Research Explorer

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Researcher

Massimo Bocus

Publications & Research Data

Awards & Distinctions

20 Results

2026

Dynamic evolution and stability of ketenes in MAPO-18 (M = Si or Mg) : molecular insights into the reaction mechanism for CO2-to-hydrocarbons

Wei ChenMassimo BocusOlsbye UnniVeronique Van Speybroeck

A1 Journal Article in CHINESE JOURNAL OF CATALYSIS

ThermoLIB : A Python library for constructing and post-processing free energy surfaces to extract thermodynamic and kinetic properties

Massimo BocusLouis Vanduyfhuys

2025

Confined hot-pressurized water in Brønsted-acidic beta zeolite speeds up the O demethylation of guaiacol

Massimo BocusElias Van Den BroeckXian WuMathias BalJeroen BomonLouis VanduyfhuysBert F. SelsBert U. W. MaesVeronique Van Speybroeck

A1 Journal Article in NATURE CATALYSIS

Direct aminolysis of methyl esters with ammonia in continuous flow through Bayesian optimization

Bavo VandekerckhoveStefan DesimpelBart RuttensMassimo BocusWim TemmermanBert MettenVeronique Van SpeybroeckThomas HeugebaertChristian Stevens

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Formaldehyde-mediated initial carbon–carbon bond formation in zeolite-catalyzed methanol-to-hydrocarbons

Wei ChenJulia SobalskaWenqian FuKarolina A TarachMassimo BocusTiandi TangKinga Góra-MarekVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular basis of activity changes in acid catalysis within nanoconfined water

Massimo BocusVeronique Van Speybroeck

Editorial material

Supporting data for "Formaldehyde-Mediated Initial Carbon–Carbon Bond Formation in Zeolite-Catalyzed Methanol-to-Hydrocarbons"

Wei ChenJulia SobalskaWenqian FuKarolina A TarachMassimo BocusTang TiandiKinga Góra-MarekVeronique Van Speybroeck

The operando nature of isobutene adsorbed in Zeolite H‐SSZ‐13 unraveled by machine learning potentials beyond DFT accuracy

Massimo BocusSander VandenhauteVeronique Van Speybroeck

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2023

Dynamic evolution of catalytic active sites within zeolite catalysis

Massimo BocusSamuel NealePieter CnuddeVeronique Van Speybroeck

Bookchapter in Comprehensive inorganic chemistry III

Nuclear quantum effects in proton transfer reactions

Aran LamaireMassimo BocusRuben GoeminneSander VandenhauteMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

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

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations

Veronique Van SpeybroeckMassimo BocusPieter CnuddeLouis Vanduyfhuys

A1 Journal Article in ACS CATALYSIS

Quantum free energy profiles for molecular proton transfers

Aran LamaireMaarten Cools-CeuppensMassimo BocusToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Towards state-of-the-art molecular simulations for an accurate modeling of intricate zeolite-catalyzed reactions

Massimo BocusVeronique Van Speybroeck

2022

Insights into the mechanism and reactivity of zeolite-catalyzed alkylphenol dealkylation

Massimo BocusVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions

Massimo BocusLouis VanduyfhuysFrank De ProftBert M. WeckhuysenVeronique Van Speybroeck

A2 Journal Article in JACS AU

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

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

2020

Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts

I. Lezcano-GonzalezE. CampbellAlexander HoffmanMassimo BocusI. V. SazanovichM. TowrieM. Agote-AranE. K. GibsonA. GreenawayKristof De Wispelaere et al.

A1 Journal Article in NATURE MATERIALS

Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites

Jannick VercammenMassimo BocusSamuel NealeAram BugaevPatrick TomkinsJulianna HajekSam Van MinnebruggenAlexander SoldatovAndraž KrajncGregor Mali et al.

A1 Journal Article in NATURE CATALYSIS