Massimo Bocus

Publication Activity (10 Years)

Years Active: 2022-2023
Publications (10 Years): 11

Top Topics

Machine Learning

Molecular Dynamics

Electron Transfer

Top Venues

Journal of chemical theory and computation

Nature communications

This page only lists publications with an associated author ORCID identifier.

Publications

Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics. Nature communications 14 (1) (2023)
Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics. Nature communications 14 (1) (2023)
Veronique Van Speybroeck, Massimo Bocus, Pieter Cnudde, Louis Vanduyfhuys
Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations. ACS catalysis 13 (17) (2023)
Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics. Nature communications 14 (1) (2023)
Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics. Nature communications 14 (1) (2023)
Massimo Bocus, Louis Vanduyfhuys, Frank de Proft, Bert M Weckhuysen, Veronique Van Speybroeck
Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions. JACS Au 2 (2) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation (2022)