Massimo Bocus

Publications

A1 publications

Published online

[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] ThermoLIB – a Python Library for Constructing and Post-processing Free Energy Surfaces to Extract Thermodynamic and Kinetic properties

Authors

Bocus M.; Vanduyfhuys L.

Journal of Chemical Information and Modeling 2026. IF: 6.4 13/72 [Q1] (IF & ranking 2025)

https://doi.org/10.1021/acs.jcim.6c02199

Published

2026

[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. 267: 336 - 362.

https://doi.org/10.1039/D6FD00001K

[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

2025

[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] 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] 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] 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

2023

[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] 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] 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] 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] 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

2020

[A1 Publication] Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites

Authors

Vercammen J.; Bocus M.; Neale S. E.; Bugaev A.; Tomkins P.; Hajek J.; Van Minnebruggen S.; Soldatov A.; Krajnc A.; Van Speybroeck V.; De Vos D.

Nature Catalysis 2020. 3(12): 1002 - 1009. IF: 41.813 2/162 [Q1]

http://dx.doi.org/10.1038/s41929-020-00533-6

[A1 Publication] Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts

Authors

Lezcano-Gonzalez I.; Campbell E.; Hoffman A. E. J.; Bocus M.; Sazanovich I. V.; Towrie M.; Agote-Aran M.; Gibson E. K.; Greenaway A.; De Wispelaere K.; Van Speybroeck V.; Beale A. M.

Nature Materials 2020. 19(10): 1081 - . IF: 43.841 1/162 [Q1]

http://dx.doi.org/10.1038/s41563-020-0800-y

2019

[A1 Publication] Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations

Authors

Cutini M.; Bocus M.; Ugliengo P.

Journal of Physical Chemistry B 2019.

http://dx.doi.org/10.1021/acs.jpcb.9b05222

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

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

Dissertations [MSc and PhD]

PhD thesis

2023

[PhD Thesis] Towards State-of-the-Art Molecular Simulations for an Accurate Modeling of Intricate Zeolite-Catalyzed Reactions

Authors

Bocus M.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

Doctor of Chemical Engineering, 23/06/2023.

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

Invited talks

2026

[Invited talk] Leveraging machine learning interatomic potentials to compute reaction rate constants from dynamic simulations

Authors

Bocus M.; Van Speybroeck V.

Chemistry through the eyes of AI and ML, Torino, IT, 07/09/2026 - 11/09/2026

[Invited talk] Tutorial: N2 dissociation on the Fe (111) surface

Authors

Bonati L.; Bocus M.; Polino D.

First International School on Computational Catalysis, Modena, IT, 10/06/2026 - 12/06/2026

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

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

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] 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

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] 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

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

Posters

2026

[Poster] Towards a consistent dynamics description of adsorption, diffusion and reactions in nanoporous materials

Authors

Ponnet R.; Bocus M.; Van Speybroeck V.

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

[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

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] 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

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

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] 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] First-principles mechanistic study of alkylphenols dealkylation catalyzed by acidic zeolites

Authors

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

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

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

Office n°

massimo.bocus@ugent.be

+32 (0)9 264 66 41

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Massimo Bocus

Publications

A1 publications

Published online

Published

2026

2025

2023

2022

2020

2019

Other publications

A2 publications

2025

Books [B1/B2/B3]

Book chapter

Dissertations [MSc and PhD]

PhD thesis

2023

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

Invited talks

2026

2025

2024

Talks

2026

2025

2024

2023

2022

2021

2020

Posters

2026

2024

2021

2020

2019

Contact information

References