A1 publications Veronique Van Speybroeck

2026 

Impact of artificial intelligence on heterogeneous catalysis: general discussion
[...]; Van Speybroeck V.
Faraday Discussions 2026. (Online Version of Record before inclusion in an issue)
https://doi.org/10.1039/d6fd90023b  

The Catalysed Electrophilic Aromatic Bromination of Benzenes: Insights from Density Functional Theory and Biased Molecular Dynamics Simulations
Deraet X.; Desmedt E.; Bocus M.; Van Speybroeck V.; De Proft F.
Physical Chemistry Chemical Physics 2026. (Online Version of Record before inclusion in an issue). IF: 2.9 116/185 [Q3] (IF & ranking 2024)
https://doi.org/10.1039/d6cp01998f

A consistent dynamics view on nanoporous catalysts in action across length and time scales
Van Speybroeck V.; Bocus M.; Chen W.; Cnudde P.
Faraday Discussions 2026.
https://doi.org/10.1039/d6fd00001k

Computational Screening of Zeolitic Imidazolate Frameworks for Optical Sensing of VOCs via Refractive Index Modulation
Ghosh A.; Maurin G.; Van Speybroeck V.; Vanduyfhuys L.
Journal of Physical Chemistry C 2026. 130, (15): 5547 - 5558. IF: 3.2 95/185 [Q2] (IF & ranking 2024)
https://doi.org/10.1021/acs.jpcc.5c07148

A consistent dynamics view on nanoporous catalysts in action across length and time scales
Van Speybroeck V.; Bocus M.; Chen W.; Cnudde P.
Faraday Discussions 2026. (Online Version of Record before inclusion in an issue).
https://doi.org/10.1039/D6FD00001K 

A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids
De Witte K.; Braeckevelt T.; Bocus M.; Vandenhaute S.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2026. 22, (12), 5979 - 5990. IF: 5.5 60/185 [Q2] (IF & ranking 2024)
https://doi.org/10.1021/acs.jctc.6c00348

First-Principles Simulations of Chemical Transformations in Nanoporous Materials and Industrial Catalysts
Van Speybroeck V.; Temmerman W.; Bocus M.; Vanduyfhuys L.
Annual Reviews of Physical Chemistry 2026. 77: 371 - 395. IF: 11.7 26/185 [Q1]
https://doi.org/10.1146/annurev-physchem-082624-014800

The effect of the A-site cation on the phase transition temperature of metal halide perovskites
Braeckevelt T.; Vandenhaute S.; Rogge S. M. J.; Hofkens J.; Van Speybroeck V.
Journal of Materials Chemistry A 2026. IF: 63/461 [Q1] (IF & ranking 2024)
https://doi.org/10.48550/arXiv.2602.20058

Diamine Grafting of Pyrazole-Based MOF-303 for Diluted-Source CO2 Capture
Mastronardi G.; Perego J.; Bezuidenhout C. X.; Temmerman W.; Van Speybroeck V.; Crocellà V.; Bracco S.; Li Pira N.; Comotti A.; Bordiga S.
Small 2026. 22(23): e14197. IF: 24/239 [Q1] (IF & ranking 2024)
https://doi.org/10.1002/smll.202514197

Understanding the entanglement between diffusion and reaction by probing the mobility of ketene in chabazites 
Chen W.; Cnudde P.; Van Speybroeck V.
Journal of Catalysis 2026. 453: 116546. IF: 6.5 50/185 [Q2] (IF & ranking 2024) 
https://doi.org/10.1016/j.jcat.2025.116546 

2025

Generating a Stable Higher-Symmetry CsPbI3 Perovskite Phase in Ambient Conditions: Unveiling the Stabilization Mechanism
Saha R. A.; Papadopoulo A.; Ariza R.; Degutis G.; Skvortsova I.; Braeckevelt T.; De Angelis F.; Solano E.; de Sousa Gouveia dos Anjos J. P.; Pintor-Monroy M. I.; Mongilyov I.; God B.; Rubio-Zuazo J.; Genoe J.; Meneghini C.; Steele J. A.; Bals S.; Van Speybroeck V.; Hofkens J.
ACS Nano 2025. 19, (31): 28540 - 28553. IF: 16.1 16/239 [Q1] (IF & ranking 2024)
https://pubs.acs.org/doi/10.1021/acsnano.5c07700

Best-Practice Reporting for Porous Materials Adsorption Data 
Siderius D.; Evans J. D.; Iacomi P.; Vanduyfhuys L.; Van Speybroeck V.; Bon V.; Kaskel S.
Angewandte Chemie - International Edition 2025. 64(44): e202513606. IF: 17.0 15/239 [Q1] (IF & ranking 2024)
https://doi.org/10.1002/anie.202513606

Design of a Tunable, High-performance Mixed Matrix Membrane Platform for Gas Separations 
Tan X.; Robijns S.; Lamaire A.; Goeminne R.; De Witte N.; Dickmann M.; Verbeke R.; Van der Donck T.; de Oliveira Silva R.; Ke Q.; Aslam I.; Van Goethem C.; Donckels T.; Helm R.; Sakellariou D.; Van Assche T.; Van Speybroeck V.; Dusselier M.; Vankelecom I.
Advanced Materials 2025. 37(34): 2502393. IF: 26.8 6/239 [Q1] (IF & ranking 2024) 

Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks 
Vrancken D.; Ganne S.; Verraes D.; Braeckevelt T.; Devos L.; Vanderstraeten L.; Haegeman J.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2025. 21(16): 7830 - 7844. IF: 5.5 60/185 [Q2] (IF & ranking 2024) 
https://doi.org/10.1021/acs.jctc.5c00796

MIL-91(Al) to Boost Solid–Solid Conversion Reactions in Li-Se Batteries 
Mutlu-Cetinkaya T.; Dobbelaere P.; Temmerman W.; Lu W.; Pimenta V.; Van Speybroeck V.; Demir-Cakan R.
Energy & Environmental Materials 2025. 8(5): e70038. IF: 14.1 33/461 [Q1] (IF & ranking 2024) 
https://doi.org/10.1002/eem2.70038

Cluster-Based Machine Learning Potentials to Describe Disordered MetalOrganic Frameworks up to the Mesoscale 
Dobbelaere P.; Vandenhaute S.; Van Speybroeck V.
Chemistry of Materials 2025. 37(15): 5696 - 5709. IF: 7.0 45/185 [Q1] (IF & ranking 2024) 
http://dx.doi.org/10.1021/acs.chemmater.5c00821

High-performance hydrophobic MOFs for selective acetone capture under humid conditions 
Grigoletto S.; Karami K.; Maye I.; Padunnappattu A.; Ravichandran S.; Wahiduzzaman M.; Vanduyfhuys L.; Van Speybroeck V.; Thommes M.; Denayer J. F. M.; Stock N.; Maurin G.
Journal of Materials Chemistry A 2025. 13(32): 26401 - 26412. IF: 9.5 63/461 [Q1] (IF & ranking 2024) 
https://doi.org/10.1039/D5TA03712C

Formaldehyde-Mediated Initial Carbon–Carbon Bond Formation in Zeolite-Catalyzed Methanol-to-Hydrocarbon Conversion 
Chen W.; Sobalska J.; Fu W.; Tarach K. A.; Bocus M.; Tang T.; Góra-Marek K.; Van Speybroeck V.
Journal of the American Chemical Society 2025. 147(28): 24719 - 24733. IF: 15.7 17/239 [Q1] (IF & ranking 2024) 
http://dx.doi.org/10.1021/jacs.5c06141

Totally conjugated and coplanar covalent organic frameworks as photocatalysts for water purification: Reduction of Cr (VI) while oxidizing water borne organic pollutants 
Wang L.; Chakraborty J.; Rawat K. S.; Deng M.; Sun J.; Wang Y.; Van Speybroeck V.; Van Der Voort P.
Separation and Purification Technology 2025. 359(1): 130368. IF: 9.0 16/176 [Q1] (IF & ranking 2024) 
https://doi.org/10.1016/j.seppur.2024.130368

Direct aminolysis of methyl esters with ammonia in continuous flow through Bayesian optimization 
Vandekerckhove B.; Desimpel S.; Ruttens B.; Bocus M.; Temmerman W.; Metten B.; Van Speybroeck V.; Heugebaert T. S. A.; Stevens C. V.
Reaction Chemistry & Engineering 2025. 10: 1887 - 1896. IF: 3.1 105/239 [Q2] (Impact factor and ranking 2024) 
https://doi.org/10.1039/D5RE00163C

Increasing the Phase Stability of CsPbI3 Nanocrystals by Zn2+ and Cd2+ Addition: Synergy of Transmission Electron Microscopy and Molecular Dynamics 
Skvortsova I.; Braeckevelt T.; De Backer A.; Schrenker N. J.; Pradhan B.; Hofkens J.; Van Aert S.; Van Speybroeck V.; Bals S.
ACS Nano 2025. 19(18): 17698 - 17708. IF: 16.1 16/239 [Q1] (IF & ranking 2024) 
http://dx.doi.org/10.1021/acsnano.5c01825

Computational Modeling of the Mobility, Stability and Al Positioning Ability of Cyclic Cationic Organic Structure-Directing Agents in AEI Zeolite 
Ferri P.; Cnudde P.; Moliner M.; Van Speybroeck V.; Boronat M.
JACS Au 2025. 5(3): 1471 - 1481. IF: 8.7 38/239 [Q1] (IF & ranking 2024) 
https://doi.org/10.1021/jacsau.5c00094

Transforming 2D Imine into 3D Thiazole Covalent Organic Frameworks by Conjugated Connectors: Fully Conjugated Photocatalysts 
Deng M.; Chakraborty J.; Wang G.; Rawat K. S.; Bourda L.; Sun J.; Nath I.; Ji Y.; Geiregat P.; Van Speybroeck V.; Feng X.; Van Der Voort P.
Journal of the American Chemical Society 2025. 147(12): 10219 - 10230. IF: 15.7 17/239 [Q1] (IF & ranking 2024) 
https://doi.org/10.1021/jacs.4c15825

Ab Initio Predictions of Adsorption in Flexible Metal–Organic Frameworks for Water Harvesting Applications 
Goeminne R.; Van Speybroeck V.
Journal of the American Chemical Society 2025. 147(4): 3615 - 3630. IF: 15.7 17/239 [Q1] (IF & ranking 2024) 
https://doi.org/10.1021/jacs.4c15287

Confined hot-pressurized water in Brønsted-acidic beta zeolite speeds up the O-demethylation of guaiacol 
Bocus M.; Van den Broeck E.; Wu X.; Bal M.; Bomon J.; Vanduyfhuys L.; Sels B. F.; Maes B. U. W.; Van Speybroeck V.
Nature Catalysis 2025. 8: 33 - 45. 
https://doi.org/10.1038/s41929-024-01282-6

Mesoporous Acridinium-Based Covalent Organic Framework for Long-lived Charge-Separated Exciton Mediated Photocatalytic [4+2] Annulation 
Nath I.; Chakraborty D.; Rawat K. S.; Ji Y.; Wang R.; Molkens K.; De Geyter N.; Morent R.; Van Speybroeck V.; Geiregat P.; Van Der Voort P.
Advanced Materials 2025. 37(1) IF: 26.8 6/239 [Q1] (IF & ranking 2024) 
https://doi.org/10.1002/adma.202413060

Computational Modeling of Reticular Materials: The Past, the Present, and the Future 
Temmerman W.; Goeminne R.; Rawat K. S.; Van Speybroeck V.
Advanced Materials 2025. 37(52): 2412005. IF: 26.8 6/239 [Q1] (IF & ranking 2024) 
https://doi.org/10.1002/adma.202412005

The Operando Nature of Isobutene Adsorbed in Zeolite H−SSZ−13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy 
Bocus M.; Vandenhaute S.; Van Speybroeck V.
Angewandte Chemie - International Edition 2025. 64(1): e202413637. IF: 17.0 15/239 [Q1] (IF & ranking 2024) 
https://doi.org/10.1002/anie.202413637

2024

Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites 
Lamaire A.; Wieme J.; Vandenhaute S.; Goeminne R.; Rogge S. M. J.; Van Speybroeck V.
Nature Communications 2024. 15(1): 9997. IF: 15.7 10/136 [Q1] 
http://dx.doi.org/10.1038/s41467-024-54358-z

In-Depth Thermodynamic and Kinetic Analysis of Ethane Diffusion in ZIF-8 
Schmidt B.; Cnudde P.; Van Speybroeck V.; Vanduyfhuys L.
Journal of Physical Chemistry C 2024. 128(43): 18509 - 18523. IF: 3.2 95/185 [Q2] http://dx.doi.org/10.1021/acs.jpcc.4c04790

Investigation of the Octahedral Network Structure in Formamidinium Lead Bromide Nanocrystals by Low-Dose Scanning Transmission Electron Microscopy 
Schrenker N. J.; Braeckevelt T.; De Backer A.; Livakas N.; Yu C.-P.; Friedrich T.; Roeffaers M. B. J.; Hofkens J.; Verbeeck J.; Manna L.; Van Speybroeck V.; Van Aert S.; Bals S.
Nano Letters 2024. 24(35): 10936 - 10942. IF: 9.1 34/239 [Q1] 
https://doi.org/10.1021/acs.nanolett.4c02811

Turning carbon dioxide into dialkyl carbonates through guanidinium-assisted SN2 ion-pair process 
Delcorps J.; Rawat K. S.; Wells M.; Ayed E. B.; Grignard B.; Detrembleur C.; Blankert B.; Gerbaux P.; Van Speybroeck V.; Coulembier O.
Cell Reports Physical Science 2024. 5(7): 102057. IF: 7.3 44/239 [Q1] 
https://doi.org/10.1016/j.xcrp.2024.102057

Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low pressure regime 
Ravichandran S.; Najafi M.; Goeminne R.; Denayer J. F. M.; Van Speybroeck V.; Vanduyfhuys L.
Journal of Chemical Theory and Computation 2024. 20(12): 5225 - 5240. IF: 5.5 60/185 [Q2] 
https://doi.org/10.1021/acs.jctc.4c00293

Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations 
Oktavian R.; Goeminne R.; Glasby L. T.; Song P.; Huynh R.; Qazvini O. T.; Ghaffari-Nik O.; Masoumifard N.; Cordiner J. L.; Hovington P.; Van Speybroeck V.; Moghadam P. Z.
Nature Communications 2024. 15(1): 3898. IF: 15.7 10/136 [Q1] 
https://doi.org/10.1038/s41467-024-48136-0

Unraveling the Mechanisms of Zirconium Metal-Organic Frameworks-Based Mixed-Matrix Membranes Preventing Polysulfide Shuttling 
Lu W.; Pang Z.; Lamaire A.; Liu F.; Dai S.; Pinto M. L.; Demir-Cakan R.; Tan K. O.; Van Speybroeck V.; Pimenta V.; Serre C.
Small Science 2024. 4(6): 2300339. IF: 8.3 81/461 [Q1] 
http://dx.doi.org/10.1002/smsc.202300339

High-Throughput Screening of Covalent Organic Frameworks for Carbon Capture Using Machine Learning 
De Vos J.; Ravichandran S.; Borgmans S.; Vanduyfhuys L.; Van Der Voort P.; Rogge S. M. J.; Van Speybroeck V.
Chemistry of Materials 2024. 36(9): 4315 - 4330. IF: 7.0 45/185 [Q1] 
http://dx.doi.org/10.1021/acs.chemmater.3c03230

Computational Protocol for the Spectral Assignment of NMR Resonances in Covalent Organic Frameworks 
Vanlommel S.; Borgmans S.; Chandran C. V.; Radhakrishnan S.; Van Der Voort P.; Breynaert E.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2024. 20(9): 3823 - 3838. IF: 5.5 60/185 [Q2] 
https://doi.org/10.1021/acs.jctc.3c01414

Development of porous organic polymers as metal free photocatalysts for the aromatization of N-heterocycles 
Debruyne M.; Raeymackers N.; Vrielinck H.; Radhakrishnan S.; Breynaert E.; Delaey M.; Laemont A.; Leus K.; Everaert J.; Poelman D.; Morent R.; De Geyter N.; Van Der Voort P.; Van Speybroeck V.; Stevens C.; Heugebaert T. S. A.
ChemCatChem 2024. 16(7) IF: 3.9 84/185 [Q2] 
https://doi.org/10.1002/cctc.202301205

The application of porous organic polymers as metal free photocatalysts in organic synthesis 
Debruyne M.; Van Der Voort P.; Van Speybroeck V.; Stevens C.
Chemistry-A European Journal 2024. 30(29) IF: 3.7 95/239 [Q2] 
http://dx.doi.org/10.1002/chem.202400311

The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions 
Mancuso J. L.; Van Speybroeck V.
Journal of Catalysis 2024. 429: 115211. IF: 6.5 50/185 [Q2] 
http://dx.doi.org/10.1016/j.jcat.2023.115211

Following the dynamics of industrial catalysts under operando conditions 
Van Speybroeck V.
PNAS 2024. 121(2): e2319800121. IF: 9.1 14/136 [Q1] 
http://dx.doi.org/10.1073/pnas.2319800121

OGRe: Optimal grid refinement protocol for accurate free energy surfaces and its application to proton hopping in zeolites and 2D COF stacking 
Borgmans S.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2024. 19(24): 9032 - 9048. IF: 5.5 60/185 [Q2] 
http://dx.doi.org/10.26434/chemrxiv-2023-nl8r3

2023

A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials 
Hoffman A. E. J.; Temmerman W.; Campbell E.; Damin A. A.; Lezcano-Gonzalez I.; Beale A. M.; Bordiga S.; Hofkens J.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2023. 20(2): 513 - 531. IF: 5.7 52/178 [Q2] 
http://dx.doi.org/10.1021/acs.jctc.3c00942

Phosphorous Covalent Triazine Framework based Nanomaterials for the Electrocatalytic Hydrogen Evolution Reaction 
Jena H. S.; Krishnaraj C.; Satpathy B. K.; Rawat K. S.; Leus K.; Veerapandian S.; Morent R.; De Geyter N.; Van Speybroeck V.; Pradhan D.; Van Der Voort P.
ACS Applied Nano Materials 2023. 6(24): 22684 - 22692. IF: 5.3 122/439 [Q2] 
https://doi.org/10.1021/acsanm.3c03248

Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites 
Teunissen J.; Braeckevelt T.; Skvortsova I.; Guo J.; Pradhan B.; Debroye E.; Roeffaers M.; Hofkens J.; Van Aert S.; Bals S.; Rogge S. M. J.; Van Speybroeck V.
Journal of Physical Chemistry C 2023. 127(48): 23400 - 23411. IF: 3.3 82/178 [Q2] 
http://dx.doi.org/10.1021/acs.jpcc.3c05770

Super-Oxidizing Covalent Triazine Framework Electrocatalyst for Two-Electron Water Oxidation to H2O2 
Khan R.; Chakraborty J.; Rawat K. S.; Morent R.; De Geyter N.; Van Speybroeck V.; Van Der Voort P.
Angewandte Chemie - International Edition 2023. 62(47) IF: 16.1 14/231 [Q1] 
http://dx.doi.org/10.1002/anie.202313836

The Electrophilic Aromatic Bromination of Benzenes: Mechanistic and Regioselective Insights from Density Functional Theory 
Deraet X.; Desmedt E.; Van Lommel R.; Van Speybroeck V.; De Proft F.
Physical Chemistry Chemical Physics 2023. 25: 28581 - 28594. IF: 2.9 100/178 [Q3] 
https://doi.org/10.1039/D3CP03137C

On the Prediction of Spectroscopic Fingerprints of Co2+ Complexes Relevant for the ZIF Nucleation Process 
De Bruecker L.; Filez M.; Van Speybroeck V.
Inorganic Chemistry 2023. 62(40): 16304 - 16322. IF: 5.436 5/46 [Q1] 
http://dx.doi.org/10.1021/acs.inorgchem.3c01355

Operando modeling of zeolite catalyzed reactions using first principle molecular dynamics simulations 
Van Speybroeck V.; Bocus M.; Cnudde P.; Vanduyfhuys L.
ACS Catalysis 2023. 13(17): 11455 - 11493. IF: 11.7 21/178 [Q1] 
http://dx.doi.org/10.1021/acscatal.3c01945

Engineering of Phenylpyridine- and Bipyridine-Based Covalent Organic Frameworks for Photocatalytic Tandem Aerobic Oxidation/Povarov Cyclization 
Debruyne M.; Borgmans S.; Radhakrishnan S.; Breynaert E.; Vrielinck H.; Leus K.; Laemont A.; De Vos J.; Rawat K. S.; Vanlommel S.; Rijckaert H.; Salemi H.; Everaert J.; Vanden Bussche F.; Poelman D.; Morent R.; De Geyter N.; Van Der Voort P.; Van Speybroeck V.; Stevens C. V.
ACS Applied Materials & Interfaces 2023. 15(29): 35092 - 35106. IF: 8.2 83/461 [Q1] 
http://dx.doi.org/10.1021/acsami.3c07036

Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework 
Titov K.; Ryder M. R.; Lamaire A.; Zeng Z.; Chaudhari A. K.; Taylor J.; Mahdi E. M.; Rogge S. M. J.; Mukhopadhyay S.; Rudić S.; Van Speybroeck V.; Fernandez-Alonso F.; Tan J.-C.
Physical Review Materials 2023. 7(7): 073402. IF: 3.1 208/439 [Q2] 
http://dx.doi.org/10.1103/PhysRevMaterials.7.073402

DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials 
Goeminne R.; Vanduyfhuys L.; Van Speybroeck V.; Verstraelen T.
Journal of Chemical Theory and Computation 2023. 19(18): 6313 - 6325. IF: 5.7 52/178 [Q2] 
http://dx.doi.org/10.1021/acs.jctc.3c00495

Exploring the Charge Storage Dynamics in Donor–Acceptor Covalent Organic Frameworks Based Supercapacitors by Employing Ionic Liquid Electrolyte 
Chatterjee A.; Sun J.; Rawat K. S.; Van Speybroeck V.; Van Der Voort P.
Small 2023. 19(46) IF: 13.0 25/231 [Q1] 
http://dx.doi.org/10.1002/smll.202303189

Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates 
Cnudde P.; Waroquier M.; Van Speybroeck V.
Catalysis Science & Technology 2023. 13(16): 4857 - 4872. IF: 4.4 68/178 [Q2] 
http://dx.doi.org/10.1039/D3CY00642E

The role of phonons in switchable MOFs: a model material perspective 
Hoffman A. E. J.; Senkovska I.; Van Speybroeck V.; Kaskel S.
Journal of Materials Chemistry A 2023. 11(28): 15286 - 15300. IF: 10.8 46/439 [Q1] 
http://dx.doi.org/10.1039/d3ta02214e

Pyrene-Based Covalent Organic Frameworks for Photocatalytic Hydrogen Peroxide Production
Sun J.; Jena H. S.; Krishnaraj C.; Rawat K. S.; Abednatanzi S.; Chakraborty J.; Laemont A.; Liu W.; Chen H.; Liu Y.-Y.; Leus K.; Vrielinck H.; Van Speybroeck V.; Van Der Voort P.
Angewandte Chemie - International Edition 2023. 62(19): e202216719. IF: 16.1 14/231 [Q1] 
http://dx.doi.org/10.1002/anie.202216719

Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions 
Van Speybroeck V.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2023. 381(2250): 20220239. IF: 4.3 23/134 [Q1] 
https://doi.org/10.1098/rsta.2022.0239

Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material 
Rogge S. M. J.; Borgmans S.; Van Speybroeck V.
Matter 2023. 6(5): 1435 - 1462. IF: 18.4 22/439 [Q1] 
http://dx.doi.org/10.1016/j.matt.2023.02.009

Understanding the phase transition mechanism in the lead-halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy 
Hoffman A. E. J.; Saha R. A.; Borgmans S.; Puech P.; Braeckevelt T.; Steele J. A.; Hofkens J.; Van Speybroeck V.
APL Materials 2023. 11(4): 041124. IF: 5.3 122/439 [Q2] 
http://dx.doi.org/10.1063/5.0144344

Microscopic Linker Distribution in Mixed-Linker Zeolitic Imidazolate Frameworks via Computational Raman Spectroscopy: Implications for Gas Separation 
Hoffman A. E. J.; Marreiros J.; Rogge S. M. J.; Ameloot R.; Van Speybroeck V.
ACS Applied Nano Materials 2023. 6(7): 5645 - 5652. IF: 5.3 122/439 [Q2] 
http://dx.doi.org/10.1021/acsanm.3c00106

Analysing the potential of the selective dissolution of elastane from mixed fiber textile waste 
Phan K. T.; Ügdüler S.; Harinck L.; Denolf R.; Roosen M.; O'Rourke G.; De Vos D.; Van Speybroeck V.; De Clerck K.; De Meester S.
Resources, Conservation & Recycling 2023. 191: 106903. IF: 11.2 6/81 [Q1] 
https://doi.org/10.1016/j.resconrec.2023.106903

Simulations in the era of exascale computing 
Chang C.; Deringer V. L.; Katti K. S.; Van Speybroeck V.; Wolverton C. M.
Nature Reviews Materials 2023. 8(5): 309 - 313. IF: 87.2 1/461 [Q1] 
http://dx.doi.org/10.1038/s41578-023-00540-6

ReDD-COFFEE: A ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings 
De Vos J.; Borgmans S.; Van Der Voort P.; Rogge S. M. J.; Van Speybroeck V.
Journal of Materials Chemistry A 2023. 11(14): 7468 - 7487. IF: 10.8 46/439 [Q1] 
http://dx.doi.org/10.1039/D3TA00470H

Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach 
Vandenhaute S.; Cools-Ceuppens M.; DeKeyser S.; Verstraelen T.; Van Speybroeck V.
npj Computational Materials 2023. 9(1): 19. IF: 9.4 32/178 [Q1] 
http://dx.doi.org/10.1038/s41524-023-00969-x

Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics 
Bocus M.; Goeminne R.; Lamaire A.; Cools-Ceuppens M.; Verstraelen T.; Van Speybroeck V.
Nature Communications 2023. 14(1): 1008. IF: 14.7 8/134 [Q1] 
https://doi.org/10.1038/s41467-023-36666-y

Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks
Borgmans S.; Rogge S. M. J.; De Vos J.; Van Der Voort P.; Van Speybroeck V.
Communications Chemistry 2023. 6(1): 5. IF: 5.9 55/231 [Q1] 
http://dx.doi.org/10.1038/s42004-022-00808-y

Quantum free energy profiles for molecular proton transfers 
Lamaire A.; Cools-Ceuppens M.; Bocus M.; Verstraelen T.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2023. 19(1): 18 - 24. IF: 5.7 52/178 [Q2] 
http://dx.doi.org/10.1021/acs.jctc.2c00874

2022

An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films
Steele J. A.; Braeckevelt T.; Prakasam V.; Degutis G.; Yuan H.; Jin H.; Solano E.; Puech P.; Basak S.; Pintor-Monroy M. I.; Van Gorp H.; Fleury G.; Yang R. X.; Lin Z.; Huang H.; Debroye E.; Chernyshov D.; Chen B.; Wei M.; Hou Y.; Gehlhaar R.; Genoe J.; De Feyter S.; Rogge S. M. J.; Walsh A.; Sargent E. H.; Yang P.; Hofkens J.; Van Speybroeck V.; Roeffaers M. B. J.
Nature Communications 2022. 13: 7513. IF: 16.6 6/73 [Q1] 
https://doi.org/10.1038/s41467-022-35255-9

How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite: a combined computational-experimental investigation 
Vanlommel S.; Hoffman A. E. J.; Smet S.; Radhakrishnan S.; Asselman K.; Chandran C. V.; Breynaert E.; Kirschhock C.; Martens J. A.; Van Speybroeck V.
Chemistry-A European Journal 2022. 28(68): e202202621. IF: 4.3 66/178 [Q2] 
https://doi.org/10.1002/chem.202202621

Influence of the number of ligands and point group on the electronic structure of Co2+ aqua-complexes 
De Bruecker L.; Van Speybroeck V.
Inorganic Chemistry 2022. 61(51): 20743 - 20756. IF: 4.6 5/42 [Q1] 
https://doi.org/10.1021/acs.inorgchem.2c02358

Truly combining the advantages of polymeric and zeolite membranes for gas separations
Tan X.; Robijns S.; Thür R.; Ke Q.; De Witte N.; Lamaire A.; Li Y.; Aslam I.; Van Havere D.; Donckels T.; Van Assche T.; Van Speybroeck V.; Dusselier M.; Vankelecom I.
Science 2022. 378(6625): 1189 - 1194. IF: 56.9 2/73 [Q1] 
http://dx.doi.org/10.1126/science.ade1411

Materials for a changing planet 
Van Speybroeck V.; Maurin G.
Nature Materials 2022. 22(1): 12 - 13. IF: 41.2 1/161 [Q1] 
http://dx.doi.org/10.1038/s41563-022-01419-7

Linker Engineering of 2D Imine Covalent Organic Frameworks for the Heterogeneous Palladium-Catalyzed Suzuki Coupling Reaction 
Krishnaraj C.; Jena H. S.; Rawat K. S.; Schmidt J.; Leus K.; Van Speybroeck V.; Van Der Voort P.
ACS Applied Materials & Interfaces 2022. 14(45): 50923 - 50931. IF: 9.5 55/344 [Q1] 
https://doi.org/10.1021/acsami.2c14882

Insights into the mechanism and reactivity of zeolite catalyzed alkylphenol dealkylation
Bocus M.; Van Speybroeck V.
ACS Catalysis 2022. 11(22): 14227 - 14242. IF: 12.9 22/161 [Q1] 
https://doi.org/10.1021/acscatal.2c03844

Truly combining the advantages of polymeric and zeolite membranes for ultra-high performance gas separations 
Tan X.; Robijns S.; Thür R.; Ke Q.; De Witte N.; Lamaire A.; Li Y.; Aslam I.; Van Havere D.; Donckels T.; Van Assche T.; Van Speybroeck V.; Dusselier M.; Vankelecom I.
Science 2022. 378: 1189 - 1194. IF: 56.9 2/73 [Q1] 
http://dx.doi.org/10.1126/science.ade1411

Stable Amorphous Solid Dispersion of Flubendazole with High Drug Loading via Solvent Electrospinning 
Becelaere J.; Van den Broeck E.; Schoolaert E.; Vanhoorne V.; Van Guyse J. F.R.; Vergaelen M.; Borgmans S.; Creemers K.; Van Speybroeck V.; Vervaet C.; Hoogenboom R.; De Clerck K.
Journal of Controlled Release 2022. 351: 123 - 136. IF: 10.8 11/278 [Q1] 
https://doi.org/10.1016/j.jconrel.2022.09.028

Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials
Braeckevelt T.; Goeminne R.; Vandenhaute S.; Borgmans S.; Verstraelen T.; Steele J. A.; Roeffaers M.; Hofkens J.; Rogge S. M. J.; Van Speybroeck V.
Chemistry of Materials 2022. 34(19): 8561 - 8576. IF: 8.6 63/344 [Q1] 
https://doi.org/10.1021/acs.chemmater.2c01508

Covalent Organic Framework supported Palladium Catalysts 
Salemi H.; Debruyne M.; Van Speybroeck V.; Van Der Voort P.; D'Hooghe M.; Stevens C.
Journal of Materials Chemistry A 2022. 10(39): 20707 - 20729. IF: 11.9 11/119 [Q1] 
https://doi.org/10.1039/D2TA05234B

How the Layer Alignment in Two-dimensional Nanoporous Covalent Organic Frameworks Impacts Its Electronic Properties 
Rawat K. S.; Borgmans S.; Braeckevelt T.; Stevens C. V.; Van Der Voort P.; Van Speybroeck V.
ACS Applied Nano Materials 2022. 5(10): 14377 - 14387. IF: 5.9 98/344 [Q2] 
https://doi.org/10.1021/acsanm.2c02647

Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions 
Hoffman A. E. J.; Senkovska I.; Wieme J.; Krylov A.; Kaskel S.; Van Speybroeck V.
Journal of Materials Chemistry A 2022. 10(33): 17254-17266. IF: 11.9 11/119 [Q1] 
http://dx.doi.org/10.1039/d2ta01678h

How Reproducible are Surface Areas Calculated from the BET Equation? 
Osterrieth J. W. M.; Rampersad J.; Madden D.; Rampal N.; Skoric L.; Connolly B.; Allendorf M. D.; Stavila V.; Snider J. L.; Ameloot R.; Marreiros J.; Ania C.; Azevedo D.; Vilarrasa-Garcia E.; Bu X.-H.; Chang Z.; Bunzen H.; Champness N. R.; Griffin S. L.; Cheng B.; Lin R.-B.; Coasne B.; Cohen S.; Moreton J. C.; Colón Y. J.; Chen L.; Clowes R.; Coudert F.-X.; Cui Y.; Hou B.; D'Alessandro D. M.; Doheny P. W.; Dincă M.; Sun C.; Doonan C.; Huxley M. T.; Evans J. D.; Falcaro P.; Ricco R.; Farha O.; Idrees K. B.; Islamoglu T.; Feng P.; Yang H.; Forgan R. S.; Bara D.; Furukawa S.; Sanchez E.; Gascon J.; Telalović S.; Ghosh S. K.; Mukherjee S.; Hill M. R.; Sadiq M. M.; Horcajada P.; Salcedo-Abraira P.; Kaneko K.; Kukobat R.; Kenvin J.; Keskin S.; Otake K.-i.; Lively R. P.; DeWitt S. J. A.; Llewellyn P. L.; Lotsch B. V.; Emmerling S. T.; Pütz A. M.; Martí-Gastaldo C.; Padial N. M.; García-Martínez J.; Linares N.; Maspoch D.; Suárez del Pino J. A.; Moghadam P. Z.; Oktavian R.; Morris R. E.; Wheatley P. S.; Navarro J.; Petit C.; Danaci D.; Rosseinsky M. J.; Katsoulidis A. P.; Schroeder M.; Han X.; Yang S.; Serre C.; Mouchaham G.; Sholl D. S.; Thyagarajan R.; Siderius D.; Snurr R. Q.; Goncalves R. B.; Telfer S.; Lee S. J.; Ting V. P.; Rowlandson J. L.; Uemura T.; Iiyuka T.; van der Veen M. A.; Rega D.; Van Speybroeck V.; Rogge S. M. J.; Lamaire A.; Walton K. S.; Bingel L. W.; Wuttke S.; Andreo J.; Yaghi O.; Zhang B.; Yavuz C. T.; Nguyen T. S.; Zamora F.; Montoro C.; Zhou H.; Kirchon A.; Fairen-Jimenez D.
Advanced Materials 2022. 34(27): 2201502. IF: 29.4 8/344 [Q1] 
http://dx.doi.org/10.1002/adma.202201502

A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides 
Jacob C.; Baguia H.; Dubart A.; Oger S.; Thilmany P.; Beaudelot J.; Deldaele C.; Peruško S.; Landrain Y.; Michelet B.; Neale S. E.; Romero E.; Moucheron C.; Van Speybroeck V.; Theunissen C.; Evano G.
Nature Communications 2022. 13(1): 560. IF: 16.6 6/73 [Q1] 
http://dx.doi.org/10.1038/s41467-022-28098-x

Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions 
Bocus M.; Vanduyfhuys L.; De Proft F.; Weckhuysen B. M.; Van Speybroeck V.
JACS Au 2022. 2(2): 502 - 514. IF: 8.0 27/230 [Q1] 
https://doi.org/10.1021/jacsau.1c00544

A comparative theoretical study on the solvent dependency of anthocyanin extraction profiles 
Phan K. T.; Van den Broeck E.; Raes K.; De Clerck K.; Van Speybroeck V.; De Meester S.
Journal of Molecular Liquids 2022. 351: 118606. IF: 6.0 4/35 [Q1] 
http://dx.doi.org/10.1016/j.molliq.2022.118606

2021

Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts
Morten M.; Cordero-Lanzac T.; Cnudde P.; Redekop E. A.; Svelle S.; Van Speybroeck V.; Olsbye U.
Journal of Catalysis 2021. 404: 594 - 606. IF: 8.047 18/143 [Q1] 
http://dx.doi.org/10.1016/j.jcat.2021.11.002

Elucidation of the pre-nucleation phase directing metal-organic framework formation 
Filez M.; Caratelli C.; Rivera-Torrente M.; Muniz-Miranda F.; Hoek M.; Altelaar M.; Heck A. J. R.; Van Speybroeck V.; Weckhuysen B. M.
Cell Reports Physical Science 2021. 2(12): 100680. 
http://dx.doi.org/10.1016/j.xcrp.2021.100680

Synthesis of Nitrile-Functionalized Polydentate N-Heterocycles as Building Blocks for Covalent Triazine Frameworks 
Everaert J.; Debruyne M.; Vanden Bussche F.; Van Hecke K.; Heugebaert T. S. A.; Van Der Voort P.; Van Speybroeck V.; Stevens C.
Synthesis-Stuttgart 2021. 55(02): 333 - 340. IF: 3.019 21/56 [Q2] 
http://dx.doi.org/10.1055/a-1626-5749

Unexpected formation of 2,2-dichloro-N-(chloromethyl)acetamides during attempted Staudinger 2,2-dichloro-β-lactam synthesis 
Deketelaere S.; Van den Broeck E.; Cools L.; Deturck D.; Naeyaert H.; Van Hecke K.; Stevens C.; Van Speybroeck V.; D'Hooghe M.
European Journal of Organic Chemistry 2021. 2021(42): 5823 - 5830. IF: 3.261 19/56 [Q2] 
http://dx.doi.org/10.1002/ejoc.202100975

Porous organic polymers as metal free heterogeneous organocatalysts 
Debruyne M.; Van Speybroeck V.; Van Der Voort P.; Stevens C.
Green Chemistry 2021. 23(19): 7361 - 7434. IF: 11.034 23/179 [Q1] 
https://doi.org/10.1039/d1gc02319e

Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations 
Millan R.; Cnudde P.; Van Speybroeck V.; Boronat M.
JACS Au 2021. 1(10): 1778 - 1787. 
http://dx.doi.org/10.1021/jacsau.1c00337

Interfacial study of clathrates confined in reversed silica pores 
Mileo P. M.; Rogge S. M. J.; Houlleberghs M.; Breynaert E.; Martens J. A.; Van Speybroeck V.
Journal of Materials Chemistry A 2021. 9(38): 21835-21844. IF: 14.511 9/119 [Q1] 
http://dx.doi.org/10.1039/D1TA03105H

Hydrogen Clathrates: Next Generation Hydrogen Storage Materials 
Gupta A.; Baron G. V.; Perreault P.; Lenaerts S.; Ciocarlan R.-G.; Cool P.; Mileo P. M.; Rogge S. M. J.; Van Speybroeck V.; Watson G.; Van Der Voort P.; Houlleberghs M.; Breynaert E.; Martens J. A.
Energy Storage Materials 2021. 41: 69 - 107. IF: 20.831 15/345 [Q1] 
http://dx.doi.org/10.1016/j.ensm.2021.05.044

Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al) 
Vandenhaute S.; Rogge S. M. J.; Van Speybroeck V.
Frontiers in Chemistry 2021. 9: 718920. IF: 5.545 59/179 [Q2] 
http://dx.doi.org/10.3389/fchem.2021.718920

Reductive imino-pinacol coupling reaction of halogenated aromatic imines and iminium ions catalyzed by precious metal catalysts using hydrogen 
Dumoleijn K. N. R.; Van den Broeck E.; Stavinoha J.; Van Speybroeck V.; Moonen K.; Stevens C. V.
Journal of Catalysis 2021. 400: 103 - 113. IF: 8.047 18/143 [Q1] 
https://doi.org/10.1016/j.jcat.2021.05.023

Towards modeling spatiotemporal processes in metal–organic frameworks 
Van Speybroeck V.; Vandenhaute S.; Hoffman A. E. J.; Rogge S. M. J.
Trends in Chemistry 2021. 3(8): 605 - 619. IF: 22.448 9/179 [Q1] 
http://dx.doi.org/10.1016/j.trechm.2021.04.003

High-rate nanofluidic energy absorption in porous zeolitic frameworks 
Sun Y.; Rogge S. M. J.; Lamaire A.; Vandenbrande S.; Wieme J.; Siviour C. R.; Van Speybroeck V.; Tan J.-C.
Nature Materials 2021. 20(7): 1015 - 1023. IF: 47.656 1/165 [Q1] 
http://dx.doi.org/10.1038/s41563-021-00977-6

Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development 
Thür R.; Van Havere D.; Smolders S.; Lamaire A.; Wieme J.; Van Speybroeck V.; De Vos D.; Vankelecom I.
Journal of Materials Chemistry A 2021. 9(21): 12782-12796. IF: 14.511 9/119 [Q1] 
http://dx.doi.org/10.1039/D0TA10207E

Overview of N-rich antennae investigated in lanthanide-based temperature sensing 
Vanden Bussche F.; Kaczmarek A. M.; Van Speybroeck V.; Van Der Voort P.; Stevens C. V.
Chemistry-A European Journal 2021. 27(25): 7214-7230. IF: 5.020 64/179 [Q2] 
https://doi.org/10.1002/chem.202100007

Coordination and activation of nitrous oxide by iron zeolites 
Bols M. L.; Snyder B. E. R.; Rhoda H. M.; Cnudde P.; Fayad G.; Schoonheydt R. A.; Van Speybroeck V.; Solomon E. I.; Sels B. F.
Nature Catalysis 2021. 4(4): 332 - 340. IF: 40.706 3/165 [Q1] 
http://dx.doi.org/10.1038/s41929-021-00602-4

Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation 
Wee L. H.; Vandenbrande S.; Rogge S. M. J.; Wieme J.; Asselman K.; Jardim E.; Silvestre-Albero J.; Navarro J.; Van Speybroeck V.; Martens J. A.; Kirschhock C.
Journal of the American Chemical Society 2021. 143(13): 4962-4968. IF: 16.383 16/179 [Q1] 
http://dx.doi.org/10.1021/jacs.0c08942

Non-food applications of natural dyes extracted from agro-food residues: A critical review 
Phan K. T.; Raes K.; Van Speybroeck V.; Roosen M.; De Clerck K.; De Meester S.
Journal of Cleaner Production 2021. 301: 126920. IF: 11.072 24/279 [Q1] 
https://doi.org/10.1016/j.jclepro.2021.126920

Experimental and theoretical evidence for promotional effect of acid sites on the diffusion of alkenes through small-pore zeolites 
Cnudde P.; Redekop E. A.; Dai W.; Porcaro N. G.; Waroquier M.; Bordiga S.; Hunger M.; Li L.; Olsbye U.; Van Speybroeck V.
Angewandte Chemie - International Edition 2021. 60(18): 10016 - 10022. IF: 16.823 15/179 [Q1] 
http://dx.doi.org/10.1002/anie.202017025

Quantifying the likelihood of structural models through a dynamically enhanced powder X‐ray diffraction protocol 
Borgmans S.; Rogge S. M. J.; De Vos J.; Stevens C. V.; Van Der Voort P.; Van Speybroeck V.
Angewandte Chemie - International Edition 2021. 60(16): 8913-8922. IF: 16.823 15/179 [Q1] 
http://dx.doi.org/10.1002/anie.202017153

A comparative study on the photophysical properties of anthocyanins and pyranoanthocyanins 
Phan K. T.; De Meester S.; Raes K.; De Clerck K.; Van Speybroeck V.
Chemistry-A European Journal 2021. 27(19): 5956-5971. IF: 5.020 64/179 [Q2] 
https://doi.org/10.1002/chem.202004639

Texture Formation in Polycrystalline Thin Films of All-Inorganic Lead Halide Perovskite
Steele J. A.; Solano E.; Jin H.; Prakasam V.; Braeckevelt T.; Yuan H.; Lin Z.; de Kloe R.; Wang Q.; Rogge S. M. J.; Van Speybroeck V.; Chernyshov D.; Hofkens J.; Roeffaers M.
Advanced Materials 2021. 33(13): 2007224. IF: 32.086 4/165 [Q1] 
http://dx.doi.org/10.1002/adma.202007224

Identification of vanadium dopant sites in the metal–organic framework DUT-5(Al) 
Maes K.; Martin L. I. D. J.; Khelifi S.; Hoffman A. E. J.; Leus K.; Van Der Voort P.; Goovaerts E.; Smet P. F.; Van Speybroeck V.; Callens F.; Vrielinck H.
Physical Chemistry Chemical Physics 2021. 23(12): 7088 - 7100. IF: 3.945 9/36 [Q1] 
http://dx.doi.org/10.1039/D1CP00695A

Crystals springing into action: metal-organic framework CUK-1 as a pressure-driven molecular spring dagger 
Iacomi P.; Lee J. S.; Vanduyfhuys L.; Cho K. H.; Fertey P.; Wieme J.; Granier D.; Maurin G.; Van Speybroeck V.; Chang J.-S.; Yot P. G.
Chemical Science 2021. 12(15): 5682 - 5687. IF: 9.969 25/179 [Q1] 
http://dx.doi.org/10.1039/D1SC00205H

Unravelling thermal stress due to thermal expansion mismatch in metal-organic frameworks for methane storage 
Wieme J.; Van Speybroeck V.
Journal of Materials Chemistry A 2021. 11(8): 4898-4906. IF: 14.511 9/119 [Q1] 
http://dx.doi.org/10.1039/D0TA09462E

Access to bio-renewable and CO2-based polycarbonates from exovinylene cyclic carbonates 
Siragusa F.; Van den Broeck E.; Ocando C.; Müller A.; De Smet G.; Maes B. U. W.; De Winter J.; Van Speybroeck V.; Grignard B.; Detrembleur C.
ACS Sustainable Chemistry & Engineering 2021. 9(4): 1714 - 1728. IF: 9.224 13/143 [Q1] 
http://dx.doi.org/10.1021/acssuschemeng.0c07683

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 
Lamaire A.; Wieme J.; Hoffman A. E. J.; Van Speybroeck V.
Faraday Discussions 2021. 225: 301 - 323. IF: 4.394 72/765 [Q2] 
http://dx.doi.org/10.1039/D0FD00025F

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
Millan R.; Cnudde P.; Hoffman A. E. J.; Lopes C. W.; Concepcion P.; Van Speybroeck V.; Boronat M.
Journal of Physical Chemistry Letters 2020. 11(23): 10060 - 10066. IF: 6.475 3/37 [Q1] 
http://dx.doi.org/10.1021/acs.jpclett.0c03020

Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites 
Vercammen J.; Bocus M.; Neale S. E.; Bugaev A.; Tomkins P.; Hajek J.; Van Minnebruggen S.; Soldatov A.; Krajnc A.; Van Speybroeck V.; De Vos D.
Nature Catalysis 2020. 3(12): 1002 - 1009. IF: 41.813 2/162 [Q1] 
http://dx.doi.org/10.1038/s41929-020-00533-6

N‐rich porous polymer with isolated Tb3+‐ions displays unique temperature dependent behavior through the absence of thermal quenching 
Vanden Bussche F.; Kaczmarek A. M.; Veerapandian S. K. P.; Everaert J.; Debruyne M.; Abednatanzi S.; Morent R.; De Geyter N.; Van Speybroeck V.; Van Der Voort P.; Stevens C. V.
Chemistry-A European Journal 2020. 26(67): 15596-15604. IF: 5.236 52/178 [Q2] 
http://dx.doi.org/10.1002/chem.202002009

Strongly Reducing (Diarylamino)benzene Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H2O2 Generation 
Krishnaraj C.; Jena H. S.; Bourda L.; Laemont A.; Pachfule P.; Roeser J.; Chandran C. V.; Borgmans S.; Rogge S. M. J.; Leus K.; Stevens C. V.; Martens J. A.; Van Speybroeck V.; Breynaert E.; Thomas A.; Van Der Voort P.
Journal of the American Chemical Society 2020. 142(47): 20107 - 20116. IF: 15.419 15/178 [Q1] 
http://dx.doi.org/10.1021/jacs.0c09684

Structural and photophysical properties of various polypyridyl ligands: A combined experimental and computational study
De Bruecker L.; Everaert J.; Van Der Voort P.; Stevens C. V.; Waroquier M.; Van Speybroeck V.
ChemPhysChem 2020. 21(22): 2489 - 2505. IF: 3.102 11/37 [Q2] 
https://doi.org/10.1002/cphc.202000592

Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts 
Lezcano-Gonzalez I.; Campbell E.; Hoffman A. E. J.; Bocus M.; Sazanovich I. V.; Towrie M.; Agote-Aran M.; Gibson E. K.; Greenaway A.; De Wispelaere K.; Van Speybroeck V.; Beale A. M.
Nature Materials 2020. 19(10): 1081 - . IF: 43.841 1/162 [Q1] 
http://dx.doi.org/10.1038/s41563-020-0800-y

Mechanistic insight into the framework methylation ofH-ZSM-5 for varying methanol loading and Si/Al ratiousing first principles molecular dynamics simulations 
Nastase S. A. F.; Cnudde P.; Vanduyfhuys L.; De Wispelaere K.; Van Speybroeck V.; Catlow C. R. A.; Logsdail A. J.
ACS Catalysis 2020. 10(15): 8904 - 8915. IF: 13.084 15/162 [Q1] 
http://dx.doi.org/10.1021/acscatal.0c01454

Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction 
Bailleul S.; Dedecker K.; Cnudde P.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.
Journal of Catalysis 2020. 388: 38 - 51. IF: 7.3 20/142 [Q1] 
http://dx.doi.org/10.1016/j.jcat.2020.04.015

Elucidating the promotional effect of a covalent triazine framework in aerobic oxidation
Abednatanzi S.; Gohari Derakhshandeh P.; Tack P.; Muniz-Miranda F.; Liu Y.-Y.; Everaert J.; Meledina M.; Vanden Bussche F.; Vincze L.; Stevens C.; Van Speybroeck V.; Vrielinck H.; Callens F.; Leus K.; Van Der Voort P.
Applied Catalysis B: Environmental 2020. 269: 118769. IF: 19.503 1/54 [Q1] 
http://dx.doi.org/10.1016/j.apcatb.2020.118769

Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines 
Van den Broeck E.; Verbraeken B.; Dedecker K.; Cnudde P.; Vanduyfhuys L.; Verstraelen T.; Van Hecke K.; Jerca V. V.; Catak S.; Hoogenboom R.; Van Speybroeck V.
Macromolecules 2020. 53(10): 3832 - 3846. IF: 5.985 8/90 [Q1] 
http://dx.doi.org/10.1021/acs.macromol.0c00865

The potential of anthocyanins from blueberries as a natural dye for cotton: A combined experimental and theoretical study 
Phan K. T.; Van den Broeck E.; Van Speybroeck V.; De Clerck K.; Raes K.; De Meester S.
Dyes and Pigments 2020. 176: 108180. IF: 4.889 3/25 [Q1] 
https://doi.org/10.1016/j.dyepig.2019.108180

Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors 
Cnudde P.; Demuynck R.; Vandenbrande S.; Waroquier M.; Sastre G.; Van Speybroeck V.
Journal of the American Chemical Society 2020. 142(13): 6007 - 6017. IF: 15.419 15/178 [Q1] 
http://dx.doi.org/10.1021/jacs.9b10249

Charting the Metal-Dependent High-Pressure Stability of Bimetallic UiO-66 Materials 
Rogge S. M. J.; Yot P. G.; Jacobsen J.; Muniz-Miranda F.; Vandenbrande S.; Gosch J.; Ortiz V.; Collings I.; Devautour-Vinot S.; Maurin G.; Stock N.; Van Speybroeck V.
ACS Materials Letters 2020. 2(4): 438 - 445. IF: 8.312 50/334 [Q1] 
http://dx.doi.org/10.1021/acsmaterialslett.0c00042

Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity - The role of the hemilabile linker 
Feng X.; Hajek J.; Jena H. S.; Wang G.; Veerapandian S. K. P.; Morent R.; De Geyter N.; Leyssens K.; Hoffman A. E. J.; Meynen V.; Marquez C.; De Vos D.; Van Speybroeck V.; Leus K.; Van Der Voort P.
Journal of the American Chemical Society 2020. 142(6): 3174-3183. IF: 15.419 15/178 [Q1] 
http://dx.doi.org/10.1021/jacs.9b13070

Brønsted Acid Catalyzed Tandem Defunctionalization of Biorenewable Ferulic acid and Derivates into Bio-catechol 
Bomon J.; Van den Broeck E.; Bal M.; Liao Y. H.; Sergeyev S.; Van Speybroeck V.; Sels B. F.; Maes B. U. W.
Angewandte Chemie - International Edition 2020. 59(8): 3063-3068. IF: 15.336 16/178 [Q1] 
https://doi.org/10.1002/anie.201913023

2019

Frontiers in Modeling Metal–Organic Frameworks 
Civalleri B.; Maurin G.; Van Speybroeck V.
Advanced Theory and Simulations 2019. 2(11) 
https://doi.org/10.1002/adts.201900196

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals 
Rogge S. M. J.; Waroquier M.; Van Speybroeck V.
Nature Communications 2019. 10: 4842. 
http://dx.doi.org/10.1038/s41467-019-12754-w

Pillared-layered metal-organic frameworks for mechanical energy storage applications 
Wieme J.; Rogge S. M. J.; Yot P. G.; Vanduyfhuys L.; Lee S.-K.; Chang J.-S.; Waroquier M.; Maurin G.; Van Speybroeck V.
Journal of Materials Chemistry A 2019. 7(39): 22663 - 22674. IF: 11.301 8/112 [Q1] 
http://dx.doi.org/10.1039/C9TA01586H

Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulations Perspective 
Wieme J.; Vandenbrande S.; Lamaire A.; Kapil V.; Vanduyfhuys L.; Van Speybroeck V.
ACS Applied Materials & Interfaces 2019. 11(42): 38697 - 38707. 
http://dx.doi.org/10.1021/acsami.9b12533

A switchable domino process for the construction of novel CO2‐sourced sulfur‐containing building blocks and polymers 
Ouhib F.; Grignard B.; Van den Broeck E.; Luxen A.; Robeyns K.; Van Speybroeck V.; Jerome C.; Detrembleur C.
Angewandte Chemie - International Edition 2019. 58(34): 11768 - 11773. 
http://dx.doi.org/10.1002/anie.201905969

Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals 
Vanduyfhuys L.; Van Speybroeck V.
Communications Physics 2019. 2: 102. IF: 4.684 11/85 [Q1] 
http://dx.doi.org/10.1038/s42005-019-0204-y

A Supramolecular View on the Cooperative Role of Bronsted and Lewis Acid Sites in Zeolites for Methanol Conversion 
Bailleul S.; Yarulina I.; Hoffman A. E. J.; Dokania A.; Abou-Hamad E.; Dutta Chowdhury A.; Pieters G.; Hajek J.; De Wispelaere K.; Waroquier M.; Gascon J.; Van Speybroeck V.
Journal of the American Chemical Society 2019. 141(37): 14823 - 14842. IF: 14.612 13/177 [Q1] 
https://doi.org/10.1021/jacs.9b07484

Dynamic interplay between defective UiO-66 and protic solvents in activated processes
Caratelli C.; Hajek J.; Meijer E. J.; Waroquier M.; Van Speybroeck V.
Chemistry-A European Journal 2019. 25(67): 15315 - 15325. 
http://dx.doi.org/10.1002/chem.201903178

Thermal unequilibrium of strained black CsPbI3 thin films 
Steele J. A.; Jin H.; Dovgaliuk I.; Berger R. F.; Braeckevelt T.; Yuan H.; Martin C.; Solano E.; Lejaeghere K.; Rogge S. M. J.; Notebaert C.; Vandezande W.; Janssen K. P. F.; Goderis B.; Debroye E.; Wang Y.-K.; Dong Y.; Ma D.; Saidaminov M.; Tan H.; Lu Z.; Dyadkin V.; Chernyshov D.; Van Speybroeck V.; Sargent E. H.; Hofkens J.; Roeffaers M.
Science 2019. 365(6454): 679 - 684. 
http://dx.doi.org/10.1126/science.aax3878

Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes 
Muniz-Miranda F.; De Bruecker L.; De Vos A.; Vanden Bussche F.; Stevens C. V.; Van Der Voort P.; Lejaeghere K.; Van Speybroeck V.
Journal of Physical Chemistry A 2019. 123(32): 6854 - 6867. 
http://dx.doi.org/10.1021/acs.jpca.9b05216

Structure–Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning 
Moghadam P. Z.; Rogge S. M. J.; Li A.; Chow C.-M.; Wieme J.; Moharrami N.; Aragones-Anglada M.; Conduit G.; Gomez-Gualdron D. A.; Van Speybroeck V.; Fairen-Jimenez D.
Matter 2019. 1(1): 219 - 234. 
http://dx.doi.org/10.1016/j.matt.2019.03.002

Insight into the role of water on the methylation of hexamethylbenzene in H-SAPO-34 from first principle molecular dynamics simulations 
Bailleul S.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.
ChemCatChem 2019. 11(16): 3993 - 4010. 
http://dx.doi.org/10.1002/cctc.201900618

Collective action of water molecules in zeolite dealumination 
Nielsen M.; Hafreager A.; Brogaard R.; De Wispelaere K.; Falsig H.; Beato P.; Van Speybroeck V.; Svelle S.
Catalysis Science & Technology 2019. 9(14): 3721 - 3725. 
http://dx.doi.org/10.1039/c9cy00624a

Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics 
Ramirez Galilea A.; Dutta Chowdhury A.; Dokania A.; Cnudde P.; Caglayan M.; Yarulina I.; Abou-Hamad E.; Gevers L.; Ould-Chikh S.; De Wispelaere K.; Van Speybroeck V.; Gascon J.
ACS Catalysis 2019. 9(7): 6320 - 6334. 
https://doi.org/10.1021/acscatal.9b01466

Ethene Dimerization on Zeolite-Hosted Ni ions: Reversible Mobilization of the Active Site 
Brogaard R.; Kømurcu M.; Dyballa M.; Botan A.; Van Speybroeck V.; Olsbye U.; De Wispelaere K.
ACS Catalysis 2019. 9(6): 5645 - 5650. 
https://doi.org/10.1021/acscatal.9b00721

Immobilization of Ir(I) complex on Covalent Triazine Frameworks for C-H Borylation Reactions: A Combined Experimental and Computational Study 
Tahir N.; Muniz-Miranda F.; Everaert J.; Tack P.; Heugebaert T. S. A.; Leus K.; Vincze L.; Stevens C.; Van Speybroeck V.; Van Der Voort P.
Journal of Catalysis 2019. 371: 135 - 143. IF: 7.888 7/143 [Q1] 
http://dx.doi.org/10.1016/j.jcat.2019.01.030

Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations 
Kapil V.; Wieme J.; Vandenbrande S.; Lamaire A.; Van Speybroeck V.; Ceriotti M.
Journal of Chemical Theory and Computation 2019. 15(5): 3237 - 3249. 
http://dx.doi.org/10.1021/acs.jctc.8b01297

Electronic properties of heterogenized Ru(II) polypyridyl photoredox complexes on covalent triazine frameworks 
De Vos A.; Lejaeghere K.; Muniz-Miranda F.; Stevens C.; Van Der Voort P.; Van Speybroeck V.
Journal of Materials Chemistry A 2019. 7(14): 8433 - 8442. IF: 11.301 8/112 [Q1] 
http://dx.doi.org/10.1039/C9TA00573K

On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 
Lamaire A.; Wieme J.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.
Journal of Chemical Physics 2019. 150(9): 094503. 
http://dx.doi.org/10.1063/1.5085649

i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations 
Kapil V.; Rossi M.; Marsalek O.; Petraglia R.; Litman Y.; Spura T.; Cheng B.; Cuzzocrea A.; Meißner R. H.; Wilkins D.; Juda P.; Bienvenue S. P.; Kessler J.; Poltavsky I.; Vandenbrande S.; Wieme J.; Corminboeuf C.; Kühne T.; Manolopoulos D.; Markland T.; Richardson J.; Tkatchenko A.; Tribello G. A.; Van Speybroeck V.; Ceriotti M.
Computer Physics Communications 2019. 236: 214 - 223. 
http://dx.doi.org/10.1016/j.cpc.2018.09.020

The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al) 
Hoffman A. E. J.; Wieme J.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.
Zeitschrift für Kristallographie - Crystalline Materials 2019. 234(7-8): 529 - 545. 
http://dx.doi.org/10.1515/zkri-2018-2154

Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal-Organic Framework UiO-66 
Marreiros J.; Caratelli C.; Hajek J.; Krajnc A.; Fleury G.; Bueken B.; De Vos D.; Roeffaers M.; Van Speybroeck V.; Ameloot R.
Chemistry of Materials 2019. 31(4): 1359 - 1369. IF: 8.6 63/344 [Q1] 
http://dx.doi.org/10.1021/acs.chemmater.8b04734

Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes 
Rogge S. M. J.; Goeminne R.; Demuynck R.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Verstraelen T.; Van Speybroeck V.
Advanced Theory and Simulations 2019. 2(4): 1800177. 
http://dx.doi.org/10.1002/adts.201800177

2018

Ab initio evaluation of Henry coefficients using importance sampling 
Vandenbrande S.; Waroquier M.; Van Speybroeck V.; Verstraelen T.
Journal of Chemical Theory and Computation 2018. 14(12): 6359 - 6369. 
http://dx.doi.org/10.1021/acs.jctc.8b00892

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks 
Demuynck R.; Wieme J.; Rogge S. M. J.; Dedecker K.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2018. 14(11): 5511 - 5526. 
http://dx.doi.org/10.1021/acs.jctc.8b00725

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks 
Wieme J.; Lejaeghere K.; Kresse G.; Van Speybroeck V.
Nature Communications 2018. 9: 4899. 
http://dx.doi.org/10.1038/s41467-018-07298-4

How chain length and branching influence the alkene cracking reactivity on H-ZSM-5
Cnudde P.; De Wispelaere K.; Vanduyfhuys L.; Demuynck R.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.
ACS Catalysis 2018. 8(10): 9579 - 9595. 
http://dx.doi.org/10.1021/acscatal.8b01779

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process
Yarulina I.; De Wispelaere K.; Bailleul S.; Goetze J.; Radersma M.; Abou-Hamad E.; Vollmer I.; Goesten M.; Hensen E. J. M.; Martínez-Espín J. S.; Morten M.; Mitchell S.; Perez-Ramirez J.; Olsbye U.; Weckhuysen B. M.; Van Speybroeck V.; Kapteijn F.; Gascon J.
Nature Chemistry 2018. 10(8): 804 - 812. 
http://dx.doi.org/10.1038/s41557-018-0081-0

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks 
Vanduyfhuys L.; Vandenbrande S.; Wieme J.; Waroquier M.; Verstraelen T.; Van Speybroeck V.
Journal of Computational Chemistry 2018. 39(16): 999 - 1011. 
http://dx.doi.org/10.1002/jcc.25173

Exploring lanthanide doping in UiO-66: a combined experimental and computational study of the electronic structure 
Hendrickx K.; Joos J. J.; De Vos A.; Poelman D.; Smet P. F.; Van Speybroeck V.; Van Der Voort P.; Lejaeghere K.
Inorganic Chemistry 2018. 57(9): 5463 - 5474. 
http://dx.doi.org/10.1021/acs.inorgchem.8b00425

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 
Thi H. D.; Le Nhat Thuy G.; Catak S.; Van Speybroeck V.; Van Nguyen T.; D'Hooghe M.
Synthesis-Stuttgart 2018. 50(7): 1439 - 1456. IF: 2.867 18/57 [Q2] 
http://dx.doi.org/10.1055/s-0036-1591537

The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks 
Rogge S. M. J.; Caroes S.; Demuynck R.; Waroquier M.; Van Speybroeck V.; Ghysels A.
Journal of Chemical Theory and Computation 2018. 14(3): 1186 - 1197. 
http://dx.doi.org/10.1021/acs.jctc.7b01134

On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework 
Hajek J.; Caratelli C.; Demuynck R.; De Wispelaere K.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.
Chemical Science 2018. 9(10): 2723 - 2732. 
http://dx.doi.org/10.1039/C7SC04947A

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach 
Hoffman A. E. J.; Vanduyfhuys L.; Nevjestic I.; Wieme J.; Rogge S. M. J.; Depauw H.; Van Der Voort P.; Vrielinck H.; Van Speybroeck V.
Journal of Physical Chemistry C 2018. 122(5): 2734 - 2746. 
http://dx.doi.org/10.1021/acs.jpcc.7b11031

Theoretical Insight into the Regioselective Ring-Expansions of Bicyclic Aziridinium Ions
Birsen Boydas E.; Tanriver G.; D'Hooghe M.; Ha H.-J.; Van Speybroeck V.; Catak S.
Organic & Biomolecular Chemistry 2018. 16(5): 796 - 806. 
http://dx.doi.org/10.1039/C7OB02253K

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach 
Hoffman A. E. J.; Vanduyfhuys L.; Nevjestic I.; Wieme J.; Rogge S. M. J.; Depauw H.; Van Der Voort P.; Vrielinck H.; Van Speybroeck V.
Journal of Physical Chemistry C 2018. 122(5): 2734 - 2746. 
http://dx.doi.org/10.1021/acs.jpcc.7b11031

Formation of Fluorinated Amido Esters through Unexpected C3-C4 Bond Fission in 4-Trifluoromethyl-3-oxo-β-lactams 
Thi H. D.; Goossens H.; Hertsen D.; Otte V.; Van Nguyen T.; Van Speybroeck V.; D'Hooghe M.
Chemistry - An Asian Journal 2018. 13(4): 421 - 431. 
http://dx.doi.org/10.1002/asia.201701636

Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory 
Van der Mynsbrugge J.; Janda A.; Lin L.-C.; Van Speybroeck V.; Head-Gordon M.; Bell A. T.
ChemPhysChem 2018. 19(4): 341 - 358. 
http://dx.doi.org/10.1002/cphc.201701084

Thermodynamic insight into stimuli-responsive behavior of soft porous crystals 
Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Vandenbrande S.; Maurin G.; Waroquier M.; Van Speybroeck V.
Nature Communications 2018. 9: 204. 
http://dx.doi.org/10.1038/s41467-017-02666-y

Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks 
Rogge S. M. J.; Waroquier M.; Van Speybroeck V.
Accounts of Chemical Research 2018. 51(1): 138 - 148. 
http://dx.doi.org/10.1021/acs.accounts.7b00404

2017

Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations 
Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Wieme J.; Waroquier M.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2017. 13(12): 5861 - 5873. 
http://dx.doi.org/10.1021/acs.jctc.7b01014

Reactivity of 3-oxo-β-lactams with respect to primary amines - an experimental and computational approach 
Piens N.; Goossens H.; Hertsen D.; Deketelaere S.; Crul L.; Demeurisse L.; De Moor J.; Van den Broeck E.; Mollet K.; Van Hecke K.; Van Speybroeck V.; D'Hooghe M.
Chemistry-A European Journal 2017. 23(71): 18002 - 18009. 
http://dx.doi.org/10.1002/chem.201703852

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields
Vandenbrande S.; Verstraelen T.; Waroquier M.; Van Speybroeck V.
Journal of Physical Chemistry C 2017. 121(45): 25309 - 25322. 
http://dx.doi.org/10.1021/acs.jpcc.7b08971

A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance 
Wang G.; Leus K.; Hendrickx K.; Wieme J.; Depauw H.; Liu Y.-Y.; Van Speybroeck V.; Van Der Voort P.
Dalton Transactions 2017. 46(41): 14356 - 14364. 
http://dx.doi.org/10.1039/C7DT02752D

Asymmetric synthesis of 3,4-disubstituted 2-(trifluoromethyl)pyrrolidines through rearrangement of chiral 2-(2,2,2-trifluoro-1-hydroxyethyl)azetidines 
Dolfen J.; Birsen Boydas E.; Van Speybroeck V.; Catak S.; Van Hecke K.; D'Hooghe M.
Journal of Organic Chemistry 2017. 82(19): 10092 - 10109. 
http://dx.doi.org/10.1021/acs.joc.7b01241

Hydrogen transfer versus methylation: on the genesis of aromatics formation in the Methanol-To-Hydrocarbons over H-ZSM-5 
Martínez-Espín J. S.; De Wispelaere K.; Janssens T. V.; Svelle S.; Lillerud K. P.; Beato P.; Van Speybroeck V.; Olsbye U.
ACS Catalysis 2017. 7(9): 5773 - 5780. 
http://dx.doi.org/10.1021/acscatal.7b01643

Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer - PSS-1
Smet S.; Vandenbrande S.; Verlooy P.; Kerkhofs S.; Breynaert E.; Kirschhock C.; Martineau C.; Taulelle F.; Van Speybroeck V.; Martens J. A.
Chemistry-A European Journal 2017. 23(47): 11286 - 11293. 
http://dx.doi.org/10.1002/chem.201701237

Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification 
Caratelli C.; Hajek J.; Cirujano F. G.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.
Journal of Catalysis 2017. 352: 401 - 414. IF: 6.759 6/137 [Q1] 
http://dx.doi.org/10.1016/j.jcat.2017.06.014

The remarkable amphoteric nature of defective UiO-66 in catalytic reactions 
Hajek J.; Bueken B.; Waroquier M.; De Vos D.; Van Speybroeck V.
ChemCatChem 2017. 9(12): 2203 - 2210. 
http://dx.doi.org/10.1002/cctc.201601689

Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration 
Ramaswamy P.; Wieme J.; Alvarez E.; Vanduyfhuys L.; Itié J.-P.; Fabry P.; Van Speybroeck V.; Serre C.; Yot P. G.; Maurin G.
Journal of Materials Chemistry A 2017. 5(22): 11047 - 11054. IF: 9.931 6/97 [Q1] 
http://dx.doi.org/10.1039/C7TA01559C

Metal-organic and covalent organic frameworks as single-site catalysts 
Rogge S. M. J.; Bavykina A.; Hajek J.; Garcia H.; Olivos-Suarez A. I.; Sepúlveda-Escribano A.; Vimont A.; Clet G.; Bazin P.; Kapteijn F.; Daturi M.; Ramos-Fernandez E. V.; Llabres i Xamena F. X.; Van Speybroeck V.; Gascon J.
Chemical Society Reviews 2017. 46(11): 3134 - 3184. 
http://dx.doi.org/10.1039/C7CS00033B

Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane
Martínez-Espín J. S.; De Wispelaere K.; Westgård Erichsen M.; Svelle S.; Janssens T. V.; Van Speybroeck V.; Beato P.; Olsbye U.
Journal of Catalysis 2017. 349: 136 - 148. IF: 6.759 6/137 [Q1] 
http://dx.doi.org/10.1016/j.jcat.2017.03.007

Missing linkers: an alternative pathway to UiO-66 electronic structure engineering 
De Vos A.; Hendrickx K.; Van Der Voort P.; Van Speybroeck V.; Lejaeghere K.
Chemistry of Materials 2017. 29(7): 3006 - 3019. 
http://dx.doi.org/10.1021/acs.chemmater.6b05444

Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions 
Houck H. A.; De Bruycker K.; Billiet S.; Dhanis B.; Goossens H.; Catak S.; Van Speybroeck V.; Winne J. M.; Du Prez F.
Chemical Science 2017. 8(4): 3098 - 3108. 
http://dx.doi.org/10.1039/c7sc00119c

Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted-Acid Zeolites 
Van der Mynsbrugge J.; Janda A.; Mallikarjun Sharada S.; Lin L.-C.; Van Speybroeck V.; Head-Gordon M.; Bell A. T.
ACS Catalysis 2017. 7(4): 2685 - 2697. 
http://dx.doi.org/10.1021/acscatal.6b03646

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions 
Vandenbrande S.; Waroquier M.; Van Speybroeck V.; Verstraelen T.
Journal of Chemical Theory and Computation 2017. 13(1): 161 - 179. 
http://dx.doi.org/10.1021/acs.jctc.6b00969

Tandem addition of phosphite nucleophiles across unsaturated nitrogen-containing systems: mechanistic insights on regioselectivity 
Debrouwer W.; Hertsen D.; Heugebaert T. S. A.; Birsen Boydas E.; Van Speybroeck V.; Catak S.; Stevens C. V.
Journal of Organic Chemistry 2017. 82(1): 188 - 201. 
http://dx.doi.org/10.1021/acs.joc.6b02340

High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications 
Sluydts M.; Pieters M.; Vanhellemont J.; Van Speybroeck V.; Cottenier S.
Chemistry of Materials 2017. 29(3): 975 - 984. 
http://dx.doi.org/10.1021/acs.chemmater.6b03368

Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 
Cnudde P.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.
Journal of Catalysis 2017. 345: 53 - 69. IF: 6.759 6/137 [Q1] 
http://dx.doi.org/10.1016/j.jcat.2016.11.010

2016

Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods 
De Meyer T.; Ensing B.; Rogge S. M. J.; De Clerck K.; Meijer E. J.; Van Speybroeck V.
ChemPhysChem 2016. 17(21): 3447 - 3459. 
http://dx.doi.org/10.1002/cphc.201600734

Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium 
Yarulina I.; Bailleul S.; Pustovarenko A.; Ruiz-Martinez J.; De Wispelaere K.; Hajek J.; Weckhuysen B. M.; Houben K.; Baldus M.; Van Speybroeck V.; Kapteijn F.; Gascon J.
ChemCatChem 2016. 8(19): 3057 - 3063. 
http://dx.doi.org/10.1002/cctc.201600650

Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach 
Furuncuoğlu T.; Kura B.; Catak S.; Goossens H.; Van Speybroeck V.; Waroquier M.; Aviyente V.
European Polymer Journal 2016. 83: 67 - 76. 
http://dx.doi.org/10.1016/j.eurpolymj.2016.08.010

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion 
Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.
Chemistry of Materials 2016. 28(16): 5721 - 5732. 
http://dx.doi.org/10.1021/acs.chemmater.6b01956

DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes 
Wouters S.; Van Speybroeck V.; Van Neck D.
Journal of Chemical Physics 2016. 145(5): 054120. 
http://dx.doi.org/10.1063/1.4959817

Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support 
Clerick S.; De Canck E.; Hendrickx K.; Van Speybroeck V.; Van Der Voort P.
Green Chemistry 2016. 18(22): 6035 - 6045. IF: 9.125 15/166 [Q1] 
http://dx.doi.org/10.1039/C6GC01494A

Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection 
Stassen L.; Bueken B.; Reinsch H.; Oudenhoven J. F. M.; Wouters D.; Hajek J.; Van Speybroeck V.; Stock N.; Vereecken P. M.; Van Schajik R.; De Vos D.; Ameloot R.
Chemical Science 2016. 7(9): 5827 - 5832. 
http://dx.doi.org/10.1039/C6SC00987E

Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development
Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Van Speybroeck V.; Waroquier M.; Ayers P. W.
Journal of Chemical Theory and Computation 2016. 12(8): 3894 - 3912. 
http://dx.doi.org/10.1021/acs.jctc.6b00456

Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations 
Wieme J.; Vanduyfhuys L.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.
Journal of Physical Chemistry C 2016. 120(27): 14934 - 14947. 
http://dx.doi.org/10.1021/acs.jpcc.6b04422

Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks 
Vandichel M.; Hajek J.; Ghysels A.; De Vos A.; Waroquier M.; Van Speybroeck V.
CrystEngComm 2016. 18(37): 7056 - 7069. 
http://dx.doi.org/10.1039/c6ce01027j

On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K 
Hajek J.; Van der Mynsbrugge J.; De Wispelaere K.; Cnudde P.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.
Journal of Catalysis 2016. 340: 227 - 235. IF: 6.844 5/135 [Q1] 
http://dx.doi.org/10.1016/j.jcat.2016.05.018

Facile synthesis of cooperative acid-base catalysts by clicking cysteine and cysteamine on an ethylene-bridged periodic mesoporous organosilica 
Ouwehand J.; Lauwaert J.; Esquivel D.; Hendrickx K.; Van Speybroeck V.; Thybaut J. W.; Van Der Voort P.
European Journal of Inorganic Chemistry 2016. (13-14): 2144 - 2151. 
http://dx.doi.org/10.1002/ejic.201501179

Systematic study of the chemical and hydrothermal stability of selected "stable" Metal Organic Frameworks 
Leus K.; Bogaerts T.; De Decker J.; Depauw H.; Hendrickx K.; Vrielinck H.; Van Speybroeck V.; Van Der Voort P.
Microporous and Mesoporous Materials 2016. 226: 110 - 116. 
http://dx.doi.org/10.1016/j.micromeso.2015.11.055

Is the error on first-principles volume predictions absolute or relative? 
Lejaeghere K.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.; Cottenier S.
Computational Materials Science 2016. 117: 390 - 396. 
http://dx.doi.org/10.1016/j.commatsci.2016.01.039

Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions 
De Wispelaere K.; Bailleul S.; Van Speybroeck V.
Catalysis Science & Technology 2016. 6(8): 2686 - 2705. 
http://dx.doi.org/10.1039/C5CY02073E

Ab initio study of the trapping of polonium on noble metals 
Rijpstra K.; Van Yperen-De Deyne A.; Maugeri E. A.; Neuhausen J.; Waroquier M.; Van Speybroeck V.; Cottenier S.
Journal of Nuclear Materials 2016. 472: 35 - 42. 
http://dx.doi.org/10.1016/j.jnucmat.2016.01.026

Reproducibility in density functional theory calculations of solids 
Lejaeghere K.; Bihlmayer G.; Björkman T.; Blaha P.; Blügel S.; Blum V.; Caliste D.; Castelli I. E.; Clark S. J.; Dal Corso A.; de Gironcoli S.; Deutsch T.; Dewhurst J. K.; Di Marco I.; Draxl C.; Dułak M.; Eriksson O.; Flores-Livas J. A.; Garrity K. F.; Genovese L.; Giannozzi P.; Giantomassi M.; Goedecker S.; Gonze X.; Grånäs O.; Gross E. K. U.; Gulans A.; Gygi F.; Hamann D. R.; Hasnip P. J.; Holzwarth N. A. W.; Iușan D.; Jochym D. B.; Jollet F.; Jones D.; Kresse G.; Koepernik K.; Küçükbenli E.; Kvashnin Y. O.; Locht I. L. M.; Lubeck S.; Marsman M.; Marzari N.; Nitzsche U.; Nordström L.; Ozaki T.; Paulatto L.; Pickard C. J.; Poelmans W.; Probert M. I. J.; Refson K.; Richter M.; Rignanese G.-M.; Saha S.; Scheffler M.; Schlipf M.; Schwarz K.; Sharma S.; Tavazza F.; Thunström P.; Tkatchenko A.; Torrent M.; Vanderbilt D.; van Setten M. J.; Van Speybroeck V.; Wills J. M.; Yates J. R.; Zhang G.-X.; Cottenier S.
Science 2016. 351(6280): aad3000. IF: 56.9 2/73 [Q1] (IF & ranking 2022) 
http://dx.doi.org/10.1126/science.aad3000

Cutting the cost of carbon capture: a case for carbon capture and utilization 
Joos L.; Huck J.; Van Speybroeck V.; Smit B.
Faraday Discussions 2016. 192: 391 - 414. 
http://dx.doi.org/10.1039/C6FD00031B

Vibrational fingerprint of the absorption properties of UiO-type MOF materials 
Van Yperen-De Deyne A.; Hendrickx K.; Vanduyfhuys L.; Sastre G.; Van Der Voort P.; Van Speybroeck V.; Hemelsoet K.
Theoretical Chemistry Accounts 2016. 135(4): 102. 
http://dx.doi.org/10.1007/s00214-016-1842-8

Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia 
Moors S. L.; Brigou B.; Hertsen D.; Balazs P.; Geerlings P.; Van Speybroeck V.; Catak S.; De Proft F.
Journal of Organic Chemistry 2016. 81(4): 1635-1644. 
http://dx.doi.org/10.1021/acs.joc.5b02794

Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy 
De Wispelaere K.; Wondergem C. S.; Ensing B.; Hemelsoet K.; Meijer E. J.; Weckhuysen B. M.; Van Speybroeck V.; Ruiz-Martinez J.
ACS Catalysis 2016. 6(3): 1991 - 2002. IF: 12.9 22/161 [Q1] 
http://dx.doi.org/10.1021/acscatal.5b02139

A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation 
Bueken B.; Vermoortele F.; Cliffe M. J.; Wharmby M. T.; Foucher D.; Wieme J.; Vanduyfhuys L.; Martineau C.; Stock N.; Taulelle F.; Van Speybroeck V.; Goodwin A. L.; De Vos D.
Chemistry-A European Journal 2016. 22(10): 3264 - 3267. IF: 4.3 66/178 [Q2] 
http://dx.doi.org/10.1002/chem.201600330

Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals 
Sluydts M.; De Nolf K.; Van Speybroeck V.; Cottenier S.; Hens Z.
ACS Nano 2016. 10(1): 1462-1474. IF: 17.1 12/178 [Q1] 
http://dx.doi.org/10.1021/acsnano.5b06965

Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents 
De Meyer T.; Steyaert I.; Hemelsoet K.; Hoogenboom R.; Van Speybroeck V.; De Clerck K.
Dyes and Pigments 2016. 124(2016): 249-257. 
http://dx.doi.org/10.1016/j.dyepig.2015.09.007

Mechanical energy storage performance of an aluminum fumarate metal-organic framework 
Yot P. G.; Vanduyfhuys L.; Alvarez E.; Rodriguez J.; Itié J.-P.; Fabry P.; Guillou N.; Devic T.; Llewellyn P. L.; Van Speybroeck V.; Serre C.; Maurin G.
Chemical Science 2016. 7(1): 446 - 450. 
http://dx.doi.org/10.1039/C5SC02794B

2015

A comparison of barostats for the mechanical characterization of metal-organic frameworks 
Rogge S. M. J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2015. 11(12): 5583 - 5597. IF: 5.5 6/35 [Q1] 
http://dx.doi.org/10.1021/acs.jctc.5b00748

A comparison of barostats for the mechanical characterization of metal-organic frameworks 
Rogge S. M. J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2015. 11(12): 5583 - 5597. IF: 5.5 6/35 [Q1] 
http://dx.doi.org/10.1021/acs.jctc.5b00748

Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites 
Ghysels A.; Moors S. L.; Hemelsoet K.; De Wispelaere K.; Waroquier M.; Sastre G.; Van Speybroeck V.
Journal of Physical Chemistry C 2015. 119(41): 23721 - 23734. IF: 3.7 157/344 [Q2] 
http://dx.doi.org/10.1021/acs.jpcc.5b06010

Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks 
Hajek J.; Vandichel M.; Van de Voorde B.; Bueken B.; De Vos D.; Waroquier M.; Van Speybroeck V.
Journal of Catalysis 2015. 331: 1 - 12. IF: 7.3 20/142 [Q1] 
http://dx.doi.org/10.1016/j.jcat.2015.08.015

Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework 
Vanpoucke D. E. P.; Lejaeghere K.; Van Speybroeck V.; Waroquier M.; Ghysels A.
Journal of Physical Chemistry C 2015. 119(41): 23752 - 23766. IF: 3.7 157/344 [Q2] 
http://dx.doi.org/10.1021/acs.jpcc.5b06809

A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster 
Bueken B.; Vermoortele F.; Vanpoucke D. E. P.; Reinsch H.; Tsou C.; Valvekens P.; De Baerdemaeker T.; Ameloot R.; Kirschhock C.; Van Speybroeck V.; Mayer J.; De Vos D.
Angewandte Chemie - International Edition 2015. 54(47): 13912 - 13917. IF: 16.6 13/178 [Q1] 
http://dx.doi.org/10.1002/anie.201505512

Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study 
Hendrickx K.; Vanpoucke D. E. P.; Leus K.; Lejaeghere K.; Van Yperen-De Deyne A.; Van Speybroeck V.; Van Der Voort P.; Hemelsoet K.
Inorganic Chemistry 2015. 54(22): 10701 - 10710. IF: 4.6 5/42 [Q1] 
http://dx.doi.org/10.1021/acs.inorgchem.5b01593

Advances in theory and their application within the field of zeolite chemistry 
Van Speybroeck V.; Hemelsoet K.; Joos L.; Waroquier M.; Bell R. G.; Catlow C. R. A.
Chemical Society Reviews 2015. 44(20): 7044 - 7111. 
http://dx.doi.org/10.1039/C5CS00029G

Determination of the Nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13 
Lezcano-Gonzalez I.; Wragg D.; Slawinski W. A.; Hemelsoet K.; Van Yperen-De Deyne A.; Waroquier M.; Van Speybroeck V.; Beale A. M.
Journal of Physical Chemistry C 2015. 119(43): 24393 - 24403. IF: 4.509 40/271 [Q1] 
http://dx.doi.org/10.1021/acs.jpcc.5b06875

Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) 
Joos L.; Lejaeghere K.; Huck J.; Van Speybroeck V.; Smit B.
Energy & Environmental Science 2015. 8(8): 2480 - 2491. 
http://dx.doi.org/10.1039/C5EE01690H

Beyond the diketopiperazine family with alternatively bridged brevianamide F analogues
Wauters I.; Goossens H.; Delbeke E.; Muylaert K.; Roman B. I.; Van Hecke K.; Van Speybroeck V.; Stevens C. V.
Chemistry-A European Journal 2015. 80(16): 8046 - 8054. IF: 4.3 66/178 [Q2] 
http://dx.doi.org/10.1021/acs.joc.5b01161

Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks 
Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Demuynck R.; Van Speybroeck V.
Molecular Simulation 2015. 41(16-17): 1311 - 1328. 
http://dx.doi.org/10.1080/08927022.2015.1048512

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction 
Bogaerts T.; Vanduyfhuys L.; Vanpoucke D. E. P.; Wieme J.; Waroquier M.; Van Der Voort P.; Van Speybroeck V.
CrystEngComm 2015. 17(45): 8612 - 8622. 
http://dx.doi.org/10.1039/C5CE01388G

How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol 
Erichsen M. W.; De Wispelaere K.; Hemelsoet K.; Moors S. L.; Deconinck T.; Waroquier M.; Svelle S.; Van Speybroeck V.; Olsbye U.
Journal of Catalysis 2015. 328: 186 - 196. IF: 7.3 20/142 [Q1] 
http://dx.doi.org/10.1016/j.jcat.2015.01.013

The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting 
Bogaerts T.; Wouters S.; Van Der Voort P.; Van Speybroeck V.
Journal of Molecular Catalysis A: Chemical 2015. 406: 106 - 113. 
https://doi.org/10.1016/j.molcata.2015.05.020

Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines 
Bouten P.; Hertsen D.; Vergaelen M.; Monnery B.; Catak S.; van Hest J.; Van Speybroeck V.; Hoogenboom R.
Journal of Polymer Science Part A: Polymer Chemistry 2015.53(22): 2649 - 2661. 
http://dx.doi.org/10.1002/pola.27733

Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics 
De Wispelaere K.; Ensing B.; Ghysels A.; Meijer E. J.; Van Speybroeck V.
Chemistry-A European Journal 2015. 21(26): 9385-9396. IF: 4.3 66/178 [Q2] 
http://dx.doi.org/10.1002/chem.201500473

Mechanistic investigation on the oxygen transfer with the manganese-salen complex 
Bogaerts T.; Wouters S.; Van Der Voort P.; Van Speybroeck V.
ChemCatChem 2015. 7(17): 2711 - 2719. IF: 4.5 63/161 [Q2] 
http://dx.doi.org/10.1002/cctc.201500584

Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature 
Van Yperen-De Deyne A.; Rijpstra K.; Waroquier M.; Van Speybroeck V.; Cottenier S.
Journal of Nuclear Materials 2015. 458: 288 - 295. 
http://dx.doi.org/10.1016/j.jnucmat.2014.11.064

Au@UiO-66: a base free oxidation catalyst 
Leus K.; Concepcion P.; Vandichel M.; Meledina M.; Grirrane A.; Esquivel D.; Turner S.; Poelman D.; Waroquier M.; Van Speybroeck V.; Van Tendeloo G.; Garcia H.; Van Der Voort P.
RSC Advances 2015. 5(29): 22334 - 22342. 
http://dx.doi.org/10.1039/C4RA16800C

On the convergence of atomic charges with the size of the enzymatic environment
Vanpoucke D. E. P.; Olah J.; De Proft F.; Van Speybroeck V.; Roos G.
Journal of Chemical Information and Modeling 2015. 55(3): 564 - 571. IF: 5.6 11/60 [Q1] 
http://dx.doi.org/10.1021/ci5006417

Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1 
Goossens H.; Heugebaert T. S. A.; Dereli B.; Van Overtveldt M.; Karahan O.; Doğan I.; Waroquier M.; Van Speybroeck V.; Aviyente V.; Catak S.; Stevens C. V.
European Journal of Organic Chemistry 2015. 2015(6): 1211 - 1217. IF: 3.068 17/59 [Q2] 
http://dx.doi.org/10.1002/ejoc.201403457

QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input 
Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Schmid R.; Waroquier M.; Van Speybroeck V.
Journal of Computational Chemistry 2015. 36(13): 1015 - 1027. IF: 3.0 92/178 [Q3] 
http://dx.doi.org/10.1002/jcc.23877

On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes 
Goossens H.; Winne J. M.; Wouters S.; Hermosilla L.; De Clercq P. J.; Waroquier M.; Van Speybroeck V.; Catak S.
Journal of Organic Chemistry 2015. 80(5): 2609 - 2620. 
http://dx.doi.org/10.1021/jo5027639

Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer 
Bouten P. J. M.; Hertsen D.; Vergaelen M.; Monnery B.; Boerman M. A.; Goossens H.; Catak S.; van Hest J. C. M.; Van Speybroeck V.; Hoogenboom R.
Polymer Chemistry 2015. 6(4): 514 - 518. 
http://dx.doi.org/10.1039/C4PY01373E

Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization 
Vandichel M.; Hajek J.; Vermoortele F.; De Vos D.; Waroquier M.; Van Speybroeck V.
CrystEngComm 2015. 17(2): 395 - 406. IF: 3.849 5/26 [Q1] 
http://dx.doi.org/10.1039/C4CE01672F

2014

Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study 
Verheyen E.; Joos L.; Martineau C.; Dawson C. J.; Weidenthaler C.; Schmidt W.; Yuan R.; Breynaert E.; Van Speybroeck V.; Waroquier M.; Taulelle F.; Treacy M. M. J.; Martens J. A.; Kirschhock C.
Materials Horizons 2014. 1(6): 582 - 587. IF: - 258/260 [Q4] 
https://doi.org/10.1039/c4mh00127c

First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study 
Van Speybroeck V.; De Wispelaere K.; Van der Mynsbrugge J.; Vandichel M.; Hemelsoet K.; Waroquier M.
Chemical Society Reviews 2014. 43(21): 7326 - 7357. IF: 33.383 2/157 [Q1] 
http://dx.doi.org/10.1039/C4CS00146J

Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles 
Vanpoucke D. E. P.; Jaeken J.; De Baerdemacker S.; Lejaeghere K.; Van Speybroeck V.
Beilstein Journal of Nanotechnology 2014. 5: 1738 - 1748. IF: 2.670 53/260 [Q1] 
http://dx.doi.org/10.3762/bjnano.5.184

Triazolinediones enabling ultrafast and reversible click chemistry for facile design of healable and reshapable polymers 
Billiet S.; De Bruycker K.; Driessen F.; Goossens H.; Van Speybroeck V.; Winne J.; Du Prez F.
Nature Chemistry 2014. 6(9): 815 - 821. IF: 25.325 3/157 [Q1] 
http://dx.doi.org/10.1038/nchem.2023

Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects 
Vanpoucke D. E. P.; Bultinck P.; Cottenier S.; Van Speybroeck V.; Van Driessche I.
Journal of Materials Chemistry A 2014. 2(3): 13723 - 13737. IF: 7.443 5/89 [Q1] 
http://dx.doi.org/10.1039/c4ta02449d

Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations 
Aalbergsjø S. G.; Pauwels E.; Van Yperen-De Deyne A.; Van Speybroeck V.; Sagstuen E.
Physical Chemistry Chemical Physics 2014. 16(32): 17196 - 17205. IF: 4.493 6/34 [Q1] 
http://dx.doi.org/10.1039/C4CP02179G

Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al) 
Yot P. G.; Boudene Z.; Macia J.; Granier D.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.; Devic T.; Serre C.; Ferey G.; Stock N.; Maurin G.
Chemical Communications 2014. 50(67): 9462 - 9464. IF: 6.834 20/157 [Q1] 
http://dx.doi.org/10.1039/c4cc03853c

Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach 
Vandichel M.; Biswas S.; Leus K.; Paier J.; Sauer J.; Verstraelen T.; Van Der Voort P.; Waroquier M.; Van Speybroeck V.
ChemPlusChem 2014. 79(8): 1183 - 1197. IF: 3.026 43/157 [Q2] 
http://dx.doi.org/10.1002/cplu.201402007

Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites 
Valvekens P.; Vandichel M.; Waroquier M.; Van Speybroeck V.; De Vos D.
Journal of Catalysis 2014. 317: 1 - 10. IF: 6.921 5/135 [Q1] 
http://dx.doi.org/10.1016/j.jcat.2014.06.006

Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations 
Van der Mynsbrugge J.; Moors S. L.; De Wispelaere K.; Van Speybroeck V.
ChemCatChem 2014. 6(7): 1906 - 1918. IF: 4.556 31/139 [Q1] 
http://dx.doi.org/10.1002/cctc.201402146

Solution Enthalpy of Po and Te in solid Lead-Bismuth Eutectic 
Rijpstra K.; Van Yperen-De Deyne A.; Neuhausen J.; Van Speybroeck V.; Cottenier S.
Journal of Nuclear Materials 2014. 450(1-3): 287 - 291. IF: 1.865 2/34 [Q1] 
http://dx.doi.org/10.1016/j.jnucmat.2013.07.004

Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions 
Valvekens P.; Jonckheere D.; De Baerdemaeker T.; Kubarev A.; Vandichel M.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.; Smolders E.; Depla D.; Roeffaers D.; De Vos D.
Chemical Science 2014. 5(11): 4517-4524. IF: 9.211 14/157 [Q1] 
http://dx.doi.org/10.1039/C4SC01731E

Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
Wouters S.; Bogaerts T.; Van Der Voort P.; Van Speybroeck V.; Van Neck D.
Journal of Chemical Physics 2014. 140(24) IF: 2.952 8/34 [Q1] 
http://dx.doi.org/10.1063/1.4885815

Nucleophile-Dependent Regio- and Stereoselective Ring Opening of 1-Azoniabicyclo-[3.1.0]hexane Tosylate 
Ji M.-K.; Hertsen D.; Yoon D.-H.; Eum H.; Goossens H.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.; Ha H.-J.
Chemistry - An Asian Journal 2014. 9(4): 1060 - 1067. IF: 4.587 26/157 [Q1] 
http://dx.doi.org/10.1002/asia.201301551

Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics 
Van Yperen-De Deyne A.; De Meyer T.; Pauwels E.; Ghysels A.; De Clerck K.; Waroquier M.; Van Speybroeck V.; Hemelsoet K.
Journal of Chemical Physics 2014. 140(13): 134105. IF: 2.952 8/34 [Q1] 
http://dx.doi.org/10.1063/1.4869937

Critical analysis of the accuracy of models predicting or extracting liquid structure information 
Van Houteghem M.; Ghysels A.; Verstraelen T.; Poelmans W.; Waroquier M.; Van Speybroeck V.
Journal of Physical Chemistry B 2014. 118(9): 2451 - 2470. IF: 3.302 44/139 [Q2] 
http://dx.doi.org/10.1021/jp411737s

Reactivity of CO on carbon covered cobalt surfaces in Fischer-Tropsch Synthesis 
Joos L.; Filot I.; Cottenier S.; Hensen E.; Waroquier M.; Van Speybroeck V.; van Santen R. A.
Journal of Physical Chemistry C 2014. 118(10): 5317 - 5327. IF: 4.772 32/260 [Q1] 
http://dx.doi.org/10.1021/jp4109706

Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes 
De Meyer T.; Hemelsoet K.; Van Speybroeck V.; De Clerck K.
Dyes and Pigments 2014. 102: 241 - 250. IF: 3.966 1/22 [Q1] 
http://dx.doi.org/10.1016/j.dyepig.2013.10.048

Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals 
Lejaeghere K.; Van Speybroeck V.; Van Oost G.; Cottenier S.
Critical Reviews in Solid State and Materials Sciences 2014.39(1): 1 - 24. IF: 6.450 24/260 [Q1] 
http://dx.doi.org/10.1080/10408436.2013.772503

Ab initio based thermal property predictions at a low cost: An error analysis 
Lejaeghere K.; Jaeken J.; Van Speybroeck V.; Cottenier S.
Physical Review B 2014. 89(1): 014304. IF: 3.736 14/67 [Q1] 
http://dx.doi.org/10.1103/PhysRevB.89.014304

Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems 
Lezcano-Gonzalez I.; Deka U.; Van Yperen-De Deyne A.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.; Weckhuysen B. M.; Beale A. M.
Physical Chemistry Chemical Physics 2014. 16(4): 1639 - 1650. IF: 4.493 6/34 [Q1] 
http://dx.doi.org/10.1039/C3CP54132K

Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence 
Vanpoucke D. E. P.; Cottenier S.; Van Speybroeck V.; Van Driessche I.; Bultinck P.
Journal of the American Ceramic Society 2014. 97(1): 258 - 266. IF: 2.610 3/26 [Q1] 
http://dx.doi.org/10.1111/jace.12650

2013

Crystal structure prediction for supersaturated AZO : the case of Zn3Al2O6 
Rijpstra K.; Cottenier S.; Waroquier M.; Van Speybroeck V.
CrystEngComm 2013. 15(48): 10440 - 10444. IF: 3.858 4/23 [Q1] 
http://dx.doi.org/10.1039/C3CE41009A

Bimetallic–Organic Framework as a Zero-Leaching Catalyst in the Aerobic Oxidation of Cyclohexene
Liu Y.-Y.; Leus K.; Bogaerts T.; Hemelsoet K.; Bruneel E.; Van Speybroeck V.; Van Der Voort P.
ChemCatChem 2013. 5(12): 3657 - 3664. IF: 3.9 84/185 [Q2] 
http://dx.doi.org/10.1002/cctc.201300529

Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations 
Hemelsoet K.; Qian Q.; De Meyer T.; De Wispelaere K.; De Sterck B.; Weckhuysen B. M.; Waroquier M.; Van Speybroeck V.
Chemistry-A European Journal 2013. 19(49): 16595 - 16606. IF: 3.7 95/239 [Q2] 
http://dx.doi.org/10.1002/chem.201301965

Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5
Moors S. L.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.
ACS Catalysis 2013. 3(11): 2556 - 2567. IF: 13.1 21/185 [Q1] 
http://dx.doi.org/10.1021/cs400706e

New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties 
Biswas S.; Vanpoucke D. E. P.; Verstraelen T.; Vandichel M.; Couck S.; Leus K.; Liu Y.-Y.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.
Journal of Physical Chemistry C 2013. 117(44): 22784 - 22796. IF: 4.835 29/251 [Q1] 
http://dx.doi.org/10.1021/jp406835n

Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34 
De Wispelaere K.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.
Journal of Catalysis 2013. 305: 76 - 80. IF: 6.5 50/185 [Q2] 
http://dx.doi.org/10.1016/j.jcat.2013.04.015

Covalent immobilization of the Jacobsen catalyst on mesoporous phenolic polymer: a highly enantioselective and stable asymmetric epoxidation catalyst 
De Decker J.; Bogaerts T.; Muylaert I.; Delahaye S.; Lynen F.; Van Speybroeck V.; Verberckmoes A.; Van Der Voort P.
Materials Chemistry and Physics 2013. 141(2-3): 967 - 972. 
http://dx.doi.org/10.1016/j.matchemphys.2013.06.035

Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization 
Vandichel M.; Vermoortele F.; Cottenie S.; De Vos D.; Waroquier M.; Van Speybroeck V.
Journal of Catalysis 2013. 305: 118 - 129. IF: 6.5 50/185 [Q2] 
http://dx.doi.org/10.1016/j.jcat.2013.04.017

Synthesis Modulation as a Tool To Increase the Catalytic Activity of Metal-Organic Frameworks: The Unique Case of UiO-66(Zr) 
Vermoortele F.; Bueken B.; Le Bars G.; Van de Voorde B.; Vandichel M.; Houthoofd K.; Vimont A.; Daturi M.; Waroquier M.; Van Speybroeck V.; Kirschhock C.; De Vos D.
Journal of the American Chemical Society 2013. 135(31): 11465 - 11468. IF: 15.7 17/239 [Q1] 
http://dx.doi.org/10.1021/ja405078u

Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions 
Van der Mynsbrugge J.; De Ridder J.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.
Chemistry-A European Journal 2013. 19(35): 11568 - 11576. IF: 3.7 95/239 [Q2] 
http://dx.doi.org/10.1002/chem.201301272

Trans Effect and Trans Influence: Repulsion, rather than Competition for Donation
Pinter B.; Van Speybroeck V.; Waroquier M.; Geerlings P.; De Proft F.
Physical Chemistry Chemical Physics 2013. 15(40): 17354 - 17365. IF: 2.9 116/185 [Q3] 
http://dx.doi.org/10.1039/C3CP52383G

Cationic ring-opening polymerization of 2-propyl-2-oxazolines: Understanding structural effects on polymerization behavior based on molecular modeling 
Goossens H.; Catak S.; Glassner M.; De La Rosa V.; Monnery B.; De Proft F.; Van Speybroeck V.; Hoogenboom R.
ACS Macro Letters 2013. 2(8): 651 - 654. 
http://dx.doi.org/10.1021/mz400293y

Ranking the stars: A refined Pareto approach to computational materials design 
Lejaeghere K.; Cottenier S.; Van Speybroeck V.
Physical Review Letters 2013. 111(7): 075501. 
http://dx.doi.org/10.1103/PhysRevLett.111.075501

Mn-salen@MIL101(Al) a heterogeneous, enantioselective catalyst using a ‘bottle around the ship’ approach 
Bogaerts T.; Van Yperen-De Deyne A.; Liu Y.-Y.; Lynen F.; Van Speybroeck V.; Van Der Voort P.
Chemical Communications 2013. 49(73): 8021 - 8023. 
http://dx.doi.org/10.1039/C3CC44473B

Ti-functionalized NH2-MIL-47: an effective and stable epoxidation catalyst 
Leus K.; Vanhaelewyn G.; Bogaerts T.; Liu Y.-Y.; Esquivel F.; Callens F.; Marin G. B.; Van Speybroeck V.; Vrielinck H.; Van Der Voort P.
Catalysis Today 2013. 208: 97 - 105. 
http://dx.doi.org/10.1016/j.cattod.2012.09.037

On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53 
Ghysels A.; Vanduyfhuys L.; Vandichel M.; Waroquier M.; Van Speybroeck V.; Smit B.
Journal of Physical Chemistry C 2013. 117(22): 11540 - 11554. IF: 3.2 95/185 [Q2] 
http://dx.doi.org/10.1021/jp311601q

Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment 
Hemelsoet K.; Van der Mynsbrugge J.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.
ChemPhysChem 2013. 14(8): 1526 - 1545. IF: 2.2 140/185 [Q4] 
http://dx.doi.org/10.1002/cphc.201201023

Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics 
Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.
Journal of Chemical Theory and Computation 2013. 9(5): 2221 - 2225. IF: 5.5 60/185 [Q2] 
http://dx.doi.org/10.1021/ct4000923

Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study 
Liu Y.-Y.; Decadt R.; Bogaerts T.; Hemelsoet K.; Kaczmarek A. M.; Poelman D.; Waroquier M.; Van Speybroeck V.; Van Deun R.; Van Der Voort P.
Journal of Physical Chemistry C 2013. 117(21): 11302 - 11310. IF: 3.2 95/185 [Q2] 
http://dx.doi.org/10.1021/jp402154q

Origins of the Solvent Effect on the Propagation Kinetics of Acrylic Acid and Methacrylic Acid 
Değirmenci I.; Furuncuoğlu T.; Karahan O.; Van Speybroeck V.; Waroquier M.; Aviyente V.
Journal of Polymer Science Part A: Polymer Chemistry 2013.51(9): 2024 - 2034. 
http://dx.doi.org/10.1002/pola.26589

Synthesis of 2-Hydroxy-1,4-oxazin-3-ones through Ring Transformation of 3-Hydroxy-4-(1,2-dihydroxyethyl)--lactams and a Study of Their Reactivity 
Mollet K.; Goossens H.; Piens N.; Catak S.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.
Chemistry-A European Journal 2013. 19(10): 3383 - 3396. IF: 3.7 95/239 [Q2] 
http://dx.doi.org/10.1002/chem.201203314

Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields
De Blieck A.; Catak S.; Debrouwer W.; Drabowicz J.; Hemelsoet K.; Verstraelen T.; Waroquier M.; Van Speybroeck V.; Stevens C.
European Journal of Organic Chemistry 2013. 2013(6): 1058 - 1067. IF: 3.154 14/58 [Q1] 
http://dx.doi.org/10.1002/ejoc.201201437

ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order 
Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.
Journal of Chemical Physics 2013. 138(7): 07408. IF: 3.1 10/39 [Q2] 
http://dx.doi.org/10.1063/1.4791569

New V-IV-Based Metal-Organic Framework Having Framework Flexibility and High CO2 Adsorption Capacity 
Liu Y.-Y.; Couck S.; Vandichel M.; Grzywa M.; Leus K.; Biswas S.; Volkmer D.; Gascon J.; Kapteijn F.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.
Inorganic Chemistry 2013. 52(1): 113 - 120. IF: 4.6 5/42 [Q1] (IF & ranking 2022) 
http://dx.doi.org/10.1021/ic301338a

Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations
Van Speybroeck V.; Hemelsoet K.; De Wispelaere K.; Qian Q.; Van der Mynsbrugge J.; De Sterck B.; Weckhuysen B. M.; Waroquier M.
ChemCatChem 2013. 5(1): 173 - 184. IF: 3.9 84/185 [Q2] 
http://dx.doi.org/10.1002/cctc.201200580

Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas: total versus accessible silanols 
Ide M.; El-Roz M.; De Canck E.; Vicente A.; Planckaert T.; Bogaerts T.; Van Driessche I.; Lynen F.; Van Speybroeck V.; Thibault-Starzyk F.; Van Der Voort P.
Physical Chemistry Chemical Physics 2013. 15(2): 642 - 650. IF: 4.198 5/33 [Q1] 
http://dx.doi.org/10.1039/C2CP42811C

Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow 
Van der Schueren L.; De Meyer T.; Steyaert I.; Ceylan O.; Hemelsoet K.; Van Speybroeck V.; De Clerck K.
Carbohydrate Polymers 2013. 91(1): 284 - 293. 
http://dx.doi.org/10.1016/j.carbpol.2012.08.003

Accurate prediction of 1H-chemical shifts in interstrand cross-linked DNA 
Pauwels E.; Claeys D. D.; Martins J.; Waroquier M.; Bifulco G.; Van Speybroeck V.; Madder A.
RSC Advances 2013. 3(12): 3925 - 3938. 
http://dx.doi.org/10.1039/C3RA22408B

Vanadium Metal-Organic Frameworks: Structures and Applications 
Van Der Voort P.; Leus K.; Liu Y.-Y.; Vandichel M.; Van Speybroeck V.; Waroquier M.; Biswas S.
New Journal of Chemistry 2014. 38(5): 1853 - 1867. IF: 3.086 42/157 [Q2] 
http://dx.doi.org/10.1039/C3NJ01130E

2012

Design of zeolite by inverse sigma transformation 
Verheyen E.; Joos L.; Van Havenbergh K.; Kasian N.; Gobechiya E.; Houthoofd K.; Hinterstein M.; Breynaert E.; Van Speybroeck V.; Waroquier M.; Bals S.; Van Tendeloo G.; Kirschhock C.; Martens J. A.
Nature Materials 2012. 11(12): 1059 - 1064. IF: 38.5 2/185 [Q1] 
http://dx.doi.org/10.1038/nmat3455

Synthesis, characterization and sorption properties of NH2-MIL-47 
Leus K.; Couck S.; Vandichel M.; Vanhaelewyn G.; Liu Y.-Y.; Marin G. B.; Van Driessche I.; Depla D.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.
Physical Chemistry Chemical Physics 2012. 14(44): 15562 - 15570. IF: 2.9 116/185 [Q3] 
http://dx.doi.org/10.1039/C2CP42137B

Tuning of CeO2 buffer layers for coated superconductors through doping 
Vanpoucke D. E. P.; Cottenier S.; Van Speybroeck V.; Bultinck P.; Van Driessche I.
Applied Surface Science 2012. 260: 32 - 35. 
http://dx.doi.org/10.1016/j.apsusc.2012.01.032

Entropy-Driven Chemisorption of NOx on Phosphotungstic Acid 
Heylen S.; Joos L.; Van Speybroeck V.; Kirschhock C.; Martens J. A.
Angewandte Chemie - International Edition 2012. 51(44): 11010 - 11013. IF: 13.734 7/152 [Q1] 
http://dx.doi.org/10.1002/ange.201205636

Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds 
Yıldırım A.; Konuklar A.; Catak S.; Van Speybroeck V.; Waroquier M.; Doğan I.; Aviyente V.
Chemistry-A European Journal 2012. 18(40): 12725 - 12732. IF: 3.7 95/239 [Q2] 
http://dx.doi.org/10.1002/chem.201200363

Mechanistic insight into the cyclohexene epoxidation with VO(acac)(2) and tert-butyl hydroperoxide 
Vandichel M.; Leus K.; Van Der Voort P.; Waroquier M.; Van Speybroeck V.
Journal of Catalysis 2012. 294: 1 - 18. IF: 6.5 50/185 [Q2] 
http://dx.doi.org/10.1016/j.jcat.2012.06.002

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol 
Van Houteghem M.; Verstraelen T.; Ghysels A.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.
Journal of Chemical Physics 2012. 137(10): 104506. IF: 3.1 10/39 [Q2] 
http://dx.doi.org/10.1063/1.4749929

Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al) 
Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2012. 8(9): 3217 - 3231. IF: 5.5 60/185 [Q2] 
http://dx.doi.org/10.1021/ct300172m

The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes 
Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.
Chemical Physics Letters 2012. 545: 138 - 143. 
http://dx.doi.org/10.1016/j.cplett.2012.07.028

Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts 
Van der Mynsbrugge J.; Visur M.; Olsbye U.; Beato P.; Bjørgen M.; Van Speybroeck V.; Svelle S.
Journal of Catalysis 2012. 292: 201 - 212. IF: 6.5 50/185 [Q2] 
http://dx.doi.org/10.1016/j.jcat.2012.05.015

Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system 
Ghysels A.; Vandichel M.; Verstraelen T.; van der Veen M. A.; De Vos D.; Waroquier M.; Van Speybroeck V.
Theoretical Chemistry Accounts 2012. 131(7): 1234. 
http://dx.doi.org/10.1007/s00214-012-1234-7

Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach 
De Meyer T.; Hemelsoet K.; Van der Schueren L.; Pauwels E.; De Clerck K.; Van Speybroeck V.
Chemistry-A European Journal 2012. 18(26): 8120 - 8129. IF: 3.7 95/239 [Q2] 
http://dx.doi.org/10.1002/chem.201103633

Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems 
Van Yperen-De Deyne A.; Pauwels E.; Van Speybroeck V.; Waroquier M.
Physical Chemistry Chemical Physics 2012. 14(30): 10690 - 10704. IF: 2.9 116/185 [Q3] 
http://dx.doi.org/10.1039/C2CP41086A

Electronic effects of linker substitution on Lewis acid catalysis with Metal-organic frameworks 
Vermoortele F.; Vandichel M.; Van de Voorde B.; Ameloot R.; Waroquier M.; Van Speybroeck V.; De Vos D.
Angewandte Chemie - International Edition 2012. 51(20): 4887 - 4890. IF: 17.0 15/239 [Q1] 
http://dx.doi.org/10.1002/anie.201108565

Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: A computational approach to the propagation kinetics 
Dogan B.; Catak S.; Van Speybroeck V.; Waroquier M.; Aviyente V.
Polymer 2012. 53(15): 3211 - 3219. 
http://dx.doi.org/10.1016/j.polymer.2012.05.018

Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal-Organic Framework (COMOC-3) 
Liu Y.-Y.; Leus K.; Grzywa M.; Weinberger D.; Strubbe K.; Vrielinck H.; Van Deun R.; Volkmer D.; Van Speybroeck V.; Van Der Voort P.
European Journal of Inorganic Chemistry 2012. 2012(16): 2819 - 2827. IF: 3.120 11/44 [Q1] 
http://dx.doi.org/10.1002/ejic.201101099

Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines 
Stankovic S.; Goossens H.; Catak S.; Tezcan M.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.
Journal of Organic Chemistry 2012. 77(7): 3181 - 3190. 
http://dx.doi.org/10.1021/jo202637a

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 
Mangelinckx S.; De Sterck B.; Colpaert F.; Catak S.; Jacobs J.; Rooryck S.; Waroquier M.; Van Speybroeck V.; De Kimpe N.
Journal of Organic Chemistry 2012. 77(7): 3415 - 3425. 
http://dx.doi.org/10.1021/jo300203t

Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5 
Van der Mynsbrugge J.; Hemelsoet K.; Vandichel M.; Waroquier M.; Van Speybroeck V.
Journal of Physical Chemistry C 2012. 116(9): 5499 - 5508. IF: 3.2 95/185 [Q2] 
http://dx.doi.org/10.1021/jp2123828

The influence of a polyamide matrix on the halochromic behaviour of the pH-sensitive azo dye Nitrazine Yellow 
Van der Schueren L.; Hemelsoet K.; Van Speybroeck V.; De Clerck K.
Dyes and Pigments 2012. 94(3): 443 - 451. 
http://dx.doi.org/10.1016/j.dyepig.2012.02.013

Assessment of atomic charge models for gas-phase computations on polypeptides 
Verstraelen T.; Pauwels E.; De Proft F.; Van Speybroeck V.; Geerlings P.; Waroquier M.
Journal of Chemical Theory and Computation 2012. 8(2): 661 - 676. IF: 5.5 60/185 [Q2] 
http://dx.doi.org/10.1021/ct200512e

Regioselectivity in the ring opening of non-activated aziridines 
Stankovic S.; D'Hooghe M.; Catak S.; Waroquier M.; Van Speybroeck V.; De Kimpe N.; Ha H.-J.
Chemical Society Reviews 2012. 41(2): 643 - 665. 
http://dx.doi.org/10.1039/C1CS15140A

Regioselectivity in the ring opening of non-activated aziridines 
Stankovic S.; D'Hooghe M.; Catak S.; Waroquier M.; Van Speybroeck V.; De Kimpe N.; Ha H.-J.
Chemical Society Reviews 2012. 
http://dx.doi.org/10.1039/C1CS15140A

The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene 
Leus K.; Vandichel M.; Liu Y.-Y.; Muylaert I.; Musschoot J.; Vrielinck H.; Callens F.; Marin G. B.; Detavernier C.; Khimyak Y. Z.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.
Journal of Catalysis 2012. 285(1): 196 - 207. IF: 6.5 50/185 [Q2] 
http://dx.doi.org/10.1016/j.jcat.2011.09.014

Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models 
Verstraelen T.; Sukhomlinov S. V.; Van Speybroeck V.; Waroquier M.; Smirnov K.
Journal of Physical Chemistry C 2012. 116(1): 490 - 504. IF: 3.2 95/185 [Q2] 
http://dx.doi.org/10.1021/jp210129r

2011

Crystal structure prediction for iron as inner core material in heavy terrestrial planets 
Cottenier S.; Probert M. I. J.; Van Hoolst T.; Van Speybroeck V.; Waroquier M.
Earth and Planetary Science Letters 2011. 312(1-2): 237 - 242. 
http://dx.doi.org/10.1016/j.epsl.2011.09.045

Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations 
Winne J. M.; Catak S.; Waroquier M.; Van Speybroeck V.
Angewandte Chemie - International Edition 2011. 50(50): 11990 - 11993. IF: 17.0 15/239 [Q1] 
http://dx.doi.org/10.1002/anie.201104930

Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: a Combined Computational and Experimental Study 
Goossens H.; Vervisch K.; Catak S.; Stankovic S.; D'Hooghe M.; De Proft F.; Geerlings P.; De Kimpe N.; Waroquier M.; Van Speybroeck V.
Journal of Organic Chemistry 2011. 76(21): 8698 - 8709. 
http://dx.doi.org/10.1021/jo201255z

Controlling the Tacticity in the Polymerization of N-Isopropylacrylamide: a computational study 
Furuncuoğlu T.; Değirmenci I.; Aviyente V.; Atilgan C.; De Sterck B.; Van Speybroeck V.; Waroquier M.
Polymer 2011. 52(24): 5503 - 5512. 
http://dx.doi.org/10.1016/j.polymer.2011.10.009

Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34 
Hemelsoet K.; Ghysels A.; Mores D.; De Wispelaere K.; Van Speybroeck V.; Weckhuysen B. M.; Waroquier M.
Catalysis Today 2011. 177(1): 12 - 24. 
http://dx.doi.org/10.1016/j.cattod.2011.05.040

Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines 
Mollet K.; Catak S.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.
Journal of Organic Chemistry 2011. 76(20): 8364 - 8375. 
http://dx.doi.org/10.1021/jo201556t

Competitive Reactions of Organophosphorus Radicals on Coke Surfaces 
Catak S.; Hemelsoet K.; Hermosilla L.; Waroquier M.; Van Speybroeck V.
Chemistry-A European Journal 2011. 17(43): 12027 - 12036. IF: 3.7 95/239 [Q2] 
http://dx.doi.org/10.1002/chem.201100712

Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure 
Vanpoucke D. E. P.; Bultinck P.; Cottenier S.; Van Speybroeck V.; Van Driessche I.
Physical Review B 2011. 84(5): 054110. 
http://dx.doi.org/10.1103/PhysRevB.84.054110

Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34 
Hemelsoet K.; Nollet A.; Van Speybroeck V.; Waroquier M.
Chemistry-A European Journal 2011. 17(33): 9083 - 9093. IF: 3.7 95/239 [Q2] 
http://dx.doi.org/10.1002/chem.201100920

Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone 
Stevens K.; Claeys D. D.; Catak S.; Figaroli S.; Hocek M.; Tromp J. M.; Schürch S.; Van Speybroeck V.; Madder A.
Chemistry-A European Journal 2011. 17(25): 6940 - 6953. IF: 3.7 95/239 [Q2] 
http://dx.doi.org/10.1002/chem.201100067

UV-Raman and 29Si NMR Spectroscopy Investigation of the Nature of Silicate Oligomers Formed by Acid Catalyzed Hydrolysis and Polycondensation of Tetramethylorthosilicate 
Depla A.; Verheyen E.; Verfeyken A.; Van Houteghem M.; Houthoofd K.; Van Speybroeck V.; Waroquier M.; Kirschhock C.; Martens J. A.
Journal of Physical Chemistry C 2011. 115(22): 11077 - 11088. IF: 3.2 95/185 [Q2] 
http://dx.doi.org/10.1021/jp109901v

The significance of parameters in charge equilibration models 
Verstraelen T.; Bultinck P.; Van Speybroeck V.; Ayers P. W.; Van Neck D.; Waroquier M.
Journal of Chemical Theory and Computation 2011. 7(6): 1750 - 1764. IF: 5.5 60/185 [Q2] 
http://dx.doi.org/10.1021/ct200006e

Catalytic and molecular separation properties of Zeogrids and Zeotiles 
Martens J. A.; Thybaut J. W.; Denayer J. F. M.; Pulinthanathu Sree S.; Aerts A.; Reyniers M-F.; Van Speybroeck V.; Waroquier M.; Buekenhoudt A.; Vankelecom I.; Buijs W.; Persoons J.; Baron G. V.; Bals S.; Van Tendeloo G.; Marin G. B.; Jacobs P. A.; Kirschhock C.
Catalysis Today 2011. 168(1): 17 - 27. 
http://dx.doi.org/10.1016/j.cattod.2011.01.036

Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 
Dixit H.; Tandon N.; Saniz R.; Cottenier S.; Lamoen D.; Partoens B.; Van Speybroeck V.; Waroquier M.
New Journal of Physics 2011. 13: 063002. 
http://dx.doi.org/10.1088/1367-2630/13/6/063002

Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system 
Lejaeghere K.; Cottenier S.; Claessens S.; Waroquier M.; Van Speybroeck V.
Physical Review B 2011. 83(18): 184201. 
http://dx.doi.org/10.1103/PhysRevB.83.184201

Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics 
Hemelsoet K.; De Vleeschouwer F.; Van Speybroeck V.; De Proft F.; Geerlings P.; Waroquier M.
ChemPhysChem 2011. 12(6): 1100 - 1108. IF: 2.2 140/185 [Q4] 
http://dx.doi.org/10.1002/cphc.201000788

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies 
De Moor B.; Ghysels A.; Reyniers M-F.; Van Speybroeck V.; Waroquier M.; Marin G. B.
Journal of Chemical Theory and Computation 2011. 7(4): 1090 - 1101. IF: 5.5 60/185 [Q2] 
http://dx.doi.org/10.1021/ct1005505

Synthesis of 3-Methoxyazetidines via an Aziridine to Azetidine Rearrangement and Theoretical Rationalization of the Reaction Mechanism 
Stankovic S.; Catak S.; D'Hooghe M.; Goossens H.; Abbaspour Tehrani K.; Bogaert P.; Waroquier M.; Van Speybroeck V.; De Kimpe N.
Journal of Organic Chemistry 2011. 76(7): 2157 - 2167. 
http://dx.doi.org/10.1021/jo102555r

Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth
Van Houteghem M.; Verstraelen T.; Van Neck D.; Kirschhock C.; Martens J. A.; Waroquier M.; Van Speybroeck V.
Journal of Chemical Theory and Computation 2011. 7(4): 1045 - 1061. IF: 5.5 60/185 [Q2] 
http://dx.doi.org/10.1021/ct100538c

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 
Sakhabutdinova N.; Van Yperen-De Deyne A.; Pauwels E.; Van Speybroeck V.; Vrielinck H.; Callens F.; Waroquier M.
Journal of Physical Chemistry A 2011. 115(9): 1721 - 1733. 
http://dx.doi.org/10.1021/jp109517g

29Si NMR and UV-Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol-Gel Chemistry 
Depla A.; Lesthaeghe D.; van Erp T. S.; Aerts A.; Houthoofd K.; Fan F.; Li C.; Van Speybroeck V.; Waroquier M.; Kirschhock C.; Martens J. A.
Journal of Physical Chemistry C 2011. 115(9): 3562 - 3571. IF: 3.2 95/185 [Q2] 
http://dx.doi.org/10.1021/jp109901v

First principle kinetic studies of zeolite-catalyzed methylation reactions 
Van Speybroeck V.; Van der Mynsbrugge J.; Vandichel M.; Hemelsoet K.; Lesthaeghe D.; Ghysels A.; Marin G. B.; Waroquier M.
Journal of the American Chemical Society 2011. 133(4): 888 - 899. IF: 15.7 17/239 [Q1] 
http://dx.doi.org/10.1021/ja1073992

Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian 
Ghysels A.; Lee Woodcock III H.; Larkin J. D.; Miller B. T.; Shao Y.; Kong J.; Van Neck D.; Van Speybroeck V.; Waroquier M.; Brooks B. R.
Journal of Chemical Theory and Computation 2011. 7(2): 496 - 514. IF: 5.5 60/185 [Q2] 
http://dx.doi.org/10.1021/ct100473f

Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5 
Lesthaeghe D.; Van der Mynsbrugge J.; Vandichel M.; Waroquier M.; Van Speybroeck V.
ChemCatChem 2011. 3(1): 208 - 212. 
http://dx.doi.org/10.1002/cctc.201000286

2010

Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study 
Pauwels E.; Declerck R.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry B 2010. 114(49): 16655 - 16665. 
http://dx.doi.org/10.1021/jp109763t

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics 
Ghysels A.; Verstraelen T.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.
Journal of Chemical Information and Modeling 2010. 50(9): 1736 - 1750. IF: 5.3 15/72 [Q1] 
http://dx.doi.org/10.1021/ci100099g

Kinetic and Mechanistic Study on p-Quinodimethane Formation in the Sulfinyl Precursor Route for the Polymerization of Poly(p-phenylenevinylene) (PPV) 
Hermosilla L.; Catak S.; Van Speybroeck V.; Waroquier M.; Vandenbergh J.; Motmans F.; Adriaensens P.; Lutsen L.; Cleij T.; Vanderzande D.
Macromolecules 2010. 43(18): 7424 - 7433. 
http://dx.doi.org/10.1021/ma1013012

Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways 
D'Hooghe M.; Catak S.; Stankovic S.; Waroquier M.; Kim Y.; Ha H.-J.; Van Speybroeck V.; De Kimpe N.
European Journal of Organic Chemistry 2010. 2010(25): 4920 - 4931. IF: 3.206 13/56 [Q1] 
http://dx.doi.org/10.1002/ejoc.201000486

Conformational Sampling of Macrocyclic Alkenes Using a Kennard−Stone-Based Algorithm 
Claeys D. D.; Verstraelen T.; Pauwels E.; Stevens C. V.; Waroquier M.; Van Speybroeck V.
Journal of Physical Chemistry A 2010. 114(25): 6879 - 6887. 
http://dx.doi.org/10.1021/jp1022778

Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate 
Değirmenci I.; Eren S.; Aviyente V.; De Sterck B.; Hemelsoet K.; Van Speybroeck V.; Waroquier M.
Macromolecules 2010. 43(13): 5602 - 5610. 
http://dx.doi.org/10.1021/ma100608g

Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization 
Catak S.; D'Hooghe M.; Verstraelen T.; Hemelsoet K.; Van Nieuwenhove A.; Ha H.-J.; Waroquier M.; De Kimpe N.; Van Speybroeck V.
Journal of Organic Chemistry 2010. 75(13): 4530 - 4541. 
http://dx.doi.org/10.1021/jo100687q

The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexeneoxidation 
Leus K.; Muylaert I.; Vandichel M.; Marin G. B.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.
Chemical Communications 2010. 46(28): 5085 - 5087. 
http://dx.doi.org/10.1039/C0CC01506G

Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates 
Claeys D. D.; Stevens C. V.; Roman B. I.; Van De Caveye P.; Waroquier M.; Van Speybroeck V.
Organic & Biomolecular Chemistry 2010. 8(16): 3644 - 3654. 
http://dx.doi.org/10.1039/C002926B

Comparative study of various normal mode analysis techniques based on partial Hessians 
Ghysels A.; Van Speybroeck V.; Pauwels E.; Catak S.; Brooks B. R.; Van Neck D.; Waroquier M.
Journal of Computational Chemistry 2010. 31(5): 994 - 1007. IF: 4.8 74/239 [Q2] 
http://dx.doi.org/10.1002/jcc.21386

Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion 
Vandichel M.; Lesthaeghe D.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.
Journal of Catalysis 2010. 271(1): 67 - 78. IF: 6.5 50/185 [Q2] 
http://dx.doi.org/10.1016/j.jcat.2010.02.001

Bond Dissociation Energies of Organophosphorus Compounds: an Assessment of Contemporary Ab Initio Procedures 
Hemelsoet K.; Van Durme F.; Van Speybroeck V.; Reyniers M-F.; Waroquier M.
Journal of Physical Chemistry A 2010. 114(8): 2864 - 2873. 
http://dx.doi.org/10.1021/jp908502d

The calculation of thermodynamic properties of molecules 
Van Speybroeck V.; Gani R.; Meier R. J.
Chemical Society Reviews 2010. 39(5): 1764 - 1779. 
http://dx.doi.org/10.1039/B809850F

Intramolecular π−π Stacking Interactions in 2-Substituted N,N-Dibenzylaziridinium Ions and Their Regioselectivity in Nucleophilic Ring-Opening Reactions 
Catak S.; D'Hooghe M.; De Kimpe N.; Waroquier M.; Van Speybroeck V.
Journal of Organic Chemistry 2010. 75(3): 885 - 896. 
http://dx.doi.org/10.1021/jo902493w

Solvent Effects on Free Radical Polymerization Reactions: The Influence of Water on the Propagation Rate of Acrylamide and Methacrylamide 
De Sterck B.; Vaneerdeweg R.; Du Prez F.; Waroquier M.; Van Speybroeck V.
Macromolecules 2010. 43(2): 827 - 836. 
http://dx.doi.org/10.1021/ma9018747

2009

The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study 
Hemelsoet K.; Nollet A.; Vandichel M.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.
ChemCatChem 2009. 1(3): 373 - 378. IF: - 121/121 [Q4] 
http://dx.doi.org/10.1002/cctc.200900208

Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion 
Lesthaeghe D.; Horré A.; Waroquier M.; Marin G. B.; Van Speybroeck V.
Chemistry-A European Journal 2009. 15(41): 10803 - 10808. IF: 5.382 17/140 [Q1] 
http://dx.doi.org/10.1002/chem.200901723

Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis 
Verstraelen T.; Szyja B. M.; Lesthaeghe D.; Declerck R.; Van Speybroeck V.; Waroquier M.; Jansen A. P. J.; Aerts A.; Follens L. R. A.; Martens J. A.; Kirschhock C.; van Santen R. A.
Topics in Catalysis 2009. 52(9): 1261 - 1271. 
http://dx.doi.org/10.1007/s11244-009-9275-4

Levofloxacin ozonation in water: Rate determining process parameters and reaction pathway elucidation 
De Witte B.; Van Langenhove H.; Hemelsoet K.; Demeestere K.; De Wispelaere P.; Van Speybroeck V.; Dewulf J.
Chemosphere 2009. 76(5): 683 - 689. IF: 3.253 23/181 [Q1] 
http://dx.doi.org/10.1016/j.chemosphere.2009.03.048

Reversibility from DFT-Based Reactivity Indices: Intramolecular Side Reactions in the Polymerization of Poly(vinyl chloride) 
De Vleeschouwer F.; Toro-Labbe A.; Gutierrez-Oliva S.; Van Speybroeck V.; Waroquier M.; Geerlings P.; De Proft F.
Journal of Physical Chemistry A 2009. 113(27): 7899 - 7908. IF: 2.899 8/33 [Q1] 
http://dx.doi.org/10.1021/jp900884z

The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison 
Verstraelen T.; Van Speybroeck V.; Waroquier M.
Journal of Chemical Physics 2009. 131(4): 044127. IF: 3.093 6/33 [Q1] 
http://dx.doi.org/10.1063/1.3187034

A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions 
De Sterck B.; Van Speybroeck V.; Mangelinckx S.; Verniest G.; De Kimpe N.; Waroquier M.
Journal of Physical Chemistry A 2009. 113(22): 6375 - 6380. IF: 2.899 8/33 [Q1] 
http://dx.doi.org/10.1021/jp811317y

Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules 
Ghysels A.; Van Speybroeck V.; Pauwels E.; Van Neck D.; Brooks B. R.; Waroquier M.
Journal of Chemical Theory and Computation 2009. 5(5): 1203 - 1215. IF: 4.804 2/33 [Q1] 
http://dx.doi.org/10.1021/ct800489r

Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates 
Lesthaeghe D.; Van Speybroeck V.; Waroquier M.
Physical Chemistry Chemical Physics 2009. 11(26): 5222 - 5226. IF: 4.116 3/33 [Q1] 
http://dx.doi.org/10.1039/B902364J

Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions: bromideversushydride 
Young Yun S.; Catak S.; Koo Lee W.; D'Hooghe M.; De Kimpe N.; Van Speybroeck V.; Waroquier M.; Kim Y.; Ha H.-J.
Chemical Communications 2009. (18): 2508 - 2510. 
http://dx.doi.org/10.1039/B822763B

DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates 
Değirmenci I.; Aviyente V.; Van Speybroeck V.; Waroquier M.
Macromolecules 2009. 42(8): 3033 - 3041. IF: 4.539 5/76 [Q1] 
http://dx.doi.org/10.1021/ma802875z

Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach 
Ghysels A.; Van Neck D.; Brooks B. R.; Van Speybroeck V.; Waroquier M.
Journal of Chemical Physics 2009. 130(8): 084107. IF: 4.4 8/35 [Q1] 
http://dx.doi.org/10.1063/1.3071261

Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments 
Declerck R.; De Sterck B.; Verstraelen T.; Verniest G.; Mangelinckx S.; Jacobs J.; De Kimpe N.; Waroquier M.; Van Speybroeck V.
Chemistry-A European Journal 2009. 15(3): 580 - 584. IF: 4.3 66/178 [Q2] 
http://dx.doi.org/10.1002/chem.200890162

2008

Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals 
Hemelsoet K.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry A 2008. 112(51): 13566 - 13573. 
http://dx.doi.org/10.1021/jp801551c

MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations 
Verstraelen T.; Van Houteghem M.; Van Speybroeck V.; Waroquier M.
Journal of Chemical Information and Modeling 2008. 48(12): 2414 - 2424. 
http://dx.doi.org/10.1021/ci800233y

An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities 
De Vleeschouwer F.; Van Speybroeck V.; Waroquier M.; Geerlings P.; De Proft F.
Journal of Organic Chemistry 2008. 73(22): 9109 - 9120. 
http://dx.doi.org/10.1021/jo802018b

A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons 
Hemelsoet K.; Van Speybroeck V.; Waroquier M.
ChemPhysChem 2008. 9(16): 2349 - 2358. 
http://dx.doi.org/10.1002/cphc.200800475

Synthesis of Tricyclic Phosphonopyrrolidines via IMDAF: Experimental and Theoretical Investigation of the Observed Stereoselectivity 
Claeys D. D.; Moonen K.; Roman B. I.; Nemykin V. N.; Zhdankin V. V.; Waroquier M.; Van Speybroeck V.; Stevens C. V.
Journal of Organic Chemistry 2008. 73(20): 7921 - 7927. 
http://dx.doi.org/10.1021/jo801138s

Experimental and Computational Study of the Conrotatory Ring Opening of Various 3-Chloro-2-azetines 
Mangelinckx S.; Van Speybroeck V.; Vansteenkiste P.; Waroquier M.; De Kimpe N.
Journal of Organic Chemistry 2008. 73(14): 5481 - 5488. 
http://dx.doi.org/10.1021/jo800522b

ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks 
Verstraelen T.; Van Speybroeck V.; Waroquier M.
Journal of Chemical Information and Modeling 2008. 48(7): 1530 - 1541. IF: 5.6 11/60 [Q1] 
http://dx.doi.org/10.1021/ci8000748

Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments 
Pauwels E.; Verstraelen T.; De Cooman H.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry B 2008. 112(25): 7618 - 7630. 
http://dx.doi.org/10.1021/jp711997y

MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth 
Lesthaeghe D.; Vansteenkiste P.; Verstraelen T.; Ghysels A.; Kirschhock C.; Martens J. A.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry C 2008. 112(25): 9186 - 9191. IF: 3.7 157/344 [Q2] 
http://dx.doi.org/10.1021/jp711550s

A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment 
McCann D. M.; Lesthaeghe D.; Kletnieks P. W.; Guenther D. R.; Hayman M. J.; Van Speybroeck V.; Waroquier M.; Haw J. F.
Angewandte Chemie - International Edition 2008. 47(28): 5179 - 5182. IF: 16.6 13/178 [Q1] 
http://dx.doi.org/10.1002/anie.200705453

Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks 
Hemelsoet K.; Van Speybroeck V.; Van Geem K. M.; Marin G. B.; Waroquier M.
Molecular Simulation 2008. 34(2): 193-199. 
http://dx.doi.org/10.1080/08927020801930588

Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach 
Ghysels A.; Van Speybroeck V.; Verstraelen T.; Van Neck D.; Waroquier M.
Journal of Chemical Theory and Computation 2008. 4(4): 614 - 625. IF: 5.5 6/35 [Q1] 
http://dx.doi.org/10.1021/ct7002836

Molecular Environment and Temperature Dependence of Hyperfine Interactions in Sugar Crystal Radicals from First Principles 
Declerck R.; Pauwels E.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry B 2008. 112(5): 1508 - 1514. 
http://dx.doi.org/10.1021/jp076571w

Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors 
Sabbe M.; Reyniers M-F.; Van Speybroeck V.; Waroquier M.; Marin G. B.
ChemPhysChem 2008. 9(1): 124 - 140. 
https://doi.org/10.1002/cphc.200700469

Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations 
Pauwels E.; Declerck R.; Van Speybroeck V.; Waroquier M.
Radiation Research 2008. 169(1): 8 - 18. 
http://dx.doi.org/10.1667/RR1039.1

2007

The Rise and Fall of Direct Mechanisms in Methanol-to-Olefin Catalysis: An Overview of Theoretical Contributions 
Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.
Industrial & Engineering Chemistry Research 2007. 46(26): 8832 - 8838. 
http://dx.doi.org/10.1021/ie0613974

Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates: Structure−Reactivity Relationship 
Değirmenci I.; Avci D.; Aviyente V.; Van Cauter K.; Van Speybroeck V.; Marin G. B.; Waroquier M.
Macromolecules 2007. 40(26): 9590 - 9602. 
http://dx.doi.org/10.1021/ma071106i

Theoretical Study of the Thermodynamics and Kinetics of Hydrogen Abstractions from Hydrocarbons 
Vandeputte A. G.; Sabbe M.; Reyniers M-F.; Van Speybroeck V.; Waroquier M.; Marin G. B.
Journal of Physical Chemistry A 2007. 111(46): 11771 - 11786. 
http://dx.doi.org/10.1021/jp075132u

Modeling elementary reactions in coke formation from first principles 
Van Speybroeck V.; Hemelsoet K.; Minner B.; Marin G. B.; Waroquier M.
Molecular Simulation 2007. 33(9-10): 879 - 887. 
http://dx.doi.org/10.1080/08927020701308315

How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons? 
Hemelsoet K.; Van Speybroeck V.; Waroquier M.
Chemical Physics Letters 2007. 444(1-3): 17 - 22. 
http://dx.doi.org/10.1016/j.cplett.2007.06.124

The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data 
Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.
Journal of Chemical Theory and Computation 2007. 3(4): 1420 - 1434. 
http://dx.doi.org/10.1021/ct6002093

Electrophilicity and nucleophilicity index for radicals 
De Vleeschouwer F.; Van Speybroeck V.; Waroquier M.; Geerlings P.; De Proft F.
Organic Letters 2007. 9(14): 2721 - 2724. 
http://dx.doi.org/10.1021/ol071038k

Vibrational Modes in partially optimized molecular systems 
Ghysels A.; Van Neck D.; Van Speybroeck V.; Verstraelen T.; Waroquier M.
Journal of Chemical Physics 2007. 126(22): 224102. 
http://dx.doi.org/10.1063/1.2737444

Novel Synthesis of 3,4-Diaminobutanenitriles and 4-Amino-2-butenenitriles from 2-(Cyanomethyl)aziridines through Intermediate Aziridinium Salts: An Experimental and Theoretical Approach 
D'Hooghe M.; Van Speybroeck V.; Van Nieuwenhove A.; Waroquier M.; De Kimpe N.
Journal of Organic Chemistry 2007. 72(13): 4733 - 4740. 
http://dx.doi.org/10.1021/jo0704210

Four-Membered Heterocycles with a Carbon−Heteroatom Exocyclic Double Bond at the 3-Position: Puckering Potential and Thermodynamic Properties 
Vansteenkiste P.; Van Speybroeck V.; Verniest G.; De Kimpe N.; Waroquier M.
Journal of Physical Chemistry A 2007. 111(14): 2797 - 2803. 
http://dx.doi.org/10.1021/jp068454r

Ab Initio Study of Poly(vinyl chloride) Propagation Kinetics: Head-to-Head versus Head-to-Tail Additions 
Van Cauter K.; Van Speybroeck V.; Waroquier M.
ChemPhysChem 2007. 8(4): 541 - 552. 
http://dx.doi.org/0.1002/cphc.200600659

Global DFT-Based Reactivity Indicators: An Assessment of Theoretical Procedures in Zeolite Catalysis 
Hemelsoet K.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry C 2007. 111(7): 3028 - 3037. 
http://dx.doi.org/10.1021/jp0656227

Ab Initio Study of Free-Radical Polymerization: Defect Structures in Poly(vinyl chloride) 
Van Cauter K.; Van den Bossche B.; Van Speybroeck V.; Waroquier M.
Macromolecules 2007. 40(4): 1321 - 1331. 
http://dx.doi.org/10.1021/ma062174s

Zeolite Shape-Selectivity in the gem-Methylation of Aromatic Hydrocarbons 
Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.
Angewandte Chemie - International Edition 2007. 46(8): 1311 - 1314. 
http://dx.doi.org/10.1002/anie.200604309

Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals 
Pinter B.; De Proft F.; Van Speybroeck V.; Hemelsoet K.; Waroquier M.; Chamorro E.; Veszpremi T.; Geerlings P.
Journal of Organic Chemistry 2007. 72(2): 348 - 356. 
http://dx.doi.org/10.1021/jo0613885

2006

First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method: Application to radicals embedded in a crystalline environment 
Declerck R.; Pauwels E.; Van Speybroeck V.; Waroquier M.
Physical Review B 2006. 74(24): 245103. 
http://dx.doi.org/10.1103/PhysRevB.74.245103

Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons 
Hemelsoet K.; Van Speybroeck V.; Moran D.; Marin G. B.; Radom L.; Waroquier M.
Journal of Physical Chemistry A 2006. 110(50): 13624 - 13631. 
http://dx.doi.org/10.1021/jp065141n

Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization 
Lesthaeghe D.; Delcour G.; Van Speybroeck V.; Marin G. B.; Waroquier M.
Microporous and Mesoporous Materials 2006. 96(1-3): 350 - 356. 
http://dx.doi.org/10.1016/j.micromeso.2006.07.020

Hydrocarbon Bond Dissociation Enthalpies: From Substituted Aromatics to Large Polyaromatics
Van Speybroeck V.; Marin G. B.; Waroquier M.
ChemPhysChem 2006. 7(10): 2205 - 2214. 
http://dx.doi.org/10.1002/cphc.200600161

Reaction of Electrophilic Allyl Halides with Amines: A Reinvestigation 
Mangelinckx S.; Courtheyn D.; Verhe R.; Van Speybroeck V.; Waroquier M.; De Kimpe N.
Synthesis-Stuttgart 2006. (13): 2260 - 2264. 
http://dx.doi.org/10.1055/s-2006-942421

An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene 
Hemelsoet K.; Moran D.; Van Speybroeck V.; Waroquier M.; Radom L.
Journal of Physical Chemistry A 2006. 110(28): 8942 - 8951. 
http://dx.doi.org/10.1021/jp061823z

Unexpected Four-Membered over Six-Membered Ring Formation during the Synthesis of Azaheterocyclic Phosphonates: Experimental and Theoretical Evaluation 
Van Speybroeck V.; Moonen K.; Hemelsoet K.; Stevens C. V.; Waroquier M.
Journal of the American Chemical Society 2006. 128(26): 8468 - 8478. 
http://dx.doi.org/10.1021/ja0584119

Study of Rhamnose Radicals in the Solid State Adopting a Density Functional Theory Cluster Approach 
Pauwels E.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry A 2006. 110(20): 6504 - 6513. 
http://dx.doi.org/10.1021/jp060209k

X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models 
Stevens F.; Vrielinck H.; Van Speybroeck V.; Pauwels E.; Callens F.; Waroquier M.
Journal of Physical Chemistry B 2006. 110(16): 8204 - 8212. 
http://dx.doi.org/10.1021/jp057008l

X- (X = O, S, Se) Ions in Alkali Halide Lattices through Density Functional Calculations. 2. Interstitial Defect Models 
Van Speybroeck V.; Stevens F.; Pauwels E.; Vrielinck H.; Callens F.; Waroquier M.
Journal of Physical Chemistry B 2006. 110(16): 8213 - 8218. 
http://dx.doi.org/10.1021/jp057010c

The Rh–ligand bond: RhX (X = C, N, O, F, P and Cl) molecules 
Stevens F.; Van Speybroeck V.; Carmichael I.; Callens F.; Waroquier M.
Chemical Physics Letters 2006. 421(1-3): 281 - 286.

Regio- and stereospecific ring opening of 1,1-dialkyl-2- (aryloxymethyl)aziridinium salts by bromide
D'Hooghe M.; Van Speybroeck V.; Waroquier M.; De Kimpe N.
Chemical Communications 2006. (14): 1554 - 1556. 
http://dx.doi.org/10.1039/B518298K

First-principles calculation of the EPR g tensor in extended periodic systems 
Declerck R.; Van Speybroeck V.; Waroquier M.
Physical Review B 2006. 73(11): 115113. 
http://dx.doi.org/10.1103/PhysRevB.73.115113

Applicability of the Hindered Rotor Scheme to the Puckering Mode in Four-Membered Rings 
Vansteenkiste P.; Van Speybroeck V.; Verniest G.; De Kimpe N.; Waroquier M.
Journal of Physical Chemistry A 2006. 110(10): 3838 - 3844. 
http://dx.doi.org/10.1021/jp056211d

Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments 
Pauwels E.; Van Speybroeck V.; Waroquier M.
Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy2006. 63(4): 795 - 801. 
http://dx.doi.org/10.1016/j.saa.2005.10.027

Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint 
Hemelsoet K.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.
Chemical Physics Letters 2006. 419(1-3): 10 - 15. 
http://dx.doi.org/10.1016/j.cplett.2005.10.145

An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities 
Vansteenkiste P.; Van Speybroeck V.; Van Neck D.; Waroquier M.
Journal of Chemical Physics 2006. 124(4): 044314. 
http://dx.doi.org/10.1063/1.2161218

Ab Initio Group Contribution Method for Activation Energies of Hydrogen Abstraction Reactions 
Saeys M.; Reyniers M-F.; Van Speybroeck V.; Waroquier M.; Marin G. B.
ChemPhysChem 2006. 7(1): 188 - 199. 
http://dx.doi.org/10.1002/cphc.200500206

Ab Initio Study of Free-Radical Polymerization: Polyethylene Propagation Kinetics
Van Cauter K.; Van Speybroeck V.; Vansteenkiste P.; Reyniers M-F.; Waroquier M.
ChemPhysChem 2006. 7(1): 131 - 140. 
http://dx.doi.org/10.1002/cphc.200500249

What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process? 
Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.
Chemical Physics Letters 2006. 417(4-6): 309 - 315. 
http://dx.doi.org/10.1016/j.cplett.2005.09.136

Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process 
Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.
Angewandte Chemie - International Edition 2006. 45(11): 1714 - 1719. 
http://dx.doi.org/10.1002/anie.200503824

Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols 
Vansteenkiste P.; Verstraelen T.; Van Speybroeck V.; Waroquier M.
Chemical Physics 2006. 107(17): 3139 - 3145. 
http://dx.doi.org/10.1016/j.chemphys.2006.07.006

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 
Vansteenkiste P.; Pauwels E.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry A 2005. 109(42): 9617 - 9626. 
http://dx.doi.org/10.1021/jp051910b

Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals 
Sabbe M.; Saeys M.; Reyniers M-F.; Marin G. B.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry A 2005. 109(33): 7466 - 7480. 
http://dx.doi.org/10.1021/jp050484r

How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions? 
Vansteenkiste P.; Van Speybroeck V.; Pauwels E.; Waroquier M.
Chemical Physics 2005. 314(1-3): 109 - 117. 
http://dx.doi.org/10.1016/j.chemphys.2005.01.029

DFT Investigation of Alkoxide vs Alkylammonium Formation in Amine-Substituted Zeolites 
Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.
Journal of Physical Chemistry B 2005. 109(16): 7952 - 7960. 
http://dx.doi.org/10.1021/jp050032e

Comparative study of kinetics and reactivity indices of free radical polymerization reactions 
Van Cauter K.; Hemelsoet K.; Van Speybroeck V.; Waroquier M.
International Journal of Quantum Chemistry 2005. 102(4): 454 - 460. 
http://dx.doi.org/10.1002/qua.20388

Ab initio EPR study of S and Se defects in alkali halides 
Stevens F.; Vrielinck H.; Callens F.; Pauwels E.; Van Speybroeck V.; Waroquier M.
International Journal of Quantum Chemistry 2005. 102(4): 409 - 414. 
http://dx.doi.org/10.1002/qua.20389

N-Alkenyl-2-aziridinylmethyl Radicals and N-Alkenylaminyl Radicals in Cascade Cyclizations to Pyrrolizidines and Indolizidines 
Van Speybroeck V.; De Kimpe N.; Waroquier M.
Journal of Organic Chemistry 2005. 70(9): 3674 - 3681. 
http://dx.doi.org/10.1021/jo050067a

Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations 
Van Speybroeck V.; Pauwels E.; Stevens F.; Callens F.; Waroquier M.
International Journal of Quantum Chemistry 2005. 101(6): 761 - 769. 
http://dx.doi.org/10.1002/qua.20335

Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes? 
Van Speybroeck V.; Vansteenkiste P.; Van Neck D.; Waroquier M.
Chemical Physics Letters 2005. 402(4-6): 479 - 484. 
http://dx.doi.org/10.1016/j.cplett.2004.12.104

Level of theory study of magnetic resonance parameters of chalcogen XY− (X, Y = O, S and Se) defects in alkali halides 
Stevens F.; Van Speybroeck V.; Pauwels E.; Vrielinck H.; Callens F.; Waroquier M.
Physical Chemistry Chemical Physics 2005. 7(2): 240 - 249. 
http://dx.doi.org/10.1039/B412408A

Ab Initio Study of Free-Radical Polymerizations: Cost-Effective Methods to Determine the Reaction Rates 
Van Speybroeck V.; Van Cauter K.; Coussens B.; Waroquier M.
ChemPhysChem 2005. 6(1): 180 - 189. 
http://dx.doi.org/10.1002/cphc.200400277

2004

Evaluation of Different Model Space Approaches Based on DFT to Examine the EPR Parameters of a Radiation-Induced Radical in Solid-State α-Glycine 
Pauwels E.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry A 2004. 108(51): 11321 - 11332. 
http://dx.doi.org/10.1021/jp049251a

Density functional theory as a tool for the structure determination of radiation-induced bioradicals 
De Proft F.; Pauwels E.; Lahorte P.; Van Speybroeck V.; Waroquier M.; Geerlings P.
Magnetic Resonance in Chemistry 2004. 42(SI): 3 - 19. 
http://dx.doi.org/10.1002/mrc.1444

Reactivity Indices for Radical Reactions Involving Polyaromatics 
Hemelsoet K.; Van Speybroeck V.; Marin G. B.; De Proft F.; Geerlings P.; Waroquier M.
Journal of Physical Chemistry A 2004. 108(35): 7281 - 7290. 
http://dx.doi.org/10.1021/jp048743k

Efficient Use of Bifunctional Acid−Base Properties for Alkylammonium Formation in Amine-Substituted Zeolites 
Lesthaeghe D.; Van Speybroeck V.; Waroquier M.
Journal of the American Chemical Society 2004. 126(30): 9162 - 9163. 
http://dx.doi.org/10.1021/ja048305r

DFT-EPR study of radiation-induced radicals in α-D-glucose 
Pauwels E.; Van Speybroeck V.; Callens F.; Waroquier M.
International Journal of Quantum Chemistry 2004. 99(2): 102 - 108. 
http://dx.doi.org/10.1002/qua.20131

Ab initio group contribution method for activation energies for radical additions
Saeys M.; Reyniers M-F.; Marin G. B.; Van Speybroeck V.; Waroquier M.
AIChE Journal 2004. 50(2): 426 - 444. 
http://dx.doi.org/10.1002/aic.10038

Reactivity and aromaticity of polyaromatics in radical cyclization reactions 
Van Speybroeck V.; Hemelsoet K.; Waroquier M.; Marin G. B.
International Journal of Quantum Chemistry 2004. 96(6): 568 - 576. 
http://dx.doi.org/10.1002/qua.10758

2003

Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions 
Saeys M.; Reyniers M-F.; Marin G. B.; Van Speybroeck V.; Waroquier M.
Journal of Physical Chemistry A 2003. 107(43): 9147 - 9159. 
http://dx.doi.org/10.1021/jp021706d

A recent development in computational chemistry: chemical reactions from first principles molecular dynamics simulations 
Van Speybroeck V.; Meier R. J.
Chemical Society Reviews 2003. 32(3): 151 - 157. 
http://dx.doi.org/10.1039/B210410P

Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations 
Vansteenkiste P.; Van Speybroeck V.; Marin G. B.; Waroquier M.
Journal of Physical Chemistry A 2003. 107(17): 3139 - 3145. 
http://dx.doi.org/10.1021/jp027132u

Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity 
Van Speybroeck V.; Waroquier M.; Martele Y.; Schacht E.
International Journal of Quantum Chemistry 2003. 91(3): 363 - 368. 
http://dx.doi.org/10.1002/qua.10406

Ab initio study on elementary radical reactions in coke formation 
Van Speybroeck V.; Van Neck D.; Waroquier M.; Wauters S.; Saeys M.; Marin G. B.
International Journal of Quantum Chemistry 2003. 91(3): 384 - 388. 
http://dx.doi.org/10.1002/qua.10458

Application of molecular cluster models to study the amino acid L-alpha-alanine and its derived radicals in the crystalline state 
Pauwels E.; Van Speybroeck V.; Waroquier M.
International Journal of Quantum Chemistry 2003. 91(3): 511 - 516. 
http://dx.doi.org/10.1002/qua.10409

2002

Ab Initio Studies of Thermal Syn-Elimination Reactions in Carbonates: Effect of Structure on Reactivity 
Van Speybroeck V.; Martele Y.; Schacht E.; Waroquier M.
Journal of Physical Chemistry A 2002. 106(51): 12370 - 12375. 
http://dx.doi.org/10.1021/jp0259723

Thermodegradable polycarbonates: Effect of substituents on the degradation temperature 
Martele Y.; Van Speybroeck V.; Waroquier M.; Schacht E.
E-Polymers 2002. 

Micropatterning of polyurethanes with lasers 
Martele Y.; Callewaert K.; Swennen I.; Naessens K.; Baets R.; Van Speybroeck V.; Waroquier M.; Van Aert H.; Dierickx P.; Schacht E.
Polymer International 2002. 51(11): 1172 - 1177. 
http://dx.doi.org/10.1002/pi.935

The Kinetics of Cyclization Reactions on Polyaromatics from First Principles 
Van Speybroeck V.; Reyniers M-F.; Marin G. B.; Waroquier M.
ChemPhysChem 2002. 3(10): 863 - 870. 
http://dx.doi.org/10.1002/1439-7641(20021018)3:10<863::AID-CPHC863>3.0…

Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III) 
Van Speybroeck V.; Van Neck D.; Waroquier M.
Journal of Physical Chemistry A 2002. 106(38): 8945-8950. 
http://dx.doi.org/10.1021/jp025836y

2001

Ab Initio and Experimental Study on Thermally Degradable Polycarbonates: The Effect of Substituents on the Reaction Rates 
Van Speybroeck V.; Waroquier M.; Martele Y.; Schacht E.
Journal of the American Chemical Society 2001. 123(43): 10650 - 10657. 
http://dx.doi.org/10.1021/ja004075e

v-representability of one-body density matrices 
Van Neck D.; Waroquier M.; Peirs K.; Van Speybroeck V.
Physical Review A 2001. 64(4): 042512. 
http://dx.doi.org/10.1103/PhysRevA.64.042512

Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants 
Pauwels E.; Van Speybroeck V.; Lahorte P.; Waroquier M.
Journal of Physical Chemistry A 2001. 105(38): 8794 - 8804. 
http://dx.doi.org/10.1021/jp0110657

Ab Initio Study of Radical Reactions: Cyclization Pathways for the Butylbenzene Radical (II) 
Van Speybroeck V.; Borremans Y.; Van Neck D.; Waroquier M.; Wauters S.; Saeys M.; Marin G. B.
Journal of Physical Chemistry A 2001. 105(32): 7713 - 7723. 
http://dx.doi.org/10.1021/jp010992a

2000

Ab initio study of radical addition reactions: Addition of a primary ethylbenzene radical to ethene (I) 
Van Speybroeck V.; Van Neck D.; Waroquier M.; Wauters S.; Saeys M.; Marin G. B.
Journal of Physical Chemistry A 2000. 104(46): 10939 - 10950. 
http://dx.doi.org/10.1021/jp002172o