MLP-Driven Monte Carlo Exploration of Al/Si Zeolite Configurations
ISBN/ISSN:
Poster
Brussel, Belgium
Friday, 12 December, 2025
T. Verstraelen
Robust Derivation of Uncertainties, Correlation Times, and Transport Properties from Molecular Dynamics Simulations: A Force Field Validation Study on Squalane
ISBN/ISSN:
Poster
Brussel, Belgium
Friday, 12 December, 2025
Transport Properties, Correlation Times, and Uncertainties in Molecular Dynamics Simulations with the STable AutoCorrelation Integral Estimator Applied to Squalane
ISBN/ISSN:
Poster
Amsterdam, The Netherlands
Monday, 5 January, 2026 to Friday, 16 January, 2026
New frontiers in modeling adsorption in metal-organic frameworks accounting for flexibility and accurate intermolecular interactions
ISBN/ISSN:
Keynote
Conference / event / venue
6th European Conference on Metal Organic Frameworks and Porous Polymers
Heraklion, Crete-Greece
Sunday, 21 September, 2025 to Wednesday, 24 September, 2025
Model-Informed Training Data Curation for Reactive All-Atom Potentials
Fri, 20/06/2025
iGent tower, Technologiepark, Zwijnaarde
Inverse design of energy materials using atomistic deep learning
Master of Science in Sustainable Materials Engineering
2023
DFT-Quality Adsorption Simulations in Rigid and Flexible Metal–Organic Frameworks Enabled by Machine Learning Potentials
ISBN/ISSN:
Talk
Conference / event / venue
MOFSIM2024
Montpellier, France
Wednesday, 10 April, 2024 to Friday, 12 April, 2024
Nuclear quantum effects in proton transfer reactions
ISBN/ISSN:
Talk
Conference / event / venue
Quantum2 on machine learning enhanced sampling
Lausanne, Switzerland
Wednesday, 29 November, 2023 to Friday, 1 December, 2023
Development and Applications of the Frequency-Dependent Polarizable Force Field ACKS2ω
New tools for high-dimensional, expensive, black-box global optimization functions applied to ReaxFF parameterizations
Thu, 29/06/2023
Faculty of Engineering and Architecture, Jozef Plateaustraat, Ghent
Supervisors
Prof. Dr. ir. T. VerstraelenPages
