Pulsed laser polymerization to retrieve kinetic parameters for a propagated mid-chain radical in poly(n-butyl acrylate) synthesis : a combined DFT and kinetic Monte Carlo study

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Polymer Chemistry - ISSN 1759-9954-16:31 (2025) p. 3496-3510
Auteur(s)
    F.A. Lugo, L. Trossaert, Yoshi Marien, M.K. Sabbe, M. Edeleva, D.R. D'hooge, P.H.M. Van Steenberge

Benchmark cases and guidelines for kinetic Monte Carlo simulations with linear polymers

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Industrial and engineering chemistry research - ISSN 0888-5885-64:20 (2025) p. 9974-9992
Auteur(s)
    Tomas Romero Pietrafesa, Alessandro D. Trigilio, Yoshi Marien, Pablo Reyes, Mariya Edeleva, Mariano Asteasuain, Paul H.M. Van Steenberge, Dagmar R. D'hooge

A model-based protocol to quantify scission-crosslinking competition and gelation from molecular to material level for grafting-based reactive extrusion of poly(lactic acid)

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Chemical engineering journal - ISSN 1385-8947-507 (2025) p. 1-14
Auteur(s)

A signal‐to‐noise‐ratio‐based automated algorithm to accelerate kinetic Monte Carlo convergence in basic polymerizations

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Advanced theory and simulations - ISSN 2513-0390-7:2 (2024) p. 1-16
Auteur(s)
    Alessandro D. Trigilio, Yoshi Marien, Kyann De Smit, Paul H.M. Van Steenberge, Dagmar D'hooge

Upgrading event driven Monte Carlo simulations for molecule‐based morphological control for battery and sensor applications

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Applied Research - ISSN 2702-4288-3:5 (2024) p. 1-10
Auteur(s)
    Yoshi Marien, Maofan Zhou, Mariya Edeleva, Dagmar R. D'hooge