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)

Comparative study of various normal mode analysis techniques based on partial Hessians. - An Ghysels; Veronique Van Speybroeck; Ewald Pauwels; Saron Catak; Bernard R. Brooks; Dimitri Van Neck; Michel Waroquier (J. Comput. Chem., 2010)

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)

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density. - Diederik Vanfleteren; Dieter Ghillemijn; Dimitri Van Neck; Patrick Bultinck; Michel Waroquier; Paul W. Ayers (J. Comput. Chem., 2011)

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)