Massimo Bocus

9PUBLICATIONS
17CO-AUTHORS
Theoretical quantum chemistryComputational 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 energetics
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Publications (9)

|Aug 28, 2026
The catalysed electrophilic aromatic bromination of benzenes: insights from density functional theory and biased molecular dynamics simulations.

|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

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Frequent Collaborators

9 joint publications

Veronique Van Speybroeck

2 joint publications

Louis Vanduyfhuys

2 joint publications

Frank De Proft

2 joint publications

Aran Lamaire