Toon Verstraelen
Universiteit Gent
H-index: 34
Europe-Belgium
Top articles of Toon Verstraelen
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
The tale of HORTON: Lessons learned in a decade of scientific software development | The Journal of Chemical Physics | Matthew Chan Toon Verstraelen Alireza Tehrani Michelle Richer Xiaotian Derrick Yang | 2024/4/28 |
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina | Journal of Chemical Theory and Computation | Loïc Dumortier Céline Chizallet Benoit Creton Theodorus de Bruin Toon Verstraelen | 2024/4/19 |
Simple Molecular Model for Hydrated Silicate Ionic Liquids, a Realistic Zeolite Precursor | Chemistry of Materials | Jelle Vekeman Dries Vandenabeele Nikolaus Doppelhammer Elisabeth Vandeurzen Eric Breynaert | 2024/4/9 |
An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions | Journal of Computational Chemistry | Alireza Tehrani James SM Anderson Debajit Chakraborty Juan I Rodriguez‐Hernandez David C Thompson | 2023/9/30 |
EMD data for the paper" Impact of ad-hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations" | Gözdenur Toraman Toon Verstraelen Dieter Fauconnier | 2023 | |
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development | ChemPhysChem | Leonid Komissarov Lukas Krep Felix Schmalz Wassja A Kopp Kai Leonhard | 2023/4/17 |
Front Cover: A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition … | ChemPhysChem | Lukas Krep Felix Schmalz Florian Solbach Leonid Komissarov Thomas Nevolianis | 2023/4/3 |
The significance of fluctuating charges for molecular polarizability and dispersion coefficients | The Journal of Chemical Physics | YingXing Cheng Toon Verstraelen | 2023/9/7 |
DFT-Quality adsorption simulations in metal–organic frameworks enabled by machine learning Potentials | Journal of Chemical Theory and Computation | Ruben Goeminne Louis Vanduyfhuys Veronique Van Speybroeck Toon Verstraelen | 2023/8/29 |
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry | Journal of Computational Chemistry | Taewon D Kim Michael Richer Gabriela Sánchez‐Díaz Ramón Alain Miranda‐Quintana Toon Verstraelen | 2023/2/15 |
Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert-Schmidt Independence Criterion. | Journal of Chemical Theory and Computation | M Hellström T Verstraelen | 2023/4/24 |
Machine learning potentials for metal-organic frameworks using an incremental learning approach | npj Computational Materials | Sander Vandenhaute Maarten Cools-Ceuppens Simon DeKeyser Toon Verstraelen Veronique Van Speybroeck | 2023/2/6 |
Impact of ad hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations | Lubricants | Gözdenur Toraman Toon Verstraelen Dieter Fauconnier | 2023/4/19 |
The influence of heuristic and ad-hoc choices on the determination of lubricant viscosities from equilibrium molecular dynamics simulations | Gözdenur Toraman Toon Verstraelen Dieter Fauconnier | 2023 | |
GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations | Journal of Cheminformatics | Michael Freitas Gustavo Toon Verstraelen | 2022/2/16 |
Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning … | Chemistry of Materials | Tom Braeckevelt Ruben Goeminne Sander Vandenhaute Sander Borgmans Toon Verstraelen | 2022/9/22 |
Modeling electronic response properties with an explicit-electron machine learning potential | Journal of Chemical Theory and Computation | Maarten Cools-Ceuppens Joni Dambre Toon Verstraelen | 2022/2/16 |
Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host–Guest Affinity Predictions | Journal of Chemical Information and Modeling | Duván González Luis Macaya Carlos Castillo-Orellana Toon Verstraelen Stefan Vogt-Geisse | 2022/8/12 |
Quantum Free Energy Profiles for Molecular Proton Transfers | Journal of Chemical Theory and Computation | Aran Lamaire Maarten Cools-Ceuppens Massimo Bocus Toon Verstraelen Veronique Van Speybroeck | 2022/12/23 |
Reliable calculation of lubricant properties from equilibrium molecular dynamics simulations | Gözdenur Toraman Toon Verstraelen Dieter Fauconnier | 2022 |
Co-Authors
