Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations

por Van Speybroeck, Veronique, Bocus, Massimo, Cnudde, Pieter, Vanduyfhuys, Louis
Publicado 2023

Quantum Free Energy Profiles for Molecular Proton Transfers

por Lamaire, Aran, Cools-Ceuppens, Maarten, Bocus, Massimo, Verstraelen, Toon, Van Speybroeck, Veronique
Publicado 2022

Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions

por Bocus, Massimo, Vanduyfhuys, Louis, De Proft, Frank, Weckhuysen, Bert M., Van Speybroeck, Veronique
Publicado 2022

Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics

por Bocus, Massimo, Goeminne, Ruben, Lamaire, Aran, Cools-Ceuppens, Maarten, Verstraelen, Toon, Van Speybroeck, Veronique
Publicado 2023