Massimo Bocus

Postdoc (EA17)
massimo.bocus@ugent.be
+32 (0)9 264 66 41
​​​​​Tech Lane Ghent Science Park, Campus Ardoyen
Technologiepark 46, 9052 Zwijnaarde, Belgium
Office n°019

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A1 Publications

Published

2023

Operando modeling of zeolite catalyzed reactions using first principle molecular dynamics simulations , V. Van Speybroeck, M. Bocus, P. Cnudde, L. Vanduyfhuys , ACS Catalysis , 13, 17, 11455-11493 , 2023 , IF: 12.9 , 22/161 [Q1]
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 , IF: 17.694 , 6/74 [Q1]
Quantum free energy profiles for molecular proton transfers , A. Lamaire, M. Cools-Ceuppens, M. Bocus, T. Verstraelen, V. Van Speybroeck , Journal of Chemical Theory and Computation , 19, 1, 18–24 , 2023 , IF: 6.578 , 7/36 [Q1]

2022

Insights into the mechanism and reactivity of zeolite catalyzed alkylphenol dealkylation , M. Bocus, V. Van Speybroeck , ACS Catalysis , 12, 22, 14227–14242 , 2022 , IF: 14.413 , 19/165 [Q1]
Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions , M. Bocus, L. Vanduyfhuys, F. De Proft, B.M. Weckhuysen, V. Van Speybroeck , JACS Au (Journal of the American Chemical Society) , 2, 2, 502-514 , 2022

2020

Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites , J. Vercammen, M. Bocus, S. E. Neale, A. Bugaev, P. Tomkins, J. Hajek, S. Van Minnebruggen, A. Soldatov, A. Krajnc, G. Mali, V. Van Speybroeck, D. De Vos , Nature Catalysis , 3, 1002-1009 , 2020 , IF: 40.706 , 3 / 163 [Q1]
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, 1081–1087 , 2020 , IF: 38.663 , 1/159 [Q1]

Non CMM publications (A1)

Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations , M. Cutini, M. Bocus, P. Ugliengo , Journal of Physical Chemistry B , 123, 7354-7364 , 2019

Other Publications

B publications

2023

Comprehensive Inorganic Chemistry III (third edition) , M. Bocus, S. E. Neale, P. Cnudde, V. Van Speybroeck , Elsevier , ISBN 9780124095472 , 2023

Dissertations

(D1) , Towards State-of-the-Art Molecular Simulations for an Accurate Modeling of Intricate Zeolite-Catalyzed Reactions , M. Bocus , Supervisor(s): Prof. Dr. ir. V. Van Speybroeck , 23/06/2023

Keynote / Plenary / Invited talks

Talks

2022 - 2024

Nuclear quantum effects in proton transfer reactions , A. Lamaire, M. Bocus, R. Goeminne, S. Vandenhaute, M. Cools-Ceuppens, T. Verstraelen, V. Van Speybroeck , Quantum2 on machine learning enhanced sampling , Lausanne, Switzerland , Wed, 29/11/2023 to Fri, 01/12/2023
Machine Learning Potentials for Accurate Simulations of Zeolite-Catalyzed Reactions , M. Bocus, S. Vandenhaute, V. Van Speybroeck , XLIX Congress of the Physical Chemistry Division of the Società Chimica Italiana , Torino, Italy , Mon, 04/09/2023 to Thu, 07/09/2023
Towards a realistic modeling of complex zeolite-catalyzed reactions: the case of guaiacol demethylation , M. Bocus, E. Van den Broeck, M. Bal, X. Wu, J. Bomon, L. Vanduyfhuys, B. U. W. Maes, B. F. Sels, V. Van Speybroeck , ICTAC 2022 , Lyon, France , Mon, 13/06/2022 to Fri, 17/06/2022
The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials , M. Bocus, R. Goeminne, A. Lamaire, M. Cools-Ceuppens, T. Verstraelen, V. Van Speybroeck , NCCC XXIII , Noordwijkerhout,The Netherlands , Mon, 09/05/2022 to Wed, 11/05/2022

2021

Zeolite-catalyzed benzene ethylation: New mechanistic insights from an old-school reaction class , M. Bocus, L. De Bruecker, L. Vanduyfhuys, V. Van Speybroeck , ACS Spring 2021 , Online , Mon, 05/04/2021 to Fri, 30/04/2021
Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites , A.E.J. Hoffman, I. Lezcano-Gonzalez, E. Campbell, M. Bocus, I.V. Sazanovich, M. Towrie, A.M. Beale, V. Van Speybroeck , The Netherlands' Catalysis and Chemistry Conference , online , Mon, 01/03/2021

2020

Theoretical insights into mechanism and reactivity of zeolite-catalyzed alkylphenols dealkylation , M. Bocus, Y. Liao, B. F. Sels, V. Van Speybroeck , NCCC XXI , Noordwijkerhout,The Netherlands , Mon, 02/03/2020 to Wed, 04/03/2020

Posters

2021

Mechanistic Insights on the Water-Zeolite Synergy in the Conversion of Biomass-Derived Guaiacol , M. Bocus, E. Van den Broeck, M. Bal, X. Wu, L. Vanduyfhuys, B. U. W. Maes, B. F. Sels, V. Van Speybroeck , Water in Zeolites Workshop , Liblice Castle, Czech Republic , Sun, 19/09/2021 to Wed, 22/09/2021
Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites , A.E.J. Hoffman, I. Lezcano-Gonzalez, E. Campbell, M. Bocus, I.V. Sazanovich, M. Towrie, A.M. Beale, V. Van Speybroeck , FEZA 2021 , online , Mon, 05/07/2021 to Fri, 09/07/2021

2020

Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins , M. Bocus, J. Hajek, Y. Liao, B. F. Sels, V. Van Speybroeck , MolSim 2020 , Amsterdam, The Nederlands , Mon, 06/01/2020 to Fri, 17/01/2020

2019

Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins , M. Bocus, J. Hajek, Y. Liao, B. F. Sels, V. Van Speybroeck , EuropaCat 2019 , Aachen, Germany , Sun, 18/08/2019 to Fri, 23/08/2019
First-principles mechanistic study of alkylphenols dealkylation catalyzed by acidic zeolites , M. Bocus, J. Hajek, Y. Liao, B. F. Sels, V. Van Speybroeck , NCCC XX , Noordwijkerhout,The Netherlands , Mon, 04/03/2019 to Wed, 06/03/2019

Funding