MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations. - Toon Verstraelen; Marc Van Houteghem; Veronique Van Speybroeck; Michel Waroquier (J. Chem. Inf. Model., 2008)

ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks. - Toon Verstraelen; Veronique Van Speybroeck; Michel Waroquier (J. Chem. Inf. Model., 2008)

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics. - An Ghysels; Toon Verstraelen; Karen Hemelsoet; Michel Waroquier; Veronique Van Speybroeck (J. Chem. Inf. Model., 2010)

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input. - Louis Vanduyfhuys; Steven Vandenbrande; Toon Verstraelen; Rochus Schmid; Michel Waroquier; Veronique Van Speybroeck (J. Comput. Chem., 2015)

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks. - Louis Vanduyfhuys; Steven Vandenbrande; Jelle Wieme; Michel Waroquier; Toon Verstraelen; Veronique Van Speybroeck (J. Comput. Chem., 2018)

Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges. - Maximiliano Riquelme; Alejandro Lara; David L. Mobley; Toon Verstraelen; Adelio R. Matamala; Esteban Vöhringer-Martinez (J. Chem. Inf. Model., 2018)

Reparameterization of Computational Chemistry Force Fields Using GloMPO (Globally Managed Parallel Optimization). - Michael Freitas Gustavo; Toon Verstraelen (LION, 2021)

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. - 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; et al. (J. Comput. Chem., 2021)

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations. - Leonid Komissarov; Robert Rüger; Matti Hellström; Toon Verstraelen (J. Chem. Inf. Model., 2021)

Improving the Silicon Interactions of GFN-xTB. - Leonid Komissarov; Toon Verstraelen (J. Chem. Inf. Model., 2021)

GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations. - Michael Freitas Gustavo; Toon Verstraelen (J. Cheminformatics, 2022)

Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions. - Duván González; Luis Macaya; Carlos Castillo-Orellana; Toon Verstraelen; Stefan Vogt-Geisse; Esteban Vöhringer-Martinez (J. Chem. Inf. Model., 2022)

An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions. - Alireza Tehrani; James S. M. Anderson; Debajit Chakraborty; Juan I. Rodriguez-Hernandez; David C. Thompson 002; Toon Verstraelen; Paul W. Ayers; Farnaz Heidar-Zadeh (J. Comput. Chem., 2023)

Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry. - Taewon David Kim; Michael Richer; Gabriela Sánchez-Díaz; Ramón Alain Miranda-Quintana; Toon Verstraelen; Farnaz Heidar-Zadeh; Paul W. Ayers (J. Comput. Chem., 2023)