Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations
Journal of Physical Chemistry B
123, 7354-7364
2019
A1
Published while none of the authors were employed at the CMM
M. Bocus
Accurate rare events sampling with fine-tuned graph neural networks
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Invited talk
Conference / event / venue
Workshop: A TimeWarp in Digital Chemical Discoveries
Leiden, Netherlands
Monday, 2 September, 2024 to Friday, 6 September, 2024
Nuclear quantum effects in proton transfer reactions
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Talk
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Quantum2 on machine learning enhanced sampling
Lausanne, Switzerland
Wednesday, 29 November, 2023 to Friday, 1 December, 2023
Machine Learning Potentials for Accurate Simulations of Zeolite-Catalyzed Reactions
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Talk
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XLIX Congress of the Physical Chemistry Division of the Società Chimica Italiana
Torino, Italy
Monday, 4 September, 2023 to Thursday, 7 September, 2023
Towards State-of-the-Art Molecular Simulations for an Accurate Modeling of Intricate Zeolite-Catalyzed Reactions
Fri, 23/06/2023
Ghent University AULA, Voldersstraat, Ghent
Supervisors
Prof. Dr. ir. V. Van SpeybroeckTowards a realistic modeling of complex zeolite-catalyzed reactions: the case of guaiacol demethylation
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Talk
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ICTAC 2022
Lyon, France
Monday, 13 June, 2022 to Friday, 17 June, 2022
The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials
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Talk
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NCCC XXIII
Noordwijkerhout,The Netherlands
Monday, 9 May, 2022 to Wednesday, 11 May, 2022
Reaction routes for C-C formation in the CO2-to-hydrocarbons process
Zeolite-catalyzed biomass conversion in hot liquid water: how harsh reaction conditions can impact the working catalyst of future biorefineries
Molecular level reaction engineering to improve selectivity and reduce deactivation in the methanol-to-olefins process
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