Veronique Van Speybroeck

Research expertise

Veronique Van Speybroeck is an expert in modeling nanoporous materials for catalysis, adsorption, e.g., zeolites, Metal-Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs); all applications are inspired and performed in close synergy with experimental groups. The research is driven by the ambition to model as close as possible realistic materials/processes. To this end, Van Speybroeck systematically pushed the limits of simulation methods. She is recipient of three ERC grants (ERC StG in 2010 and ERC CoG in 2015, ERC AdG in 2025), which were strong drivers for new method developments in the field of nanoporous materials. With the ERC StG grant, new methods were developed to calculate accurate chemical kinetics for reactions taking place in nanoporous materials. With the ERC CoG grant, Van Speybroeck pioneered the simulation of complex catalytic conversions at operating conditions using enhanced molecular dynamics simulations capturing the full complexity of the free energy surface, as she became strongly convinced that simulations had to account for true operating conditions such as realistic temperatures, pressures, feeds. Currently, she is exploring methods to simulate materials with inclusion of spatial heterogeneities, as the behavior of realistic materials may be strongly affected by crystal size, morphology, and presence of defects. To this end, she is developing Machine Learning Potentials that are parametrized on underlying quantum mechanical data and hold the promise to model systems having length scales up to 50 nm with quantum accuracy.

With the recently granted ERC Advanced grant, she has the ambition to fully unlock the time dimension as a powerful design parameter for next-generation nanoporous materials for catalysis, separation and sensing.

The applications are situated in the field of nanostructured materials for sustainable chemistry, nanosensing and clean energy. Materials and applications encompass zeolites to convert non-fossil-based feedstocks like biomass, C1 molecules to useful building blocks for the chemical industry; stimuli-responsive MOFs that respond upon multiple triggers (mechanical, gas adsorption, and electric fields); metal halide perovskites with an optical function to efficiently utilize solar energy for chemical conversions or energy harvesting.

The research group of Van Speybroeck is embedded within the Center for Molecular Modeling (CMM, https://molmod.ugent.be) of Ghent University, which is a multidisciplinary research center grouping about 50 researchers with molecular modeling interests. The research is performed with a multidisciplinary group of scientists, having backgrounds in physics, chemistry, (bio-)engineering, materials science. Van Speybroeck strongly believes in collaborations among researchers across disciplines and strongly stimulates such open vision as she believes this is key to achieve scientific excellence.

Keywords: nanoporous materials, molecular dynamics, chemical kinetics, heterogenous catalysis, zeolites, Metal-Organic Frameworks, operating conditions

Biography

Veronique Van Speybroeck is full professor at the Ghent University within the Faculty of Engineering and Architecture and head of the Center for Molecular Modeling, since October 2012. She also holds a position as Research Professor at the Ghent University since October 2007. She graduated as engineer in physics at the Ghent University in 1997 and obtained her Ph.D in 2001 on a subject dealing with theoretical simulations of chemical reactions with static and dynamical approaches under the supervision of Prof. M. Waroquier. After her PhD she received a postdoctoral fellowship from the National Fund for Scientific Research Flanders and had the possibility to travel to various foreign institutes for short periods.

She was co-founder in 2000 of the Center for Molecular Modeling (CMM), which is now composed of about 50 researchers and groups researchers from the faculties of Science and Engineering and Architecture with molecular modeling interests. The CMM aims to model molecules, materials and processes at the nanoscale by bringing together physicists, chemists, (bio-)engineers and stimulating collaborations across disciplines. This multidisciplinary collaborative mission is the DNA of the CMM and key to achieve scientific excellence in the field of molecular modeling. Since 2012, she is head of the CMM responsible for daily operation including organizational, logistics and personnel affairs.

Veronique Van Speybroeck has a record of significant contributions in the field of modeling nanoporous materials for catalysis, adsorption, e.g. zeolites, Metal-Organic Frameworks, Covalent Organic Frameworks; all applications are inspired and performed in close synergy with experimental groups. Within the CMM, Van Speybroeck is leading a team consisting of ca 5 postdoctoral researchers, 13 PhD students and 5-10 Master students (on a yearly basis). She is recipient of three ERC grants (ERC StG in 2010 and ERC CoG in 2015, ERC AdG in 2025), which were strong drivers for new method developments in the field of nanoporous materials. She has built a very strong network of international collaborations and served in various institutional and international advisory boards.

In 2012, Van Speybroeck was elected as full member of the Royal (Flemish) Academy for Science and the Arts of Belgium (KVAB, www.kvab.be). Furthermore she participates in various activities to enhance the impact of science on society. From 2012-2017, she was member of the STEM-platform which was installed by the Flemish government to promote Science, Technology, Engineering and Mathematics training and careers.

Awards

2024 - Recipient of the Francqui prize in exact Sciences for groundbreaking contribution to the computer modeling of catalysis (link to Francqui website)

2023 - Recipient of the dr. Karl Wamsler Innovation Award, awarded by the Technical University of Munich and Clariant Specialty Chemicals (link to the Dr. Karl Wamsler Innovation Award website)

2023 - Hassel Lecturer at University of Oslo, Norway - The annual Hassel lectureship serves as a memorial to the accomplishments of prof. Odd Hassel - Norwegian Nobel laureate

2019 - Recipient of the Endowed Albert Moscowitz Memorial Lecture of the University of Minnesota

2018 - Recipient of the Netherlands Center for Multiscale Catalytic Energy Conversion MCEC Lectureship award

2011 - Laureate of the Royal (Flemish) Academy for Science and the Arts of Belgium

Key publications

Van Speybroeck made significant contributions to the field of modeling nanoporous materials for catalysis, adsorption, separations. Some key publications are highlighted below, a full list can be found on the google scholar account.

Operando Modeling of Zeolite Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations. V. Van Speybroeck*, M. Bocus, P. Cnudde, L. Vanduyfhuys, ACS Catalysis, 13(17): 11455–11493, 2023, http://dx.doi.org/10.1021/acscatal.3c01945
Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions. V. Van Speybroeck*, Philosophical Transactions of the Royal Society A, 381(2250), 2023, https://doi.org/10.1098/rsta.2022.0239
Computational modeling of reticular materials: The past, the present, and the future. W. Temmerman, R. Goeminne, K.S. Rawat, V. Van Speybroeck*, Advanced Materials, 37(52): 2412005, 2025, https://doi.org/10.1002/adma.202412005
Ab initio predictions of adsorption in flexible metal–organic frameworks for water harvesting applications. R Goeminne, V. Van Speybroeck*, Journal of the American Chemical Society, 147(4): 3615-3630, 2025, https://doi.org/10.1021/jacs.4c15287
Machine learning potentials for metal-organic frameworks using an incremental learning approach. S. Vandenhaute, M. Cools-Ceuppens, S. DeKeyser, T. Verstraelen, V. Van Speybroeck*, npj Computational Materials, 9(1): 19, 2023, https://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. M. Bocus, R. Goeminne, A. Lamaire, M. Cools-Ceuppens, T. Verstraelen, V. Van Speybroeck*, Nature Communications, 14: 1008, 2023, https://doi.org/10.1038/s41467-023-36666-y
Experimental and theoretical evidence for promotional effect of acid sites on the diffusion of alkenes through small-pore zeolites. P. Cnudde, E. A. Redekop, W. Dai, N.G. Porcaro, M. Waroquier, S. Bordiga, M. Hunger, L. Li, U. Olsbye, V. Van Speybroeck*, Angewandte Chemie int. Ed., 60(18): 10016-10022, 2021, http://dx.doi.org/10.1002/anie.202017025
Light Olefin Diffusion during the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors. P. Cnudde, R. Demuynck, S. Vandenbrande, M. Waroquier, G. Sastre, V. Van Speybroeck*, Journal of the American Chemical Society, 142 (13): 6007-6017, 2020, https://doi.org/10.1021/jacs.9b10249
The Operando Nature of Isobutene Adsorbed in Zeolite H−SSZ−13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy. M. Bocus, S. Vandenhaute, V. Van Speybroeck*, Angewandte Chemie International Edition, 64(1): e202413637, 2025, https://doi.org/10.1002/anie.202413637
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals. L. Vanduyfhuys*, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck*, Nature Communications, 9: 204, 2018, https://doi.org/10.1038/s41467-017-02666-y
Structure-performance descriptors and the role of Lewis acidity in the methanol-to-propylene process. I. Yarulina, K. De Wispelaere, S. Bailleul, J. Goetze, M. Radersma, E. Abou-Hamad, I. Vollmer, M. Goesten, B. Mezari, E.J.M. Hensen, J. Martinez-Espin, M. Morten, S. Mitchell, J. Perze-Ramirez, U. Olsbye, B.M. Weckhuysen,V. Van Speybroeck, F. Kapteijn, J. Gascon*, Nature Chemistry, 10(8): 804, 2018, WoS Highly Cited Paper, https://doi.org/10.1038/s41557-018-0081-0
Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts. I. Lezcano-Gonzalez, E. Campbell, A.E.J. Hoffman, M. Bocus, I.V Sazanovich, M. Towrie, M. Agote-Aran, E.K. Gibson, A. Greenaway, K. De Wispelaere, V. Van Speybroeck,* A.M. Beale,* Nature Materials, 19(10): 1081-1088, 2020, https://doi.org/10.1038/s41563-020-0800-y

Teaching

Lecturer of various Master and Bachelor courses within the Faculties of Engineering and architecture and Sciences: Molecular Structure, Advanced Quantum Mechanics (Kwantummechanica II), Atomic and Molecular Physics, Molecular Modeling of industrial processes.

Editorial Activities

Senior Editor of the Journal of Physical Chemistry C (2021-2025)
Advisory Boards: International Advisory Board of Angewandte Chemie - International Edition, Editorial Advisory Board ChemPhyschem, Reaction Chemistry & Engineering, Editorial Advisory Board ACS Applied Nanomaterials

Quick links

Go to A1 Publications / Invited talks/ Other Publications

Link to the research portal : https://www.researchportal.be/en/researcher/veronique-van-speybroeck

Publications

A1 publications

Published online

[A1 Publication] Impact of artificial intelligence on heterogeneous catalysis: general discussion

Authors

[...]; Van Speybroeck V.

Faraday Discussions 2026. IF: 4.394 72/765 [Q2]

https://doi.org/10.1039/d6fd90023b

[A1 Publication] The catalysed electrophilic aromatic bromination of benzenes: insights from density functional theory and biased molecular dynamics simulations

Authors

Deraet X.; Desmedt E.; Bocus M.; Van Speybroeck V.; De Proft F.

Physical Chemistry Chemical Physics 2026. IF: 2.9 116/185 [Q3] (IF & ranking 2024)

https://doi.org/10.1039/d6cp01998f

[A1 Publication] A consistent dynamics view on nanoporous catalysts in action across length and time scales

Authors

Van Speybroeck V.; Bocus M.; Chen W.; Cnudde P.

Faraday Discussions 2026.

https://doi.org/10.1039/D6FD00001K

Published

2026

[A1 Publication] Computational Screening of Zeolitic Imidazolate Frameworks for Optical Sensing of VOCs via Refractive Index Modulation

Authors

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

[A1 Publication] Fine-Tuning the Pressure Response and Mechanical Properties of Azobenzene‑and Stilbene‑Based Zr‑Metal-Organic Frameworks Through Multivariate Design

Authors

Yeganeh A. D.; Hallweger S. A.; Tittel J.; Temmerman W.; Tokuda S.; Van Speybroeck V.; Ploetz E.; Kieslich G.; Krause S.

ACS Materials Letters 2026. IF: 11.170 42/345 [Q1]

https://doi.org/10.1021/acsmaterialslett.6c00342

[A1 Publication] First-Principles Simulations of Chemical Transformations in Nanoporous Materials and Industrial Catalysts

Authors

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

[A1 Publication] A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids

Authors

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

[A1 Publication] Diamine Grafting of Pyrazole-Based MOF-303 for Diluted-Source CO2 Capture

Authors

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(33): e14197. IF: 12.1 24/239 [Q1] (IF & ranking 2024)

https://doi.org/10.1002/smll.202514197

[A1 Publication] Understanding the entanglement between diffusion and reaction by probing the mobility of ketene in chabazites

Authors

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

[A1 Publication] Best-Practice Reporting for Porous Materials Adsorption Data

Authors

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

[A1 Publication] Design of a Tunable, High-performance Mixed Matrix Membrane Platform for Gas Separations

Authors

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)

[A1 Publication] Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks

Authors

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

[A1 Publication] MIL-91(Al) to Boost Solid–Solid Conversion Reactions in Li-Se Batteries

Authors

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

[A1 Publication] Generating a Stable Higher-Symmetry CsPbI3 Perovskite Phase in Ambient Conditions: Unveiling the Stabilization Mechanism

Authors

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

[A1 Publication] Cluster-Based Machine Learning Potentials to Describe Disordered MetalOrganic Frameworks up to the Mesoscale

Authors

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

[A1 Publication] High-performance hydrophobic MOFs for selective acetone capture under humid conditions

Authors

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

[A1 Publication] Formaldehyde-Mediated Initial Carbon–Carbon Bond Formation in Zeolite-Catalyzed Methanol-to-Hydrocarbon Conversion

Authors

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

[A1 Publication] Totally conjugated and coplanar covalent organic frameworks as photocatalysts for water purification: Reduction of Cr (VI) while oxidizing water borne organic pollutants

Authors

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

[A1 Publication] Direct aminolysis of methyl esters with ammonia in continuous flow through Bayesian optimization

Authors

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

[A1 Publication] Increasing the Phase Stability of CsPbI3 Nanocrystals by Zn2+ and Cd2+ Addition: Synergy of Transmission Electron Microscopy and Molecular Dynamics

Authors

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

[A1 Publication] Computational Modeling of the Mobility, Stability and Al Positioning Ability of Cyclic Cationic Organic Structure-Directing Agents in AEI Zeolite

Authors

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

[A1 Publication] Transforming 2D Imine into 3D Thiazole Covalent Organic Frameworks by Conjugated Connectors: Fully Conjugated Photocatalysts

Authors

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

[A1 Publication] Ab Initio Predictions of Adsorption in Flexible Metal–Organic Frameworks for Water Harvesting Applications

Authors

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

[A1 Publication] Confined hot-pressurized water in Brønsted-acidic beta zeolite speeds up the O-demethylation of guaiacol

Authors

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. IF: 48.3 1/191 [Q1]

https://doi.org/10.1038/s41929-024-01282-6

[A1 Publication] Mesoporous Acridinium-Based Covalent Organic Framework for Long-lived Charge-Separated Exciton Mediated Photocatalytic [4+2] Annulation

Authors

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

[A1 Publication] Computational Modeling of Reticular Materials: The Past, the Present, and the Future

Authors

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

[A1 Publication] The Operando Nature of Isobutene Adsorbed in Zeolite H−SSZ−13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy

Authors

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

[A1 Publication] Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites

Authors

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

[A1 Publication] In-Depth Thermodynamic and Kinetic Analysis of Ethane Diffusion in ZIF-8

Authors

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

[A1 Publication] Investigation of the Octahedral Network Structure in Formamidinium Lead Bromide Nanocrystals by Low-Dose Scanning Transmission Electron Microscopy

Authors

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

[A1 Publication] Turning carbon dioxide into dialkyl carbonates through guanidinium-assisted SN2 ion-pair process

Authors

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

[A1 Publication] Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low pressure regime

Authors

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

[A1 Publication] Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations

Authors

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

[A1 Publication] Unraveling the Mechanisms of Zirconium Metal-Organic Frameworks-Based Mixed-Matrix Membranes Preventing Polysulfide Shuttling

Authors

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

[A1 Publication] High-Throughput Screening of Covalent Organic Frameworks for Carbon Capture Using Machine Learning

Authors

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

[A1 Publication] Computational Protocol for the Spectral Assignment of NMR Resonances in Covalent Organic Frameworks

Authors

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

[A1 Publication] Development of porous organic polymers as metal free photocatalysts for the aromatization of N-heterocycles

Authors

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

[A1 Publication] The application of porous organic polymers as metal free photocatalysts in organic synthesis

Authors

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

[A1 Publication] The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions

Authors

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

[A1 Publication] Following the dynamics of industrial catalysts under operando conditions

Authors

Van Speybroeck V.

PNAS 2024. 121(2): e2319800121. IF: 9.1 14/136 [Q1]

http://dx.doi.org/10.1073/pnas.2319800121

[A1 Publication] OGRe: Optimal grid refinement protocol for accurate free energy surfaces and its application to proton hopping in zeolites and 2D COF stacking

Authors

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]

https://dx.doi.org/10.1021/acs.jctc.3c01028

2023

[A1 Publication] A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials

Authors

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

[A1 Publication] Phosphorous Covalent Triazine Framework based Nanomaterials for the Electrocatalytic Hydrogen Evolution Reaction

Authors

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

[A1 Publication] Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites

Authors

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

[A1 Publication] Super-Oxidizing Covalent Triazine Framework Electrocatalyst for Two-Electron Water Oxidation to H2O2

Authors

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

[A1 Publication] The Electrophilic Aromatic Bromination of Benzenes: Mechanistic and Regioselective Insights from Density Functional Theory

Authors

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

[A1 Publication] On the Prediction of Spectroscopic Fingerprints of Co2+ Complexes Relevant for the ZIF Nucleation Process

Authors

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

[A1 Publication] Operando modeling of zeolite catalyzed reactions using first principle molecular dynamics simulations

Authors

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

[A1 Publication] Engineering of Phenylpyridine- and Bipyridine-Based Covalent Organic Frameworks for Photocatalytic Tandem Aerobic Oxidation/Povarov Cyclization

Authors

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

[A1 Publication] Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework

Authors

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

[A1 Publication] DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials

Authors

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

[A1 Publication] Exploring the Charge Storage Dynamics in Donor–Acceptor Covalent Organic Frameworks Based Supercapacitors by Employing Ionic Liquid Electrolyte

Authors

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

[A1 Publication] Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates

Authors

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

[A1 Publication] The role of phonons in switchable MOFs: a model material perspective

Authors

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

[A1 Publication] Pyrene-Based Covalent Organic Frameworks for Photocatalytic Hydrogen Peroxide Production

Authors

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

[A1 Publication] Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions

Authors

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

[A1 Publication] Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material

Authors

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

[A1 Publication] Understanding the phase transition mechanism in the lead-halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy

Authors

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

[A1 Publication] Microscopic Linker Distribution in Mixed-Linker Zeolitic Imidazolate Frameworks via Computational Raman Spectroscopy: Implications for Gas Separation

Authors

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

[A1 Publication] Analysing the potential of the selective dissolution of elastane from mixed fiber textile waste

Authors

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

[A1 Publication] Simulations in the era of exascale computing

Authors

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

[A1 Publication] ReDD-COFFEE: A ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings

Authors

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

[A1 Publication] Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach

Authors

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

[A1 Publication] Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics

Authors

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

[A1 Publication] Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks

Authors

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

[A1 Publication] Quantum free energy profiles for molecular proton transfers

Authors

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

[A1 Publication] An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films

Authors

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

[A1 Publication] How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite: a combined computational-experimental investigation

Authors

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

[A1 Publication] Influence of the number of ligands and point group on the electronic structure of Co2+ aqua-complexes

Authors

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

[A1 Publication] Truly combining the advantages of polymeric and zeolite membranes for gas separations

Authors

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

[A1 Publication] Materials for a changing planet

Authors

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

[A1 Publication] Linker Engineering of 2D Imine Covalent Organic Frameworks for the Heterogeneous Palladium-Catalyzed Suzuki Coupling Reaction

Authors

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

[A1 Publication] Insights into the mechanism and reactivity of zeolite catalyzed alkylphenol dealkylation

Authors

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

[A1 Publication] Covalent Organic Framework supported Palladium Catalysts

Authors

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

[A1 Publication] Truly combining the advantages of polymeric and zeolite membranes for ultra-high performance gas separations

Authors

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

[A1 Publication] Stable Amorphous Solid Dispersion of Flubendazole with High Drug Loading via Solvent Electrospinning

Authors

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

[A1 Publication] Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials

Authors

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

[A1 Publication] How the Layer Alignment in Two-dimensional Nanoporous Covalent Organic Frameworks Impacts Its Electronic Properties

Authors

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

[A1 Publication] Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions

Authors

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

[A1 Publication] How Reproducible are Surface Areas Calculated from the BET Equation?

Authors

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

[A1 Publication] A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides

Authors

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

[A1 Publication] Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions

Authors

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

[A1 Publication] A comparative theoretical study on the solvent dependency of anthocyanin extraction profiles

Authors

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

[A1 Publication] Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts

Authors

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

[A1 Publication] Elucidation of the pre-nucleation phase directing metal-organic framework formation

Authors

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

[A1 Publication] Synthesis of Nitrile-Functionalized Polydentate N-Heterocycles as Building Blocks for Covalent Triazine Frameworks

Authors

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

[A1 Publication] Unexpected formation of 2,2-dichloro-N-(chloromethyl)acetamides during attempted Staudinger 2,2-dichloro-β-lactam synthesis

Authors

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

[A1 Publication] Porous organic polymers as metal free heterogeneous organocatalysts

Authors

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

[A1 Publication] Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations

Authors

Millan R.; Cnudde P.; Van Speybroeck V.; Boronat M.

JACS Au 2021. 1(10): 1778 - 1787.

http://dx.doi.org/10.1021/jacsau.1c00337

[A1 Publication] Interfacial study of clathrates confined in reversed silica pores

Authors

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

[A1 Publication] Hydrogen Clathrates: Next Generation Hydrogen Storage Materials

Authors

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

[A1 Publication] Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al)

Authors

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

[A1 Publication] Towards modeling spatiotemporal processes in metal–organic frameworks

Authors

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

[A1 Publication] Reductive imino-pinacol coupling reaction of halogenated aromatic imines and iminium ions catalyzed by precious metal catalysts using hydrogen

Authors

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

[A1 Publication] High-rate nanofluidic energy absorption in porous zeolitic frameworks

Authors

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

[A1 Publication] Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development

Authors

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

[A1 Publication] Overview of N-rich antennae investigated in lanthanide-based temperature sensing

Authors

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

[A1 Publication] Texture Formation in Polycrystalline Thin Films of All-Inorganic Lead Halide Perovskite

Authors

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

[A1 Publication] Coordination and activation of nitrous oxide by iron zeolites

Authors

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

[A1 Publication] A comparative study on the photophysical properties of anthocyanins and pyranoanthocyanins

Authors

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

[A1 Publication] Quantifying the likelihood of structural models through a dynamically enhanced powder X‐ray diffraction protocol

Authors

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

[A1 Publication] Experimental and theoretical evidence for promotional effect of acid sites on the diffusion of alkenes through small-pore zeolites

Authors

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

[A1 Publication] Non-food applications of natural dyes extracted from agro-food residues: A critical review

Authors

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

Other publications

A2 publications

2025

[A2 Publication] Molecular basis of activity changes in acid catalysis within nanoconfined water

Authors

Bocus M.; Van Speybroeck V.

Nature Catalysis 2025. 8: 11 - 12.

https://doi.org/10.1038/s41929-025-01296-8

2002

[A2 Publication] Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions

Authors

Van Speybroeck V.; Hemelsoet K.; Waroquier M.; Marin G. B.

Journal of Computational Methods in Sciences and Engineering 2002. 2 (from The Fourth European Conference on Computational Chemistry): 315 - 318.

Books [B1/B2/B3]

Book chapter

[Book chapter] Dynamic evolution of catalytic active sites within zeolite catalysis

Bocus M.; Neale S. E.; Cnudde P.; Van Speybroeck V.

In Comprehensive Inorganic Chemistry III (Third Edition), Elsevier, 2023. 165 - 199. ISBN/ISSN: 978-0-12-823153-1

[Book chapter] Entropy Contributions to Transition State Modeling

De Wispelaere K.; Vanduyfhuys L.; Van Speybroeck V.

In Modelling and Simulation in the Science of Micro- and Meso-Porous Materials, Elsevier, 2017. 189 - 228. ISBN/ISSN: 978-0-12-805057-6

[Book chapter] A Theoretical Toolbox for a Better Catalytic Understanding

Waroquier M.; De Wispelaere K.; Hajek J.; Rogge S. M. J.; Van der Mynsbrugge J.; Van Speybroeck V.

In Nanotechnology in Catalysis: Applications in the Chemical Industry, Energy Development, and Environment Protection, 3 Volumes, Wiley-VCH, 2017. 1055 - 1099. ISBN/ISSN: 978-3-527-33914-3

[Book chapter] Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach

Goossens H.; Hertsen D.; Mollet K.; Catak S.; D'Hooghe M.; De Proft F.; Geerlings P.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

In Structure, Bonding and Reactivity of Heterocyclic Compounds, Springer, 2014. 1 - 34. ISBN/ISSN: 978-3-642-45148-5

Conference proceedings [P1]

2015

[Conference Proceeding] Normal mode analysis of macromolecular systems with the mobile block Hessian method

Authors

Ghysels A.; Van Speybroeck V.; Van Neck D.; Brooks B. R.; Waroquier M.

AIP Conference Proceedings 2015. 1642(2015): 559.

http://dx.doi.org/10.1063/1.4906742

2010

[Conference Proceeding] A coordinative saturated vanadium containing metal organic framework that shows a remarkable catalytic activity

Authors

Leus K.; Muylaert I.; Van Speybroeck V.; Marin G. B.; Van Der Voort P.

Studies in Surface Science and Catalysis 2010.

http://dx.doi.org/10.1016/S0167-2991(10)75053-9

2008

[Conference Proceeding] Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Studies in Surface Science and Catalysis 2008.

http://dx.doi.org/10.1016/S0167-2991(08)80303-5

2007

[Conference Proceeding] Refinement of the supramolecular concept in methanol-to-olefin catalysis

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Studies in Surface Science and Catalysis 2007.

2006

[Conference Proceeding] The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES 2006. 7A-B: p. 576 -+; P1.

Dissertations [MSc and PhD]

PhD thesis

2001

[PhD Thesis] Ab initio and dynamic methods : A useful tool in the study of chemical reactions

Authors

Van Speybroeck V.

Supervisor(s):

prof. dr. Michel Waroquier

PhD, 01/10/2001.

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Honorary lectureship

2026

[Honorary lectureship] Beyond the active site: Toward a Molecular View of Industrial Catalysts in Action Across Space and Time

Authors

Van Speybroeck V.

CRC Symposium "Perspectives of Catalysis Research", Munich, DE, 22/07/2026 - 24/07/2026

2023

[Honorary lectureship] New Frontiers in Modeling Nanoporous Materials for Catalysis, Diffusion and Adsorption

Authors

Van Speybroeck V.

The Dr. Karl Wamsler Innovation Award Symposium 2023 – Advancing Catalysis Science, Garching bei München, DE, 09/11/2023

[Honorary lectureship] From quantum mechanics to machine learning: Bridging length and time scales in modeling nanoporous materials at operating conditions

Authors

Van Speybroeck V.

Hassel Lecture 2023, Oslo, NO, 25/05/2023 - 26/05/2023

[Honorary lectureship] Operando modelling functional nanostructured materials for sustainable chemistry, nanosensing and clean energy

Authors

Van Speybroeck V.

Hassel Lecture 2023, Oslo, NO, 25/05/2023 - 26/05/2023

2019

[Honorary lectureship] Unraveling complex chemical and physical transformations in nanoporous materials at operating conditions

Authors

Van Speybroeck V.

Moscowitz Memorial Lectureship in Chemistry, Minneapolis, US, 05/02/2019

2018

[Honorary lectureship] Modeling nanoporous materials at the nanoscale

Authors

Van Speybroeck V.

MCEC Lectureship at Utrecht University, Utrecht, NL, 05/09/2018 - 06/09/2018

[Honorary lectureship] Modeling complex chemical and physical transformations in nanoporous materials at operating conditions

Authors

Van Speybroeck V.

MCEC Lectureship at Utrecht University, Utrecht, NL, 05/09/2018 - 06/09/2018

[Honorary lectureship] Modeling complex chemical and physical transformations in nanoporous materials at operating conditions

Authors

Van Speybroeck V.

MCEC Lectureship at Twente University, Twente, NL, 11/09/2018

[Honorary lectureship] Modeling complex chemical and physical transformations in nanoporous materials at operating conditions

Authors

Van Speybroeck V.

MCEC Lectureship at Eindhoven University of Technology, Eindhoven, NL, 12/09/2018 - 13/09/2018

[Honorary lectureship] Modeling nanoporous materials at the nanoscale

Authors

Van Speybroeck V.

MCEC Lectureship at Eindhoven University of Technology, Eindhoven, NL, 12/09/2018 - 13/09/2018

Keynotes

2026

[Keynote] Toward Predictive Design of Nanostructured Materials: Bridging atomic-scale precision and experimental reality

Authors

Van Speybroeck V.

TACO Retreat 2026, Rabenstein an der Pielach, AT, 28/09/2026 - 30/09/2026

[Keynote] Following molecules in time when traveling through nanoporous catalysts

Authors

Van Speybroeck V.

20th International Conference on Theoretical Aspects of Catalysis (ICTAC XX), Delft, NL, 06/07/2026 - 10/07/2026

[Keynote] Why Electronic Structure Theory Still Matters in the Age of Machine Learning: Toward Predictive Design of Nanostructured Materials

Authors

Van Speybroeck V.

18th International Congress on Quantum Chemistry (ICQC2026), Berkely, US, 31/05/2026 - 05/06/2026

2025

[Keynote] New frontiers in modeling adsorption in metal-organic frameworks accounting for flexibility and accurate intermolecular interactions

Authors

Van Speybroeck V.; Goeminne R.; Ravichandran S.; Verstraelen T.; Vanduyfhuys L.

EuroMOF2025: 6th European Conference on Metal Organic Frameworks and Porous Polymers, Heraklion, GR, 21/09/2025 - 24/09/2025

[Keynote] Bridging Length and Time Scales in Catalysis for C1 Chemistry: From the Molecule to the Catalyst Particle Level

Authors

Van Speybroeck V.

29th North American Meeting of the North American Catalysis Society (NAM29), Atlanta, US, 08/06/2025 - 13/06/2025

2024

[Keynote] A dynamics view on zeolite catalysis at operating conditions bridging length and time scales

Authors

Van Speybroeck V.

18th International Congress on Catalysis, Lyon, FR, 14/07/2024 - 19/07/2024

2022

[Keynote] Modeling Dynamic Processes in Realistic Nanostructured Materials at Operating Conditions

Authors

Van Speybroeck V.

Annual Meeting of the Quantum and Computational Chemistry Chapter of the Norwegian Chemical Society, Bergen, BE, 28/11/2022 - 29/11/2022

2017

[Keynote] Towards a molecular level understanding of metal-organic frameworks

Authors

Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Keynote] Molecular Modeling in Methanol to Olefins reaction

Authors

Van Speybroeck V.

Europacat 2017, Florence, IT, 27/08/2017 - 31/08/2017

2015

[Keynote] Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

CHITEL2015, Torino, IT, 26/07/2015 - 31/07/2015

Plenary talks

2026

[Plenar] Towards Predictive Design of Nanoporous Materials for emerging technologies: How far can molecular modeling take us?

Authors

Van Speybroeck V.

Porous Materials for a Sustainable Future: A Mediterranean and Middle East Roadmap (Pore2MED), Ayia Napa, CY, 08/11/2026 - 11/11/2026

[Plenar] A molecular view on a successful catalytic trajectory in nanoporous materials bridging length and time scales

Authors

Van Speybroeck V.

Germany German Catalysis Symposium, Weimar, DE, 18/03/2026 - 20/03/2026

2025

[Plenar] New avenues in modelling realistic nanoporous materials at operating conditions

Authors

Van Speybroeck V.

13th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Oslo, NO, 22/06/2025 - 27/06/2025

[Plenar] Multiscale Approaches from Molecular Design to Industrial Application: The Role of Machine Learning in Optimizing Catalytic Processes

Authors

Van Speybroeck V.

Catalysis Connected, Rotterdam, NL, 16/04/2025 - 17/04/2025

2024

[Plenar] Operando modelling of functional nanostructured materials for future technologies

Authors

Van Speybroeck V.

Doctoral Workshop - PhD in Chemistry - Universitat Autònoma de Barcelona (UAB), Barcelona, ES, 10/06/2024

2019

[Plenar] A molecular-level perspective into the properties and dynamic behavior of metal-organic frameworks

Authors

Van Speybroeck V.

EuroMOF2019: 3rd European Conference on Metal Organic Frameworks and Porous Polymers, Paris, FR, 27/10/2019 - 30/10/2019

[Plenar] Unraveling the nature of reactive intermediates and prevailing pathways within zeolite catalysis by first principle molecular modeling

Authors

Van Speybroeck V.

UK Catalysis Hub Spring Conference 2019, Oxford, GB, 02/05/2019 - 03/05/2019

2018

[Plenar] Molecular modeling within zeolite catalysis: The Methanol-to-Olefin process as a case study

Authors

Van Speybroeck V.

NCCC XIX, Noordwijkerhout, NL, 05/03/2018 - 07/03/2018

[Plenar] Molecular modeling within zeolite catalysis: The methanol-to-olefin process as a case study

Authors

Van Speybroeck V.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

Invited talks

2026

[Invited talk] A molecular view on a successful catalytic trajectory in nanoporous materials bridging length and time scales

Authors

Van Speybroeck V.

5th European Symposium on Chemical Bonding (CBOND2026), Brussels, BE, 08/09/2026 - 11/09/2026

[Invited talk] A molecular view on chemical transformations in nanoporous materials and industrial catalysts

Authors

Van Speybroeck V.

Catalysis and Conversion group at the University of Wageningen, Wageningen, NL, 22/06/2026

[Invited talk] Machine Learning Potentials for reaction rates and free energy profiles in heterogeneous catalysis

Authors

Van Speybroeck V.

CECAM workshop - Machine learned interatomic potentials for chemical reactivity, Paris, FR, 15/06/2026 - 18/06/2026

[Invited talk] Modeling Nanoporous materials for emerging applications at the crossroads of machine learning, quantum mechanics and statistical physics

Authors

Van Speybroeck V.

Modeling Nanoporous materials for emerging applications at the crossroads of machine learning, quantum mechanics and statistical physics, Leuven, BE, 06/05/2026

[Invited talk] A consistent dynamics view on nanoporous catalysts in action across length and time scales.

Authors

Van Speybroeck V.

Bridging the gap from surface science to heterogeneous catalysis Faraday Discussion, London, GB, 20/04/2026 - 22/04/2026

[Invited talk] New frontiers in modelling nanoporous materials for catalysis, diffusion and adsorption by integrating machine learning in the molecular modelling workflow

Authors

Van Speybroeck V.

Berkely at The Bakar Institute of Digital Materials for the Planet (BIDMaP), Berkely, US, 26/02/2026

[Invited talk] Challenging problems in modeling nanoporous materials for emerging technologies

Authors

Van Speybroeck V.

Microsoft Quantum, Seattle, US, 24/02/2026

2025

[Invited talk] Pushing the limits of computational chemistry: the phase diagram of water

Authors

Bocus M.; Braeckevelt T.; Dobbelaere P.; Maet A.; Temmerman W.; Vandenhaute S.; Vanlommel S.; Vekeman J.; Van Speybroeck V.

EuroHPC User Days 2025, Copenhagen, DK, 30/09/2025 - 01/10/2025

[Invited talk] Nanostructured materials for future technologies

Authors

Van Speybroeck V.

Quetelet colleges, Ghent, BE, 25/11/2025

[Invited talk] Nanogestructureerde materialen als sleutel voor toekomstige technologieën

Authors

Van Speybroeck V.

Wetenschappelijke nascholing, Ghent, BE, 04/11/2025

[Invited talk] Pushing the boundaries of simulations to model nanoporous materials for emerging technologies: How to bridge length and time scales while keeping quantum accuracy?

Authors

Van Speybroeck V.

Online seminar at Microsoft Quantum, Santa Barbara, US, 30/10/2025

[Invited talk] New frontiers in modeling nanoporous materials and their applications at the crossroads of quantum mechanics, statistical physics and machine learning

Authors

Van Speybroeck V.

Van Marum Colloquia, Leiden, NL, 04/09/2025 - 04/09/2025

[Invited talk] Operando modeling of nanoporous materials at the crossroads of quantum mechanics, statistical physics and machine learning

Authors

Van Speybroeck V.

Psi-k conference 2025, Lausanne, CH, 25/08/2025 - 28/08/2025

[Invited talk] New avenues in modeling nanoporous materials and their applications at crossroads of quantum mechanics, statistical physics and machine learning

Authors

Van Speybroeck V.

Solvay Colloquia, Brussels, BE, 12/05/2025

[Invited talk] New avenues in modelling zeolite catalysis at operating conditions bridging length and time scales

Authors

Van Speybroeck V.

ITQ Severo Ochoa Lecture, Valencia, ES, 08/05/2025

[Invited talk] Nanogestructureerde materialen als sleutel voor toekomstige technologieën

Authors

Van Speybroeck V.

Minisymposium: "Het verleden ontcijferen, de toekomst zien", Algemene vergadering, Koninklijke Vlaamse Academie van Belgie voor wetenschappen en kunsten, Brussels, BE, 22/04/2025

[Invited talk] Nanostructured materials for future technologies

Authors

Van Speybroeck V.

Quetelet colleges, Ghent, BE, 01/04/2025

[Invited talk] Machine Learning potentials for modeling realistic nanostructured materials and their applications

Authors

Van Speybroeck V.

Meeting on Psiflow ML Potentials for Perovskites, Eindhoven, NL, 27/01/2025

[Invited talk] A dynamics view on zeolite catalysis at operating conditions bridging length and time scales

Authors

Van Speybroeck V.

The 11th UK Catalysis Conference, Loughborough, GB, 08/01/2025 - 10/01/2025

2024

[Invited talk] New avenues in modeling nanoporous materials and their applications at crossroads of quantum mechanics, statistical physics and machine learning

Authors

Van Speybroeck V.

Seminar at iit Atomistic Simulations, Genova, IT, 21/11/2024

[Invited talk] Challenges and opportunities in modeling functional nanostructured materials for future technologies

Authors

Van Speybroeck V.

ISCC Day, Utrecht, NL, 15/11/2024

[Invited talk] Modeling functional nanostructured materials for future technologies at the intersection of quantum mechanics, statistical physics and machine learning

Authors

Van Speybroeck V.

Vereniging voor Natuurkundigen (VVN), Ghent University, Ghent, BE, 07/11/2024

[Invited talk] Machine learning potentials to bridge the gap between theory and experiments in zeolite catalysis

Authors

Bocus M.; Vandenhaute S.; Van Speybroeck V.

NanoInnovation 2024, Rome, IT, 09/09/2024 - 13/09/2024

[Invited talk] Machine Learning Potentials for nanostructured materials and their applications

Authors

Van Speybroeck V.

A Time Warp in Digital Chemical Discoveries, Leiden, NL, 02/09/2024 - 06/09/2024

[Invited talk] Accurate rare events sampling with fine-tuned graph neural networks

Authors

Bocus M.; Vandenhaute S.; Van Speybroeck V.

A Time Warp in Digital Chemical Discoveries, Leiden, NL, 02/09/2024 - 06/09/2024

[Invited talk] New Frontiers in Modeling Complex Catalytic Cycles at Operating Conditions Bridging Length and Time Scales

Authors

Van Speybroeck V.

ICIQ Seminar Programme, Tarragona, ES, 19/04/2024

[Invited talk] From quantum mechanics to machine learning : Bridging length and time scales in modeling nanoporous materials at operating conditions

Authors

Van Speybroeck V.

Seminar Trinity College Dublin, Dublin, IE, 15/03/2024

2023

[Invited talk] Challenges in modelling realistic metal-organic frameworks at operating conditions

Authors

Van Speybroeck V.

Nobel Symposium NS193: Metal-organic frameworks – Fundamental science enabling transformative materials, Karlskoga, SE, 19/09/2023 - 22/09/2023

[Invited talk] Operando modelling of functional nanostructured materials for future technologies

Authors

Van Speybroeck V.

One-day symposium - sorption, transport and catalysis in metal-organic frameworks, Uppsala, SE, 18/09/2023

[Invited talk] Resolving Complex Catalytic Cycles with Modeling Techniques Bridging Length and Time Scales

Authors

Van Speybroeck V.

GRC Nanoporous Materials and Their Applications: Expanding the Horizons of Porous Materials Design and Applications, Andover, NH 03216, US, 06/08/2023 - 11/08/2023

[Invited talk] On the challenges of simulating accurate adsorption properties and their data management

Authors

Van Speybroeck V.; Vanduyfhuys L.

“Digital Adsorption Data Space” - A IUPAC Task Force Symposium, 30/05/2023

[Invited talk] Resolving complex catalytic cycles with modeling techniques bridging length and time scales

Authors

Van Speybroeck V.

Solvay Workshop - New ways to do chemistry "Emerging technologies for synthetic methodology", Brussels, BE, 24/04/2023 - 26/04/2023

[Invited talk] Challenges in modeling spatiotemporal phenomena in metal-organic frameworks

Authors

Van Speybroeck V.

Dynamic Materials, Crystals and Phenomena Conference (DynaMIC23), Fribourg, CH, 22/03/2023 - 24/03/2023

[Invited talk] Operando modeling of realistic functional nanoporous materials for sustainable chemistry, nanosensing and clean energy

Authors

Van Speybroeck V.

Colloquium at l’école nationale supérieure de chimie de Paris - PSL, Paris, FR, 08/02/2023

2022

[Invited talk] Towards modeling spatiotemporal processes in metal-organic frameworks

Authors

Van Speybroeck V.; Vandenhaute S.

MOF2022: 8th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Dresden, DE, 04/09/2022 - 07/09/2022

[Invited talk] Modelling realistic nanoporous materials at operating conditions

Authors

Van Speybroeck V.

5th Annual UKPorMat Conference, Glasgow, GB, 13/06/2022 - 14/06/2022

[Invited talk] A molecular modeling perspective on the C1 chemistry for light olefin and aromatics formation over zeolites

Authors

Van Speybroeck V.

NordCO2 monthly seminars - June 2022, Oslo (Online lecture), NO, 02/06/2022

[Invited talk] Modelling realistic nanoporous materials at operating conditions

Authors

Van Speybroeck V.

Scientific meeting - Supercomputer modelling of advanced materials, London, GB, 06/06/2022 - 07/06/2022

[Invited talk] Computationally understanding and designing functional materials for energy applications: From nanoscale to realistic mesoscale models

Authors

Rogge S. M. J.; Van Speybroeck V.

CChESMate 1st Meeting: Climate Change and Energy Solutions through Materials Science, Villeneuve d'Ascq, FR, 28/04/2022 - 29/04/2022

[Invited talk] Round-table discussion on the impact of crystal size and morphology on framework materials

Authors

Van Speybroeck V.; Schmid R.; Kitagawa S.; Fairen-Jimenez D.; Wuttke S.

Online Symposium The Influence of Crystal Size & Morphology on Framework Materials, 10/02/2022

2021

[Invited talk] Operando modeling of realistic functional nanoporous materials

Authors

Van Speybroeck V.

IMX Seminar Series - Operando modeling of realistic functional nanoporous materials, Lausanne, CH, 27/09/2021 - 27/09/2021

[Invited talk] Operando modeling of realistic functional nanoporous materials

Authors

Van Speybroeck V.

ISIS Conference, Strasbourg, FR, 13/09/2021

[Invited talk] Towards modeling spatiotemporal processes within nanoporous materials

Authors

Van Speybroeck V.

FEZA 2021 - 8th Conference of the Federation of European Zeolite Associations, St Andrews (online), GB, 05/07/2021 - 09/07/2021

[Invited talk] Operando modeling of zeolite catalyzed processes using first principle molecular dynamics approaches

Authors

Van Speybroeck V.

ICTAC2021 - International Conference on Theoretical Aspects of Catalysis, Lyon (online), FR, 14/06/2021 - 30/06/2021

[Invited talk] How the nature, transport and reactivity of confined hydrocarbons affects the lifetime and selectivity of methanol conversion catalysts

Authors

Van Speybroeck V.

ACS Spring 2021, Washington (Live Speaker Presentation), US, 05/04/2021 - 30/04/2021

2020

[Invited talk] 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

Authors

Van Speybroeck V.

Cooperative phenomena in framework materials: Faraday Discussion, Cambridge, GB, 13/10/2020 - 16/10/2020

2019

[Invited talk] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

FlexMOF Symposium 2019, Dresden, DE, 03/12/2019 - 05/12/2019

[Invited talk] Molecular modeling at the Center for Molecular Modeling

Authors

Van Speybroeck V.

DSM, Heerlen, NL, 29/11/2019

[Invited talk] Molecular modeling at operating conditions within zeolite catalysis

Authors

Van Speybroeck V.

State Key Laboratory of Coal Conversion (SKLCC), Taiyuan Shi, CN, 19/11/2019

[Invited talk] Molecular modeling at operating conditions within zeolite catalysis

Authors

Van Speybroeck V.

Nankai University, Nankai Qu, CN, 22/11/2019

[Invited talk] Operando modelling of the dynamic behaviour of Metal Organic Frameworks

Authors

Van Speybroeck V.

A Nature Conference: Physical Properties of Metal-Organic Frameworks, Nankai Qu, CN, 19/11/2019 - 21/11/2019

[Invited talk] Towards a molecular level understanding of metal-organic frameworks

Authors

Van Speybroeck V.

Technical University Dresden, Dresden, DE, 12/11/2019

[Invited talk] Solvay conference in Chemistry : Operando modeling of functional nanoporous materials

Authors

Van Speybroeck V.

25th Solvay Conference on Chemistry - Computational Modeling: From Chemistry to Materials to Biology, Brussels, BE, 16/10/2019 - 19/10/2019

[Invited talk] Molecular modeling at operating conditions for zeolite catalyzed hydrocarbon conversions

Authors

Van Speybroeck V.

2019 IUPAC World Chemistry Congress, Paris, FR, 09/07/2019

2018

[Invited talk] Modeling complex chemical and physical transformations in nanoporous materials at operating conditions

Authors

Van Speybroeck V.

Northwestern University, Center for Catalysis and Surfance Science, Evanston, US, 05/11/2018

[Invited talk] Molecular modeling within zeolite catalysis: Examples from the Methanol-to-Olefin process and olefin cracking

Authors

Van Speybroeck V.

UOP, Des Plaines, US, 07/11/2018

[Invited talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; De Vos A.; Hendrickx K.; Lejaeghere K.; Maurin G.; Vandenbrande S.; Vandenhaute S.; Van Der Voort P.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

CECAM workshop: Multi-scale modelling of flexible and disordered porous materials, Paris, FR, 11/06/2018 - 13/06/2018

[Invited talk] First principle MD simulations for complex chemical transformations in nanoporous materials

Authors

Van Speybroeck V.

Symposium: Chemical Bonding in the 21st Century - A one day symposium in honor of Professor Roald Hoffmann, Brussels, BE, 28/05/2018

2016

[Invited talk] First priniciples simulations of complex catalytic transformations in nanoporous materials

Authors

Van Speybroeck V.

UK Catalysis Hub Winter Conference at Harwell Campus, London, GB, 06/12/2016 - 07/12/2016

[Invited talk] Density-functional theory and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Van Speybroeck V.; Vanduyfhuys L.; Verstraelen T.; the Delta collaboration; Cottenier S.

EMN Meeting 2016 on Computation and Theory, Las Vegas, US, 10/10/2016 - 14/10/2016

[Invited talk] Orthogonal band gap engineering of UiO-66 frameworks through active control of defects

Authors

Lejaeghere K.; De Vos A.; Hendrickx K.; Rogge S. M. J.; Van Der Voort P.; Van Speybroeck V.

EMN Meeting 2016 on Active Matter, Las Vegas, US, 10/10/2016 - 14/10/2016

[Invited talk] First principle modeling of catalysis and materials at the nanoscale

Authors

Van Speybroeck V.

Chemical Research in Flanders Symposium, Blankenberge, BE, 24/10/2016 - 26/10/2016

[Invited talk] First principle modeling of complex chemical transformations in zeolites and metal-organic frameworks

Authors

Van Speybroeck V.

French Conference on Catalysis (FCCat1), Frejus, FR, 23/05/2016 - 27/05/2016

[Invited talk] Quality Control: Has Your DFT Code Been Δ-approved?

Authors

Lejaeghere K.; Van Speybroeck V.; Poelmans W.; Cottenier S.

2016 TMS Annual Meeting & Exhibition, Nashville, US, 14/02/2016 - 18/02/2016

2015

[Invited talk] First-Principle Modeling of Chemical and Physical Transformations in Complex Molecular Environments

Authors

Van Speybroeck V.

3rd meeting on Challenges in Computational Homogeneous Catalysis, Stockholm, SE, 03/09/2015 - 04/09/2015

[Invited talk] Can catalysts be designed using theory?

Authors

Van Speybroeck V.

Satellite Meeting “Catalysis making the world a better place”, Buckinghamshire, GB, 10/06/2015 - 11/06/2015

[Invited talk] Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD)

Authors

Joos L.; Lejaeghere K.; Huck J.; Van Speybroeck V.; Smit B.

Visit group of Prof. Geoffroy Hautier, Louvain-la-Neuve, BE, 23/06/2015

[Invited talk] DFT and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Vanduyfhuys L.; Van Speybroeck V.; Cottenier S.

Abidev2015, Liège, BE, 28/04/2015 - 30/04/2015

[Invited talk] Exploring new frontiers in modeling complex chemical transformations in nanoporous materials

Authors

Van Speybroeck V.

IPAM workshop: Machine Learning for Many-Particle Systems, Los Angeles, US, 23/02/2015 - 27/02/2015

[Invited talk] Exploring new frontiers in modeling complex chemical transformations in nanoporous materials

Authors

Van Speybroeck V.

UC Berkeley, Berkeley, US, 26/02/2015

2014

[Invited talk] Three years of computer experiments about Po and LBE: what did we learn?

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Van Speybroeck V.; Cottenier S.

SEARCH/MAXIMA 2014 International Workshop, Karlsruhe, DE, 03/10/2014

[Invited talk] Critical analysis of liquid structure models

Authors

Van Houteghem M.; Ghysels A.; Verstraelen T.; Poelmans W.; Waroquier M.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Invited talk] Towards simulations of complex chemical conversions in zeolites

Authors

Van Speybroeck V.; De Wispelaere K.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Invited talk] Het belang van moleculaire modellering bij het ontwerp van chemische processen en nanoporeuze materialen

Authors

Van Speybroeck V.

Lezing binnen de klasse Natuurwetenschappen van de KVAB ter gelegenheid van inaugeratie als nieuw lid van de academie, Brussels, BE, 07/09/2014

[Invited talk] Ab initio modeling for the design of TCO’s: structural properties

Authors

Rijpstra K.; Lejaeghere K.; Waroquier M.; Van Speybroeck V.; Cottenier S.

The future of transparent conducting oxides, Hasselt, BE, 26/08/2014

[Invited talk] Model guided design of nanomaterials for catalysis and adsorption

Authors

Van Speybroeck V.

5th International conference on advanced nanomaterials, Aveiro, PT, 02/07/2014 - 04/07/2014

[Invited talk] Polonium in Accelerator Driven Systems: computer experiments meet lab experiments

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Waroquier M.; Van Speybroeck V.; Cottenier S.

PSI-seminar, Villigen, CH, 09/05/2014

[Invited talk] Towards applications of Metal-organic Frameworks through model-guided design

Authors

Van Speybroeck V.

Invited talk at Ruhr-Universität Bochum, Bochum, DE, 21/02/2014

[Invited talk] DFT vs. reality: the error budget

Authors

Cottenier S.; Lejaeghere K.; Jaeken J.; Van Speybroeck V.

International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne, CH, 09/01/2014 - 11/01/2014

[Invited talk] The value of HPC for Molecular Modeling applications

Authors

Van Speybroeck V.

VSC Users Day, Brussels, BE, 16/01/2014

[Invited talk] How to validate pseudopotentials? Methods of comparison

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?', Paris, FR, 28/01/2014 - 29/01/2014

[Invited talk] The Delta parameter: which precision has a meaning on physical results?

Authors

Cottenier S.; Lejaeghere K.; Van Speybroeck V.

CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?', Paris, FR, 28/01/2014 - 29/01/2014

2013

[Invited talk] Extended Hirshfeld: robust charges & accurate ESPs

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Research visit at the group of Guillaume Maurin, Montpellier, FR, 01/10/2013 - 03/11/2013

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Research visit at the group of Guillaume Maurin, Montpellier, FR, 01/10/2013 - 03/11/2013

[Invited talk] First principle chemical kinetics of reactions in gas phase, solution and nanoporous materials

Authors

Van Speybroeck V.

School on Atomistic Simulation Techniques, Antwerp, BE, 23/09/2013 - 24/09/2013

[Invited talk] The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy

Authors

Lejaeghere K.; Van Speybroeck V.; Van Oost G.; Cottenier S.

NIST Workshop on Atomistic Simulations for Industrial Needs, Gaithersburg, US, 13/08/2013 - 14/08/2013

[Invited talk] Inverse Materials Design for Tungsten Alloys

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

International Workshop on High-throughput Materials Development, Ghent, BE, 11/06/2013 - 12/06/2013

[Invited talk] The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics

Authors

De Wispelaere K.; Hemelsoet K.; Moors S. L.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

4th Annual Global Congress of Catalysis (GCC-2013), Dalian Shi, CN, 29/06/2013 - 01/07/2013

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Visit to the group of Konstantin Smirnov, Lille, FR, 18/01/2013

2012

[Invited talk] Finding candidate materials for the first wall of fusion reactors by an inverse strategy

Authors

Lejaeghere K.; Cottenier S.; Waroquier M.; Van Speybroeck V.

MRS Fall Meeting, Boston, US, 25/11/2012 - 30/11/2012

[Invited talk] Error bars for solid-state density-functional theory predictions

Authors

Lejaeghere K.; Van Oost G.; Van Speybroeck V.; Cottenier S.

17th ETSF Workshop on Electronic Excitations, Coimbra, PT, 02/10/2012 - 05/10/2012

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Visit Martin Müser, Jülich, DE, 29/10/2012 - 30/10/2012

[Invited talk] Model-guided design of Metal-organic Frameworks

Authors

Van Speybroeck V.

Invited talk at Universiteit van Amsterdam, Amsterdam, NL, 26/09/2012

[Invited talk] Model-guided design of Metal-organic Frameworks

Authors

Van Speybroeck V.

Invited seminar at van 't Hoff Institute for Molecular Sciences - University of Amsterdam, Amsterdam, NL, 26/09/2012

[Invited talk] Error bars on DFT predictions: sense or nonsense?

Authors

Lejaeghere K.; Van Oost G.; Van Speybroeck V.; Cottenier S.

19th wien2k Workshop, Shinjuku, JP, 03/09/2012 - 07/09/2012

[Invited talk] The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy

Authors

Lejaeghere K.; Van Speybroeck V.; Van Oost G.; Cottenier S.

CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives, Lausanne, CH, 05/09/2012 - 07/09/2012

[Invited talk] First principle chemical kinetics in zeolites: The MTO process as a case study

Authors

Van Speybroeck V.

Technische Universität Munchen (J. Lercher group), München, DE, 10/01/2012

2011

[Invited talk] Computational materials design for electricity generation in the 22nd century

Authors

Cottenier S.; Lejaeghere K.; Van Speybroeck V.

4th Workshop on novel methods for electronic structure calculations, and 1st southamerican congress on materials, La Plata, AR, 02/11/2011 - 04/11/2011

[Invited talk] First principle kinetic studies of zeolite catalyzed reactions

Authors

Van Speybroeck V.

Department of Chemistry, University of Oslo, Oslo, NO, 14/02/2011 - 16/02/2011

2010

[Invited talk] Materials modeling at the nanoscale

Authors

Van Speybroeck V.

Invited talk at Umicore 2010, Olen, BE, 02/11/2010

Talks

2026

[Talk] Dynamically correct reaction rates in heterogeneous catalysis

Authors

Bocus M.; Baldauf L.; van Erp T. S.; Van Speybroeck V.

20th International Conference on Theoretical Aspects of Catalysis (ICTAC XX), Delft, NL, 06/07/2026 - 10/07/2026

[Talk] Active sites in MAPO-18 zeotypes for CO2 hydrogenation: an NMR study

Authors

Temmerman W.; Vanlommel S.; Nuno Almeida J.; Chung S.; Coudercy C.; Arstad B.; Ruiz Martinez J.; Olsbye U.; Van Speybroeck V.

NCCC XXVII, Noordwijkerhout, NL, 02/03/2026 - 04/03/2026

[Talk] Dynamically correct reaction rate constants in heterogeneous catalysis

Authors

Bocus M.; Baldauf L.; van Erp T. S.; Van Speybroeck V.

NCCC XXVII, Noordwijkerhout, NL, 02/03/2026 - 04/03/2026

2025

[Talk] Quantitatively predicting the adsorption isotherm of water in H-ZSM-5 using reactive machine learning potentials

Authors

Bocus M.; Goeminne R.; Vandenhaute S.; Van Speybroeck V.

21st International Zeolite Conference (IZC), Dalian Shi, CN, 14/07/2025 - 18/07/2025

[Talk] Negative thermal expansion of a mixed-linker Zr-MOF system

Authors

Temmerman W.; Dobbelaere P.; Gjorgjevikj K.; Krause S.; Van Speybroeck V.

EuroMOF2025: 6th European Conference on Metal Organic Frameworks and Porous Polymers, Heraklion, GR, 21/09/2025 - 24/09/2025

[Talk] Machine Learning Assisted Decoding of Light Olefin Transport in Cage-Based Zeolites

Authors

Cnudde P.; Millan R.; Boronat M.; Van Speybroeck V.

21st International Zeolite Conference (IZC), Dalian Shi, CN, 14/07/2025 - 18/07/2025

2024

[Talk] Modeling light olefin diffusion pathways in H-CHA during MTO conversion

Authors

Cnudde P.; Van Speybroeck V.

DZA Day, Leuven, BE, 04/11/2024

[Talk] Learned rare events sampling at the top of Jacob's ladder

Authors

Bocus M.; Vandenhaute S.; Van Speybroeck V.

Advances in catalytic reactivity simulations under operando conditions, CECAM flagship workshop, Varigotti, IT, 07/10/2024 - 09/10/2024

[Talk] Challenges in simulating aluminosilicate zeolites and connecting NMR theory to experiment

Authors

Vanlommel S.; Breynaert E.; Radhakrishnan S.; Nair V.C.; Van Speybroeck V.

SMARTER8, Aveiro, PT, 22/09/2024 - 25/09/2024

[Talk] DFT-Quality Adsorption Simulations in Rigid and Flexible Metal–Organic Frameworks Enabled by Machine Learning Potentials

Authors

Goeminne R.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

2023

[Talk] Nuclear quantum effects in proton transfer reactions

Authors

Lamaire A.; Bocus M.; Goeminne R.; Vandenhaute S.; Cools-Ceuppens M.; Verstraelen T.; Van Speybroeck V.

Quantum2 on machine learning enhanced sampling, Lausanne, CH, 29/11/2023 - 01/12/2023

[Talk] Machine Learning Potentials for Accurate Simulations of Zeolite-Catalyzed Reactions

Authors

Bocus M.; Vandenhaute S.; Van Speybroeck V.

XLIX Congress of the Physical Chemistry Division of the Società Chimica Italiana, Torino, IT, 04/09/2023 - 07/09/2023

[Talk] Tracking light olefin diffusion in zeolite MFI via machine learning techniques

Authors

Cnudde P.; Redekop E. A.; Olsbye U.; Van Speybroeck V.

FEZA 2023 - 9th Conference of the Federation of the European Zeolite Associations, Portorož-Portorose, SI, 02/07/2023 - 06/07/2023

2022

[Talk] Instilling flexibility in rigid MOFs through strain engineering: A case study on crumple zones to relieve stress in UiO-66

Authors

Rogge S. M. J.; Borgmans S.; Van Speybroeck V.

MOF2022: 8th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Dresden, DE, 04/09/2022 - 07/09/2022

[Talk] Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phonon properties

Authors

Hoffman A. E. J.; Wieme J.; Senkovska I.; Krylov A.; Kaskel S.; Van Speybroeck V.

MOF2022: 8th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Dresden, DE, 04/09/2022 - 07/09/2022

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

Authors

Braeckevelt T.; Goeminne R.; Vandenhaute S.; Borgmans S.; Verstraelen T.; Steele J. A.; Roeffaers M.; Hofkens J.; Rogge S. M. J.; Van Speybroeck V.

19th International Conference on Density Functional Theory and its Applications (DFT2022), Brussels, BE, 28/08/2022 - 02/09/2022

[Talk] To Hop or not to Hop? How Acid Sites Can Alter Light Olefin Diffusion in Zeolites during the MTO Process

Authors

Cnudde P.; Redekop E. A.; Olsbye U.; Van Speybroeck V.

20th International Zeolite Conference (IZC2022), Valencia, ES, 03/07/2022 - 08/07/2022

[Talk] Theoretical study of alkene diffusion through different small-pore zeolites

Authors

Ferri P.; Cnudde P.; Boronat M.; Van Speybroeck V.

ICTAC 2022, Lyon, FR, 13/06/2022 - 17/06/2022

[Talk] Towards a realistic modeling of complex zeolite-catalyzed reactions: the case of guaiacol demethylation

Authors

Bocus M.; Van den Broeck E.; Bal M.; Wu X.; Bomon J.; Vanduyfhuys L.; Maes B. U. W.; Sels B. F.; Van Speybroeck V.

ICTAC 2022, Lyon, FR, 13/06/2022 - 17/06/2022

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

Authors

Bocus M.; Goeminne R.; Lamaire A.; Cools-Ceuppens M.; Verstraelen T.; Van Speybroeck V.

NCCC XXIII, Noordwijkerhout, NL, 09/05/2022 - 11/05/2022

[Talk] Diffusion in the MTO process: The specific role of acid sites on the transport of light olefins

Authors

Cnudde P.; Redekop E. A.; Dai W.; Olsbye U.; Van Speybroeck V.

NCCC XXIII, Noordwijkerhout, NL, 09/05/2022 - 11/05/2022

2021

[Talk] Harder, better, faster, stronger: Designing hydrophobic cage-type materials as efficient high-rate shock absorbers

Authors

Rogge S. M. J.; Sun Y.; Lamaire A.; Vandenbrande S.; Wieme J.; Siviour C. R.; Tan J.-C.; Van Speybroeck V.

EuroMOF2021: 4th European Conference on Metal Organic Frameworks and Porous Polymers, Kraków, PL, 13/09/2021 - 15/09/2021

[Talk] Unraveling surface interactions between clathrates and hydrophobic surfaces

Authors

Mileo P. M.; Rogge S. M. J.; Van Speybroeck V.

EUROMAT2021, Graz, AT, 12/09/2021 - 16/09/2021

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

Authors

Borgmans S.; Rogge S. M. J.; De Vos J.; Stevens C. V.; Van Der Voort P.; Van Speybroeck V.

EURMOF2021-YIS, Kraków, PL, 10/09/2021

[Talk] How Acidity Influences Light Olefin Diffusion in H-SAPO-34 Zeolites

Authors

Cnudde P.; Redekop E. A.; Waroquier M.; Dai W.; Olsbye U.; Van Speybroeck V.

FEZA 2021 - 8th Conference of the Federation of European Zeolite Associations, St Andrews (online), GB, 05/07/2021 - 09/07/2021

[Talk] Zeolite-catalyzed benzene ethylation: New mechanistic insights from an old-school reaction class

Authors

Bocus M.; De Bruecker L.; Vanduyfhuys L.; Van Speybroeck V.

ACS Spring 2021, Washington (Live Speaker Presentation), US, 05/04/2021 - 30/04/2021

[Talk] Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites

Authors

Hoffman A. E. J.; Lezcano-Gonzalez I.; Campbell E.; Bocus M.; Sazanovich I. V.; Towrie M.; Beale A. M.; Van Speybroeck V.

NCCC XXII, Noordwijkerhout, NL, 01/03/2021

2020

[Talk] Theoretical insights into mechanism and reactivity of zeolite-catalyzed alkylphenols dealkylation

Authors

Bocus M.; Liao Y.; Sels B. F.; Van Speybroeck V.

NCCC XXI, Noordwijkerhout, NL, 02/03/2020 - 04/03/2020

2019

[Talk] Transformation of aromatic biorefinery products into building blocks for fine chemicals

Authors

Bomon J.; Blondiaux E.; Van den Broeck E.; Mampuys P.; Van Speybroeck V.; Sels B. F.; Maes B. U. W.

23rd Merck Organic Chemistry Symposium, Blankenberge, BE, 05/12/2019 - 06/12/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

Hybrid Materials Group, Cambridge, GB, 21/08/2019

[Talk] The crucial role of carbocations in zeolite catalyzed alkene cracking

Authors

Cnudde P.; Waroquier M.; Van Speybroeck V.

14th European Congress on Catalysis (EuropaCat 2019), Aachen, DE, 18/08/2019 - 23/08/2019

[Talk] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

MMC, Oxford, GB, 06/08/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

The Grey Group , Cambridge, GB, 20/08/2019

[Talk] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

UK Porous Materials Conference 2019, Cardiff, GB, 01/07/2019 - 02/07/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

The Goodwin Group, Oxford, GB, 22/07/2019

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

Authors

Phan K. T.; Van den Broeck E.; Van Speybroeck V.; De Clerck K.; Raes K.; De Meester S.

23rd Green Chemistry & Engineering conference (GCE) ; 9th International conference on Green and Sustainable Chemistry (GSC), Reston, US, 11/06/2019 - 13/06/2019

[Talk] Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vandenhaute S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

MMC, Oxford, GB, 04/06/2019

[Talk] ZIF-8 as a high-impact shock absorber? Unraveling the anomalous high-rate water intrusion in ZIF-8 by simulation and experiment

Authors

Rogge S. M. J.; Sun Y.; Lamaire A.; Vandenbrande S.; Wieme J.; Tan J.-C.; Van Speybroeck V.

MMC, Oxford, GB, 18/06/2019

[Talk] Octene cracking in acid zeolite catalysts: Insights from molecular simulations

Authors

Cnudde P.; Van Speybroeck V.

NCCC XX, Noordwijkerhout, NL, 04/03/2019 - 06/03/2019

2018

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

Authors

Wieme J.; Lejaeghere K.; Vanduyfhuys L.; Demuynck R.; Rogge S. M. J.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018

[Talk] Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vandenhaute S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018

[Talk] First-principles insight into Heterogeneous Photocatalysis at photoactive Ru-complexes on Covalent Triazine Frameworks

Authors

De Vos A.; Lejaeghere K.; Muniz-Miranda F.; Van Der Voort P.; Van Speybroeck V.

MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018

[Talk] Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy

Authors

Lejaeghere K.; Wieme J.; Kresse G.; Van Speybroeck V.

COMDI 2018, Lausanne, CH, 10/09/2018 - 12/09/2018

[Talk] Modeling Zeolite Catalysis at Operating Conditions by Combining Advanced Molecular Dynamics and Microkinetic Modeling

Authors

De Wispelaere K.; Bligaard T.; Van Speybroeck V.

International Symposium on Zeolites and Microporous Crystals (ZMPC) 2018, Yokohama, JP, 05/08/2018 - 09/08/2018

[Talk] Variational Hirshfeld Partitioning & Weak Interactions

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

visit Fredy Manbey, School of Chemistry, University of Bristol, UK, Bristol, GB, 16/05/2018 - 17/05/2018

[Talk] Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks

Authors

Wieme J.; Caratelli C.; Demuynck R.; De Vos A.; Hajek J.; Hoffman A. E. J.; Lamaire A.; Lejaeghere K.; Rogge S. M. J.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Congrès français des MOFs, Paris, FR, 16/05/2018 - 17/05/2018

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

Authors

Phan K. T.; Van Speybroeck V.; Raes K.; De Meester S.

14th International conference on Renewable Resources and Biorefineries (RRB-14), Ghent, BE, 30/05/2018 - 01/06/2018

[Talk] Intermolecular interactions with coarse-grained electron densities

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel, Basel, CH, 03/04/2018 - 05/04/2018

[Talk] Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy

Authors

Lejaeghere K.; Wieme J.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Kresse G.; Van Speybroeck V.

From Electrons to Phase Transitions, Vienna, AT, 04/04/2018 - 06/04/2018

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

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Waroquier M.; Maurin G.; Van Speybroeck V.

docMOF Symposium, Raitenhaslach, DE, 29/04/2018 - 02/05/2018

[Talk] From electron densities to inter-molecular force fields

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

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

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

2017

[Talk] Non-covalent force field expressed in terms of spherical density functons

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group, Berlin, DE, 13/12/2017 - 15/12/2017

[Talk] Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals

Authors

Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Vandenbrande S.; Maurin G.; Waroquier M.; Van Speybroeck V.

EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017

[Talk] A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks

Authors

Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature

Authors

Hajek J.; De Wispelaere K.; Demuynck R.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Impact of the mechanical pressure under various conditions on the flexibility of various metal-organic frameworks

Authors

Yot P. G.; Ramaswamy P.; Wieme J.; Vanduyfhuys L.; Serre C.; Van Speybroeck V.; Maurin G.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

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

Authors

Wieme J.; Vanduyfhuys L.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

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

Authors

De Vos A.; Hendrickx K.; Van Der Voort P.; Van Speybroeck V.; Lejaeghere K.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

Thermodynamics 2017, Edinburgh, GB, 05/09/2017 - 08/09/2017

[Talk] Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study

Authors

Bailleul S.; De Wispelaere K.; Demuynck R.; Van Speybroeck V.

Europacat 2017, Florence, IT, 27/08/2017 - 31/08/2017

[Talk] First principle study of active sites on UiO-66 for Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano F. G.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

Europacat 2017, Florence, IT, 27/08/2017 - 31/08/2017

[Talk] Analyzing the stability and reactivity of carbenium ion intermediates in H-ZSM-5 catalyzed octene cracking

Authors

Cnudde P.; De Wispelaere K.; Waroquier M.; Van der Mynsbrugge J.; Van Speybroeck V.

Europacat 2017, Florence, IT, 27/08/2017 - 31/08/2017

[Talk] The extraordinary amphoteric nature of defective UiO-66 in catalytic reactions

Authors

Hajek J.; Bueken B.; Waroquier M.; Van Speybroeck V.

Europacat 2017, Florence, IT, 27/08/2017 - 31/08/2017

[Talk] On the Formation and Special Role of Formaldehyde in the Conversion of Methanol into Hydrocarbons

Authors

De Wispelaere K.; Martínez-Espín J. S.; Svelle S.; Beato P.; Olsbye U.; Van Speybroeck V.

25th North American Meeting of the Catalysis Society (NAM25), Denver, US, 04/06/2017 - 09/06/2017

[Talk] Benzene co-reaction with methanol and dimethyl ether over zeolitic catalysts

Authors

Martínez-Espín J. S.; De Wispelaere K.; Westgård Erichsen M.; Svelle S.; Janssens T. V.; Van Speybroeck V.; Beato P.; Olsbye U.

25th North American Meeting of the Catalysis Society (NAM25), Denver, US, 04/06/2017 - 09/06/2017

[Talk] Entropy sampling for zeolite-catalyzed reactions at operating conditions

Authors

De Wispelaere K.; Bligaard T.; Nørskov J. K.; Van Speybroeck V.

253rd American Chemical Society Meeting, San Francisco, US, 02/04/2017 - 07/04/2017

[Talk] Exploring the nature and reactivity of alkene cracking intermediates in H-ZSM-5 with molecular simulations

Authors

Cnudde P.; De Wispelaere K.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

NCCC XVIII, Noordwijkerhout, NL, 06/03/2017 - 08/03/2017

[Talk] First principle characterization of active sites on UiO-66 and their role in the catalysis of Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano F. G.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

NCCC XVIII, Noordwijkerhout, NL, 06/03/2017 - 08/03/2017

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

Authors

Clerick S.; Hendrickx K.; De Canck E.; Van Speybroeck V.; Van Der Voort P.

Multifunctional, Hybrid and Nanomaterials, 5th International conference, Lisbon, PT, 06/03/2017 - 10/03/2017

[Talk] Active sites engineering in UiO-66 and their application in catalysis

Authors

Hajek J.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.

NCCC XVIII, Noordwijkerhout, NL, 06/03/2017 - 08/03/2017

[Talk] Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics

Authors

Wieme J.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Research stay @ COSMO-EPFL, Lausanne, CH, 07/02/2017

2016

[Talk] Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Wieme J.; Ghysels A.; Verstraelen T.; Maurin G.; Schmid R.; Waroquier M.; Van Speybroeck V.

DAMP, Montpellier, FR, 17/11/2016

[Talk] A theoretical study of reactive intermediates in H-ZSM-5 catalyzed alkene cracking

Authors

Cnudde P.; De Wispelaere K.; Van der Mynsbrugge J.; Hajek J.; Waroquier M.; Van Speybroeck V.

Chemical Research in Flanders Symposium, Blankenberge, BE, 24/10/2016 - 26/10/2016

[Talk] Nature of active sites on UiO-66 and UiO-66-NH2 in the catalysis of Fischer esterification

Authors

Caratelli C.; Hajek J.; Cirujano G.; Corma A.; Waroquier M.; Llabres i Xamena F. X.; Van Speybroeck V.

Chemical Research in Flanders Symposium, Blankenberge, BE, 24/10/2016 - 26/10/2016

[Talk] Density-functional theory and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Van Speybroeck V.; Vanduyfhuys L.; Verstraelen T.; Cottenier S.

ICAMM 2016, Rennes, FR, 05/09/2016 - 07/09/2016

[Talk] Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials

Authors

Demuynck R.; Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Van Speybroeck V.

From molecular trajectories to reaction coordinates, Lorentz Center, Leiden, NL, 29/08/2016 - 02/09/2016

[Talk] Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks

Authors

Hendrickx K.; De Vos A.; Hemelsoet K.; Van Der Voort P.; Van Speybroeck V.

MOF2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, US, 11/09/2016 - 15/09/2016

[Talk] Generation of active sites for catalysis in UiO-66 studied by a complementary set of static and dynamic simulations

Authors

Hajek J.; De Wispelaere K.; De Vos A.; Waroquier M.; De Vos D.; Van Speybroeck V.

Annual IAP Meeting IAP-PAI P7/05, Liège, BE, 12/09/2016

[Talk] On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5

Authors

Hajek J.; Van der Mynsbrugge J.; De Wispelaere K.; Cnudde P.; Waroquier M.; Van Speybroeck V.

252nd American Chemical Society (ACS) National Meeting, Philadelphia, US, 21/08/2016 - 25/08/2016

[Talk] Exploring the nature of active sites for catalysis in UiO-66

Authors

Hajek J.; De Wispelaere K.; Waroquier M.; Van Speybroeck V.

252nd American Chemical Society (ACS) National Meeting, Philadelphia, US, 21/08/2016 - 25/08/2016

[Talk] The CROP reaction of 2-oxazolines in silico

Authors

Hertsen D.; Goossens H.; Hoogenboom R.; Van Speybroeck V.; Catak S.

Macro 2016, Istanbul, TR, 17/07/2016 - 21/07/2016

[Talk] Constructing complete non-covalent force fields based on ab initio monomer densities

Authors

Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

TSRC Workshop: “Many-Body Interactions: From Quantum Mechanics to Force Fields”, Telluride, US, 12/07/2016 - 16/07/2016

[Talk] Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

DAMP, Montpellier, FR, 18/07/2016

[Talk] Orthogonal band gap engineering in Zr based MOFs

Authors

De Vos A.; Hendrickx K.; Rogge S. M. J.; Lejaeghere K.; Van Speybroeck V.

IAP-WP2 meeting, Zwijnaarde, BE, 17/06/2016

[Talk] Unraveling the nature of reactive intermediates in H-MFI catalyzed pentene cracking using molecular dynamics simulations

Authors

Cnudde P.; De Wispelaere K.; Hajek J.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

18th International Zeolite Conference (IZC18), Rio de Janeiro, BR, 19/06/2016 - 24/06/2016

[Talk] Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals

Authors

Sluydts M.; De Nolf K.; Van Speybroeck V.; Cottenier S.; Hens Z.

EMRS Spring Meeting 2016, Lille, FR, 02/05/2016 - 06/05/2016

[Talk] Constructing complete non-covalent force fields based on ab initio monomer densities

Authors

Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future, Brussels, BE, 05/04/2016 - 08/04/2016

[Talk] Towards molecular control of zeolite-catalyzed reactions by advanced molecular simulations mimicking operating conditions

Authors

De Wispelaere K.; Bailleul S.; Van Speybroeck V.

IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”, Ghent, BE, 01/03/2016

[Talk] Force fields derived from electronic structure computations

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”, Ghent, BE, 01/03/2016

[Talk] Advanced molecular simulations of elementary steps in zeolite catalysis

Authors

De Wispelaere K.; Bailleul S.; Van Speybroeck V.

NCCC XVII, Noordwijkerhout, NL, 07/03/2016 - 09/03/2016

[Talk] Advanced molecular simulations of elementary steps in zeolite catalysis under reaction conditions

Authors

De Wispelaere K.; Bailleul S.; Van Speybroeck V.

ACS' 251st National Meeting & Exposition, San Diego, US, 13/03/2016 - 17/03/2016

[Talk] Ab initio molecular dynamics study on the role of water in the side-chain mechanism during methanol conversion in H-SAPO-34

Authors

Bailleul S.; De Wispelaere K.; Van Speybroeck V.

NCCC XVII, Noordwijkerhout, NL, 07/03/2016 - 09/03/2016

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

Authors

De Wispelaere K.; Van Speybroeck V.

ACS' 251st National Meeting & Exposition, San Diego, US, 13/03/2016 - 17/03/2016

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

Authors

Bueken B.; Vermoortele F.; Reinsch H.; Cliffe M.; Wharmby M.; Tsou C.; Vanpoucke D. E. P.; Ameloot R.; Van Speybroeck V.; Goodwin A. L.; Taulelle F.; Mayer J.; De Vos D.

ACS' 251st National Meeting & Exposition, San Diego, US, 13/03/2016 - 17/03/2016

[Talk] Ligand Addition Energy and the Stoichiometry of Colloidal Nanocrystals

Authors

De Nolf K.; Sluydts M.; Van Speybroeck V.; Cottenier S.; Hens Z.

2019 MRS (Materials Research Society) Spring Meeting & Exhibit, Phoenix, US, 28/03/2016 - 02/04/2016

[Talk] Metal-organic frameworks under pressure: A thermodynamic exploration

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

MolSim 2016: Understanding Molecular Simulations, Amsterdam, NL, 08/01/2016

2015

[Talk] Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

Chemical Physics Symposium, Waterloo, CA, 06/11/2015 - 08/11/2015

[Talk] Tuning Vacancy Trapping by Impurities in Si and Ge by High-Throughput Selection

Authors

Sluydts M.; Pieters M.; Vanhellemont J.; Van Speybroeck V.; Cottenier S.

8th International Workshop on Modeling in Crystal Growth (IWMCG-8), Spa, BE, 15/11/2015 - 18/11/2015

Posters

2025

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

Authors

Chen W.; Cnudde P.; Van Speybroeck V.

FEARS 2025, Ghent, BE, 13/10/2025

[Poster] DFT+TN: A new method to accurately model complex materials from first principles

Authors

Ganne S.; Vrancken D.; Verraes D.; Braeckevelt T.; Devos L.; Vanderstraeten L.; Haegeman J.; Van Speybroeck V.

FEARS 2025, Ghent, BE, 13/10/2025

[Poster] First-Principles Evidence for Strongly Correlated Superconductivity Driven by Structural Variations in La3Ni2O7

Authors

Verraes D.; Braeckevelt T.; Bultinck N.; Van Speybroeck V.

International Conference on Strongly Correlated Quantum Materials (ICSCQM), Hvar, HR, 12/10/2025 - 17/10/2025

[Poster] Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks

Authors

Vrancken D.; Ganne S.; Verraes D.; Braeckevelt T.; Devos L.; Vanderstraeten L.; Haegeman J.; Van Speybroeck V.

International Conference on Strongly Correlated Quantum Materials (ICSCQM), Hvar, HR, 12/10/2025 - 17/10/2025

[Poster] High-performance hydrophobic MOFs for selective acetone capture under humid conditions

Authors

Grigoletto S.; Vanduyfhuys L.; Van Speybroeck V.; Maurin G.

EuroMOF2025: 6th European Conference on Metal Organic Frameworks and Porous Polymers, Heraklion, GR, 21/09/2025 - 24/09/2025

[Poster] Negative thermal expansion of a mixed-linker Zr-MOF system

Authors

Temmerman W.; Dobbelaere P.; Gjorgjevikj K.; Krause S.; Van Speybroeck V.

Young Scientist Symposium EUROMOF , Heraklion, GR, 20/09/2025 - 21/09/2025

[Poster] Computational Screening of ZIFs for optical sensing of VOCs via Refractive Index Modulation

Authors

Ghosh A.; Maurin G.; Van Speybroeck V.; Vanduyfhuys L.

EuroMOF2025: 6th European Conference on Metal Organic Frameworks and Porous Polymers, Heraklion, GR, 21/09/2025 - 24/09/2025

[Poster] Cluster-based learning to describe disordered metal-organic frameworks at the mesoscale

Authors

Dobbelaere P.; Vandenhaute S.; Van Speybroeck V.

EuroMOF2025: 6th European Conference on Metal Organic Frameworks and Porous Polymers, Heraklion, GR, 21/09/2025 - 24/09/2025

[Poster] Deriving Effective Hamiltonians for Strongly Correlated Materials: A Systematic Schrieffer-Wolff Approach

Authors

Ganne S.; Vrancken D.; Verraes D.; Bultinck N.; Van Speybroeck V.

CTEST 2025, Copenhagen, DK, 18/06/2025 - 21/06/2025

[Poster] Evidence for Strongly Correlated Superconductivity in La3Ni2O7 from First Principles

Authors

Verraes D.; Braeckevelt T.; Bultinck N.; Van Speybroeck V.

Role of Topology, Dimensionality and Correlations in Unconventional Superconductivity, Les Diablerets, CH, 04/05/2025 - 09/05/2025

[Poster] • The role of extra-framework Mg species in MgAPO-18 for the valorisation of CO2

Authors

Temmerman W.; Olsbye U.; Bordiga S.; Van Speybroeck V.

NCCC XXVI, Noordwijkerhout, NL, 10/03/2025 - 12/03/2025

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

Authors

Schmidt B.; Vanduyfhuys L.; Van Speybroeck V.

NCCC XXVI, Noordwijkerhout, NL, 10/03/2025 - 12/03/2025

2024

[Poster] Unraveling the nature of adsorbed isobutene in H-SSZ-13 with operando simulations at the top of Jacob’s ladder

Authors

Bocus M.; Vandenhaute S.; Van Speybroeck V.

18th International Congress on Catalysis, Lyon, FR, 14/07/2024 - 19/07/2024

[Poster] A new route of the first carbon-carbon bond formation in methanol to olefins: Beyond the methane-formaldehyde mechanism

Authors

Chen W.; Van Speybroeck V.

18th International Congress on Catalysis, Lyon, FR, 14/07/2024 - 19/07/2024

[Poster] Cluster-based learning for disordered metal-organicframeworks at the mesoscale

Authors

Dobbelaere P.; Vandenhaute S.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

[Poster] How the Layer Alignment in 2D COF Impacts Its Electronic Properties: Unraveling its Significance in Water Splitting

Authors

Rawat K. S.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

[Poster] Dielectric Characterization of Metal-Organic Frameworks and Zeolites for Efficient VOC Sensing: A Theoretical Study on Optical Properties

Authors

Ghosh A.; Vanduyfhuys L.; Maurin G.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

[Poster] Fragment-Based Exploration of Dielectric properties of Metal-Organic Frameworks for VOC Sensing

Authors

Ghosh A.; Vanduyfhuys L.; Maurin G.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

[Poster] Going beyond a pure force field approach to predict adsorption properties in MOFs in the low pressure regime with quantum accuracy

Authors

Ravichandran S.; Goeminne R.; Vanduyfhuys L.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

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

Authors

De Vos J.; Ravichandran S.; Borgmans S.; Vanduyfhuys L.; Van Der Voort P.; Rogge S. M. J.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

2023

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

Authors

Ravichandran S.; Vanduyfhuys L.; Van Speybroeck V.

FEARS 2023, Ghent, BE, 26/10/2023

[Poster] Light olefin diffusion in ZIF-8: A balance between enthalpy and entropy

Authors

Schmidt B.; Vanduyfhuys L.; Van Speybroeck V.

Granada Conference Center 2023, Granada, ES, 24/09/2023 - 27/09/2023

[Poster] Characterizing the effect of hydration on nuclear magnetic resonance properties in zeolites

Authors

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.

SMARTER7, Leuven, BE, 18/09/2023 - 20/09/2023

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

Authors

Ravichandran S.; Vanduyfhuys L.; Van Speybroeck V.

EuroMOF2023: 5th European Conference on Metal Organic Frameworks and Porous Polymers, Granada, ES, 24/09/2023 - 27/09/2023

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

Authors

Schmidt B.; Vanduyfhuys L.; Van Speybroeck V.

Chimie ParisTech, Paris, FR, 23/05/2023 - 24/05/2023

2022

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

Authors

Schmidt B.; Vanduyfhuys L.; Van Speybroeck V.

FEARS 2022, Ghent, BE, 28/10/2022

[Poster] Computational Study of the Electronic Structure of Co2+ Aqua-Complexes

Authors

De Bruecker L.; Van Speybroeck V.

19th International Conference on Density Functional Theory and its Applications (DFT2022), Brussels, BE, 28/08/2022 - 02/09/2022

[Poster] Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks

Authors

Borgmans S.; Rogge S. M. J.; Van Speybroeck V.

WATOC 2020, Vancouver, CA, 03/07/2022 - 08/07/2022

[Poster] Instilling flexibility in rigid MOFs through strain field engineering: A case study on crumple zones to relieve stress in UiO-66

Authors

Rogge S. M. J.; Borgmans S.; Van Speybroeck V.

Molecular Simulation 2022: Present, Past and Future, Erice, IT, 25/06/2022 - 29/06/2022

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

Authors

Ravichandran S.; Vanduyfhuys L.; Van Speybroeck V.

2022 French MOFs, COFs and Porous Polymers conference, Montpellier, FR, 08/06/2022 - 09/06/2022

[Poster] Computationally modelling hydrogen storage and transport in methane clathrates

Authors

Lamaire A.; Rogge S. M. J.; Mileo P. M.; Houlleberghs M.; Breynaert E.; Martens J. A.; Van Speybroeck V.

Hydrogen Research Event, Antwerp, BE, 12/05/2022 - 12/05/2022

2021

[Poster] Rationalizing the structural organisation of nanoconfined water by tuning the pore architecture of metal-organic frameworks

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; Van Speybroeck V.

EuroMOF2021: 4th European Conference on Metal Organic Frameworks and Porous Polymers, Kraków, PL, 13/09/2021 - 15/09/2021

[Poster] Tuning terahertz vibrations to control flexibility in soft porous crystals

Authors

Hoffman A. E. J.; Wieme J.; Senkovska I.; Krylov A.; Rogge S. M. J.; Kaskel S.; Van Speybroeck V.

EuroMOF2021: 4th European Conference on Metal Organic Frameworks and Porous Polymers, Kraków, PL, 13/09/2021 - 15/09/2021

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

Authors

Borgmans S.; Rogge S. M. J.; De Vos J.; Stevens C. V.; Van Der Voort P.; Van Speybroeck V.

EuroMOF2021: 4th European Conference on Metal Organic Frameworks and Porous Polymers, Kraków, PL, 13/09/2021 - 15/09/2021

[Poster] Characterizing the effect of hydration on nuclear magnetic resonance properties in zeolites

Authors

Vanlommel S.; Hoffman A. E. J.; Smet S.; Radhakrishnan S.; Nair V.C.; Martens J. A.; Breynaert E.; Van Speybroeck V.

Water in Zeolites Workshop, Liblice Castle, CZ, 19/09/2021 - 22/09/2021

[Poster] Mechanistic Insights on the Water-Zeolite Synergy in the Conversion of Biomass-Derived Guaiacol

Authors

Bocus M.; Van den Broeck E.; Bal M.; Wu X.; Vanduyfhuys L.; Maes B. U. W.; Sels B. F.; Van Speybroeck V.

Water in Zeolites Workshop, Liblice Castle, CZ, 19/09/2021 - 22/09/2021

[Poster] Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites

Authors

Hoffman A. E. J.; Lezcano-Gonzalez I.; Campbell E.; Bocus M.; Sazanovich I. V.; Towrie M.; Beale A. M.; Van Speybroeck V.

FEZA 2021 - 8th Conference of the Federation of European Zeolite Associations, St Andrews (online), GB, 05/07/2021 - 09/07/2021

[Poster] Characterizing the effect of hydration on nuclear magnetic resonance properties in zeolites

Authors

Vanlommel S.; Hoffman A. E. J.; Smet S.; Radhakrishnan S.; Nair V.C.; Martens J. A.; Breynaert E.; Van Speybroeck V.

FEZA 2021 - 8th Conference of the Federation of European Zeolite Associations, St Andrews (online), GB, 05/07/2021 - 09/07/2021

[Poster] Computational investigation into the nuclear magnetic resonance properties of zeolite ferrierite

Authors

Vanlommel S.; Hoffman A. E. J.; Van Speybroeck V.

MolSim 2021, 04/01/2021 - 15/01/2021

2020

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

Authors

Borgmans S.; Rogge S. M. J.; Van Speybroeck V.

Cooperative phenomena in framework materials: Faraday Discussion, Cambridge, GB, 13/10/2020 - 16/10/2020

[Poster] Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains

Authors

Braeckevelt T.; Steele J. A.; Lejaeghere K.; Rogge S. M. J.; Roeffaers M.; Hofkens J.; Van Speybroeck V.

MolSim 2020, Amsterdam, NL, 06/01/2020 - 17/01/2020

[Poster] Construction of a Ready-to-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks

Authors

De Vos J.; Borgmans S.; Rogge S. M. J.; Demuynck R.; Van Der Voort P.; Van Speybroeck V.

MolSim 2020, Amsterdam, NL, 06/01/2020 - 17/01/2020

[Poster] Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins

Authors

Bocus M.; Hajek J.; Liao Y.; Sels B. F.; Van Speybroeck V.

MolSim 2020, Amsterdam, NL, 06/01/2020 - 17/01/2020

2019

[Poster] Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility

Authors

Hoffman A. E. J.; Wieme J.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.

FlexMOF Symposium 2019, Dresden, DE, 03/12/2019 - 05/12/2019

[Poster] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft-Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

EuroMOF2019: 3rd European Conference on Metal Organic Frameworks and Porous Polymers, Paris, FR, 27/10/2019 - 30/10/2019

[Poster] Structural organisation of water in zirconium-based metal-organic frameworks

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; Van Speybroeck V.

EuroMOF2019: 3rd European Conference on Metal Organic Frameworks and Porous Polymers, Paris, FR, 27/10/2019 - 30/10/2019

[Poster] Manipulation of interlayer interactions in 2D covalent organic frameworks towards increased crystallinity

Authors

Borgmans S.; Rogge S. M. J.; Vanduyfhuys L.; Demuynck R.; Van Speybroeck V.

EuroMOF2019: 3rd European Conference on Metal Organic Frameworks and Porous Polymers, Paris, FR, 27/10/2019 - 30/10/2019

[Poster] Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility

Authors

Hoffman A. E. J.; Wieme J.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.

EuroMOF2019: 3rd European Conference on Metal Organic Frameworks and Porous Polymers, Paris, FR, 27/10/2019 - 30/10/2019

[Poster] Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains

Authors

Braeckevelt T.; Steele J. A.; Lejaeghere K.; Rogge S. M. J.; Roeffaers M. B. J.; Hofkens J.; Van Speybroeck V.

5th International Conference on Perovskite Solar Cells and Optoelectronics (PSCO19), Lausanne, CH, 30/09/2019 - 02/10/2019

[Poster] Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins

Authors

Bocus M.; Hajek J.; Liao Y.; Sels B. F.; Van Speybroeck V.

14th European Congress on Catalysis (EuropaCat 2019), Aachen, DE, 18/08/2019 - 23/08/2019

[Poster] Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains

Authors

Braeckevelt T.; Steele J. A.; Lejaeghere K.; Rogge S. M. J.; Roeffaers M. B. J.; Hofkens J.; Van Speybroeck V.

ICAMM2019, Rennes, FR, 01/07/2019 - 03/07/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

ML4MS 2019, Helsinki, FI, 06/05/2019 - 10/05/2019

[Poster] Structural organisation of water in zirconium-based metal-organic frameworks

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; Van Speybroeck V.