Sander Vandenhaute

Publications

A1 publications

Published

2026

[A1 Publication] The effect of the A-site cation on the phase transition temperature of metal halide perovskites

Authors

Braeckevelt T.; Vandenhaute S.; Rogge S. M. J.; Hofkens J.; Van Speybroeck V.

Journal of Materials Chemistry A 2026. 14(53): 36767 - 36780. IF: 9.5 63/461 [Q1] (IF & ranking 2024)

https://doi.org/10.1039/d6ta01549b

[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

2025

[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] 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

2023

[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

2022

[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

2021

[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] 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

Other publications

Dissertations [MSc and PhD]

PhD thesis

2025

[PhD Thesis] Accelerating Molecular Simulation Using Machine Learning: From Wave Functions to Thermodynamics

Authors

Vandenhaute S.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

Doctor of Engineering: Physics, 22/01/2025.

Master thesis

2018

[MSc Thesis] Constructing accurate coarse-grained force fields by variational minimization: The subtle balance between accuracy and sparseness

Authors

Vandenhaute S.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

prof. dr. ir. Toon Verstraelen

Master of Science in Engineering Physics, 2018.

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

Invited talks

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

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] 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

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

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

Talks

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

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

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

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

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

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

Posters

2026

[Poster] Direct and rigorous phase stability calculations of solids: a novel NPT thermodynamic integration approach

Authors

De Witte K.; Braeckevelt T.; Bocus M.; Vandenhaute S.; Van Speybroeck V.

MOFSIM2026, Turin, IT, 31/08/2026 - 02/09/2026

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

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] 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] Unraveling the nature of adsorbed isobutene in zeolites with operando simulations at the top of Jacob's ladder

Authors

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

ExxonMobil R&D Days 2024, Machelen, BE, 04/11/2024 - 07/11/2024

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

Office n°

Sander.Vandenhaute@UGent.be

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Sander Vandenhaute

Publications

A1 publications

Published

2026

2025

2024

2023

2022

2021

Other publications

Dissertations [MSc and PhD]

PhD thesis

2025

Master thesis

2018

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

Invited talks

2025

2024

2022

2018

Talks

2025

2024

2023

2022

2019

2018

Posters

2026

2025

2024

Contact information

References