Toon Verstraelen

The ReaxFF reactive force-field: development, applications and future directions

Thomas P. Senftle, Sungwook Hong, Md Mahbubul Islam et al. · npj Computational Materials · 2016 · 2.2K citations · Full text

Engineering, Mechanical Engineering, Material Simulation +18

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar‐Zadeh et al. · Journal of Chemical Theory and Computation · 2016 · 239 citations · Full text

Engineering, Atomic Partial Charges, Molecular Biology +17

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

An Ghysels, Toon Verstraelen, Karen Hemelsoet et al. · Journal of Chemical Information and Modeling · 2010 · 170 citations

Engineering, Chemical Analysis, Computational Chemistry +19

QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from <i>ab initio</i> input

Louis Vanduyfhuys, Steven Vandenbrande, Toon Verstraelen et al. · Journal of Computational Chemistry · 2015 · 169 citations · Full text

Engineering, Software Package, Computational Chemistry +19

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

Farnaz Heidar‐Zadeh, Paul W. Ayers, Toon Verstraelen et al. · The Journal of Physical Chemistry A · 2017 · 159 citations · Full text

Engineering, Information Theory, Entropy +14