Publications by authors named "Massimo Bocus"

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Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics.
Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck

Nat Commun· February 2023

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Formaldehyde-Mediated Initial Carbon-Carbon Bond Formation in Zeolite-Catalyzed Methanol-to-Hydrocarbon Conversion.
Wei Chen, Julia Sobalska, Wenqian Fu, Karolina A Tarach, Massimo Bocus

J Am Chem Soc· July 2025

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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

Angew Chem Int Ed Engl· January 2025

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Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations.
Veronique Van Speybroeck, Massimo Bocus, Pieter Cnudde, Louis Vanduyfhuys

ACS Catal· September 2023

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Quantum Free Energy Profiles for Molecular Proton Transfers.
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck

J Chem Theory Comput· January 2023

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Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions.
Massimo Bocus, Louis Vanduyfhuys, Frank De Proft, Bert M Weckhuysen, Veronique Van Speybroeck

JACS Au· February 2022

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Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations.
Michele Cutini, Massimo Bocus, Piero Ugliengo

J Phys Chem B· August 2019

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