Massimo Bocus
Postdoc (EA17) +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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Published
2023
Operando modeling of zeolite catalyzed reactions using first principle molecular dynamics simulations , , 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 , , Nature Communications , 14, 1008 , 2023 , IF: 17.694 , 6/74 [Q1]
Quantum free energy profiles for molecular proton transfers , , 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 , , 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 , , 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 , , 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 , , 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 , , Journal of Physical Chemistry B , 123, 7354-7364 , 2019
B publications
2023
Dissertations
(D1) , Towards State-of-the-Art Molecular Simulations for an Accurate Modeling of Intricate Zeolite-Catalyzed Reactions , , Supervisor(s): Prof. Dr. ir. V. Van Speybroeck , 23/06/2023
2022 - 2023
Machine Learning Potentials for Accurate Simulations of Zeolite-Catalyzed Reactions , , 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 , , 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 , , 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 , , ACS Spring 2021 , Online , Mon, 05/04/2021 to Fri, 30/04/2021
Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites , , The Netherlands' Catalysis and Chemistry Conference , online , Mon, 01/03/2021
2020
Theoretical insights into mechanism and reactivity of zeolite-catalyzed alkylphenols dealkylation , , NCCC XXI , Noordwijkerhout,The Netherlands , Mon, 02/03/2020 to Wed, 04/03/2020
2021
Mechanistic Insights on the Water-Zeolite Synergy in the Conversion of Biomass-Derived Guaiacol , , 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 , , 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 , , 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 , , EuropaCat 2019 , Aachen, Germany , Sun, 18/08/2019 to Fri, 23/08/2019
First-principles mechanistic study of alkylphenols dealkylation catalyzed by acidic zeolites , , NCCC XX , Noordwijkerhout,The Netherlands , Mon, 04/03/2019 to Wed, 06/03/2019