Research Explorer

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Researcher

Massimo Bocus

Awards & Distinctions

10 Results

2024

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 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

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