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