Toon Verstraelen

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 29

Top Topics

Machine Learning

Molecular Dynamics

Energy Transfer

Top Venues

Journal of chemical theory and computation

Journal of chemical information and modeling

Chemphyschem : a European journal of chemical physics and physical chemistry

Journal of cheminformatics

This page only lists publications with an associated author ORCID identifier.

Publications

Loïc Dumortier, Céline Chizallet, Benoit Creton, Theodorus de Bruin, Toon Verstraelen
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina. Journal of chemical theory and computation (2024)
Loïc Dumortier, Céline Chizallet, Benoit Creton, Theodorus de Bruin, Toon Verstraelen
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina. Journal of chemical theory and computation 20 (9) (2024)
Michael Freitas Gustavo, Matti Hellström, Toon Verstraelen
Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert-Schmidt Independence Criterion. Journal of chemical theory and computation (2023)
Michael Freitas Gustavo, Matti Hellström, Toon Verstraelen
Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert-Schmidt Independence Criterion. Journal of chemical theory and computation 19 (9) (2023)
Ruben Goeminne, Louis Vanduyfhuys, Veronique Van Speybroeck, Toon Verstraelen
DFT-Quality Adsorption Simulations in Metal-Organic Frameworks Enabled by Machine Learning Potentials. Journal of chemical theory and computation (2023)
Lukas Krep, Felix Schmalz, Florian Solbach, Leonid Komissarov, Thomas Nevolianis, Wassja A Kopp, Toon Verstraelen, Kai Leonhard
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes. Chemphyschem : a European journal of chemical physics and physical chemistry 24 (7) (2023)
Michael Freitas Gustavo, Matti Hellström, Toon Verstraelen
Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert-Schmidt Independence Criterion. Journal of chemical theory and computation (2023)
Michael Freitas Gustavo, Matti Hellström, Toon Verstraelen
Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert-Schmidt Independence Criterion. Journal of chemical theory and computation (2023)
Leonid Komissarov, Lukas Krep, Felix Schmalz, Wassja A Kopp, Kai Leonhard, Toon Verstraelen
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development. Chemphyschem : a European journal of chemical physics and physical chemistry (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Lukas Krep, Felix Schmalz, Florian Solbach, Leonid Komissarov, Thomas Nevolianis, Wassja A Kopp, Toon Verstraelen, Kai Leonhard
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes. Chemphyschem : a European journal of chemical physics and physical chemistry (2022)
Michael Freitas Gustavo, Toon Verstraelen
GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations. Journal of cheminformatics 14 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation (2022)
Maarten Cools-Ceuppens, Joni Dambre, Toon Verstraelen
Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential. Journal of chemical theory and computation 18 (3) (2022)
Duván González, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
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 62 (17) (2022)
Leonid Komissarov, Toon Verstraelen
Zeo-1, a computational data set of zeolite structures. Scientific data 9 (1) (2022)
Leonid Komissarov, Robert Rüger, Matti Hellström, Toon Verstraelen
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations. Journal of chemical information and modeling 61 (8) (2021)
Karel Asselman, Nick Pellens, Sambhu Radhakrishnan, C Vinod Chandran, Johan A Martens, Francis Taulelle, Toon Verstraelen, Matti Hellström, Eric Breynaert, Christine E A Kirschhock
Super-ions of sodium cations with hydrated hydroxide anions: inorganic structure-directing agents in zeolite synthesis. Materials horizons 8 (9) (2021)
Ruben Goeminne, Simon Krause, Stefan Kaskel, Toon Verstraelen, Jack D Evans
Charting the Complete Thermodynamic Landscape of Gas Adsorption for a Responsive Metal-Organic Framework. Journal of the American Chemical Society 143 (11) (2021)
Leonid Komissarov, Toon Verstraelen
Improving the Silicon Interactions of GFN-xTB. Journal of chemical information and modeling (2021)
Toon Verstraelen, William Adams, Leila Pujal, Alireza Tehrani, Braden D Kelly, Luis Macaya, Fanwang Meng, Michael Richer, Raymundo Hernández-Esparza, Xiaotian Derrick Yang, Matthew Chan, Taewon David Kim, Maarten Cools-Ceuppens, Valerii Chuiko, Esteban Vöhringer-Martinez, Paul W Ayers, Farnaz Heidar-Zadeh
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. Journal of computational chemistry 42 (6) (2020)
Ganna Shchygol, Alexei Yakovlev, Tomáš Trnka, Adri C T van Duin, Toon Verstraelen
ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights. Journal of chemical theory and computation 15 (12) (2019)
Farnaz Heidar-Zadeh, Paul W Ayers, Toon Verstraelen, Ivan Vinogradov, Esteban Vöhringer-Martinez, Patrick Bultinck
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes. The journal of physical chemistry. A 122 (17) (2018)
Steven Vandenbrande, Michel Waroquier, Veronique Van Speybroeck, Toon Verstraelen
Ab Initio Evaluation of Henry Coefficients Using Importance Sampling. Journal of chemical theory and computation 14 (12) (2018)
Maximiliano Riquelme, Alejandro Lara, David L Mobley, Toon Verstraelen, Adelio R Matamala, Esteban Vöhringer-Martinez
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges. Journal of chemical information and modeling 58 (9) (2018)
Steven Vandenbrande, Michel Waroquier, Veronique Van Speybroeck, Toon Verstraelen
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions. Journal of chemical theory and computation 13 (1) (2016)