Research Explorer

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Project

Bio based factory: Sustainable chemistry from wood

Outputs and Outcomes

Publications

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

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

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

Veronique Van SpeybroeckMassimo BocusPieter CnuddeLouis Vanduyfhuys

A1 Journal Article in ACS CATALYSIS

Tertiary amines from RCF lignin mono- and dimers : catalytic N-functionalized antioxidants from wood

Dieter RuijtenThomas NarmonKorneel Van AelstHanne De WeerRobbe van der ZweepTessy HendrickxClaude PoleunisLingfeng LiKevin Van GeemDamien P. DebeckerBert F. Sels et al.

A1 Journal Article in ACS SUSTAINABLE CHEMISTRY & ENGINEERING

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

Massimo BocusVeronique 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

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

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

Massimo BocusVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides

Clément JacobHajar BaguiaAmaury DubartSamuel OgerPierre ThilmanyJérôme BeaudelotChristopher DeldaeleStefano PeruškoYohann LandrainBastien MicheletSamuel NealeEugénie RomeroCécile MoucheronVeronique Van SpeybroeckCédric TheunissenGwilherm Evano et al.

A1 Journal Article in NATURE COMMUNICATIONS