Massimo Bocus

8PUBLICATIONS
15CO-AUTHORS
Computational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Structure and dynamics of materialsChemical and thermal processes in energy and combustionChemical thermodynamics and energeticsReaction kinetics and dynamics
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Publications (8)

|Jun 04, 2026
A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids.

|May 07, 2026
A consistent dynamics view on nanoporous catalysts in action across length and time scales.

|Jul 01, 2025
Formaldehyde-Mediated Initial Carbon-Carbon Bond Formation in Zeolite-Catalyzed Methanol-to-Hydrocarbon Conversion.

Wei Chen, Julia Sobalska, Wenqian Fu

|Oct 31, 2024
The Operando Nature of Isobutene Adsorbed in Zeolite H-SSZ-13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy.

Massimo Bocus, Sander Vandenhaute, Veronique Van Speybroeck

|Sep 06, 2023
Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations.

Veronique Van Speybroeck, Massimo Bocus, Pieter Cnudde

|Feb 23, 2023
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics.

Massimo Bocus, Ruben Goeminne, Aran Lamaire

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Frequent Collaborators

8 joint publications

Veronique Van Speybroeck

2 joint publications

Louis Vanduyfhuys

2 joint publications

Aran Lamaire

2 joint publications

Pieter Cnudde