Researcher
Toon Verstraelen
- Keywords:Numerical methods, Computational Physics, Force fields, Molecular simulations, Electronic structure
- Disciplines:Statistical mechanics in chemistry, Statistical mechanics, Theoretical and computational chemistry not elsewhere classified, Quantum chemistry, Cheminformatics, Computational physics, Applied and interdisciplinary physics, Molecular physics, (Bio)molecular modelling and design
Affiliations
- Department of Applied physics (Department)
Member
From1 Oct 2009 → 31 May 2014 - Department of Physics and astronomy (Department)
Member
From15 Oct 2003 → Today
Projects
1 - 10 of 15
- 3D-bioprinting of Ion Conducting Gelatin Hydrogels for Skeletal Muscle Tissue EngineeringFrom1 Nov 2023 → TodayFunding: FWO Strategic Basic Research Grant
- Groundbreaking models for spectroscopy and charge transport in molecular dynamics simulationsFrom1 Oct 2023 → TodayFunding: BOF - projects
- A Reactive Molecular Model for Aluminosilicate Chemistry to Study Zeolite FormationFrom1 Oct 2022 → TodayFunding: FWO junior postdoctoral fellowship
- Reparameterization of ReaxFF force fields using sensitivity analysis and a novel global optimization approach (AutoCheMo)From1 Sep 2022 → 31 Aug 2023Funding: BOF - doctoral mandates
- Molecular Dynamics Modelling of Lubricants at Ultra-High Pressures with Force Fields derived Ab InitioFrom1 Jan 2022 → TodayFunding: BOF - projects
- Application-driven automated ReaxFF force field parameterizationFrom1 Jan 2022 → 31 Dec 2022Funding: BOF - doctoral mandates
- Combining speed and accuracy in computational chemistry: Machine learning for short-range interactions augmented by physical models at long-rangeFrom1 Oct 2018 → 2 Sep 2020Funding: FWO fellowships
- Automatic generation of Chemical ModelsFrom1 Sep 2018 → 31 Jul 2022Funding: H2020-EU.1.3.- EXCELLEN SCIENCE - Marie Skłodowska-Curie actions
- Hydrated silicate ionic liquids for zeolite synthesisFrom1 Jan 2018 → 31 Dec 2021Funding: FWO research project (including WEAVE projects)
- Modeling long-range correlation energies in extended systems: Monopolar charge fluctuationsFrom1 Jan 2018 → 31 Dec 2021Funding: FWO research project (including WEAVE projects)
Publications
1 - 10 of 110
- A reactive molecular dynamics study of chlorinated organic compounds : part II : a ChemTraYzer study of chlorinated dibenzofuran formation and decomposition processes(2023)
Authors: Lukas Krep, Felix Schmalz, Florian Solbach, Leonid Maximowitsch Komissarov, Thomas Nevolianis, Wassja A. Kopp, Toon Verstraelen, Kai Leonhard
- An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions(2023)
Authors: Alireza Tehrani, James S. M. Anderson, Debajit Chakraborty, Juan I. Rodriguez‐Hernandez, David C. Thompson, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar Zadeh
Pages: 1998 - 2015 - Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion(2023)
Authors: Michael Freitas Gustavo, Matti Hellström, Toon Verstraelen
Pages: 2557 - 2573 - The significance of fluctuating charges for molecular polarizability and dispersion coefficients(2023)
Authors: YingXing Cheng, Toon Verstraelen
- Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics(2023)
Authors: Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen
- Machine learning potentials for metal-organic frameworks using an incremental learning approach(2023)
Authors: Sander Vandenhaute, Maarten Cools-Ceuppens, Simon DeKeyser, Toon Verstraelen, Veronique Van Speybroeck
- Impact of ad hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations(2023)
Authors: Gözdenur Toraman, Toon Verstraelen, Dieter Fauconnier
- A reactive molecular dynamics study of chlorinated organic compounds, part I : force field development(2023)
Authors: Leonid Maximowitsch Komissarov, Lukas Krep, Felix Schmalz, Wassja A. Kopp, Kai Leonhard, Toon Verstraelen
- Quantum free energy profiles for molecular proton transfers(2023)
Authors: Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Pages: 18 - 24 - DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials(2023)
Authors: Ruben Goeminne, Louis Vanduyfhuys, Veronique Van Speybroeck, Toon Verstraelen
Pages: 6313 - 6325