Toon Verstraelen

15 papers Journal 14Unranked 1
YearRankTypeTitle / Venue / Authors
2025 J jnl
STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations.
J. Chem. Inf. Model.
Gözdenur Toraman, Dieter Fauconnier, Toon Verstraelen
2023 J jnl
An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions.
J. Comput. Chem.
Alireza Tehrani, James S. M. Anderson, Debajit Chakraborty, Juan I. Rodriguez-Hernandez, David C. Thompson, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar-Zadeh
2023 J jnl
Fanpy: A python library for prototyping multideterminant methods in
J. Comput. Chem.
Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz, Ramón Alain Miranda-Quintana, Toon Verstraelen, Farnaz Heidar-Zadeh, Paul W. Ayers
2022 J jnl
GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations.
J. Cheminformatics
Michael Freitas Gustavo, Toon Verstraelen
2022 J jnl
Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions.
J. Chem. Inf. Model.
Duván González, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
2021 J jnl
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.
J. Comput. Chem.
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
2021 J jnl
Improving the Silicon Interactions of GFN-xTB.
J. Chem. Inf. Model.
Leonid Komissarov, Toon Verstraelen
2021 J jnl
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.
J. Chem. Inf. Model.
Leonid Komissarov, Robert Rüger, Matti Hellström, Toon Verstraelen
2021 — conf
Reparameterization of Computational Chemistry Force Fields Using GloMPO (Globally Managed Parallel Optimization).
LION
Michael Freitas Gustavo, Toon Verstraelen
2018 J jnl
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks.
J. Comput. Chem.
Louis Vanduyfhuys, Steven Vandenbrande, Jelle Wieme, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck
2018 J jnl
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.
J. Chem. Inf. Model.
Maximiliano Riquelme, Alejandro Lara, David L. Mobley, Toon Verstraelen, Adelio R. Matamala, Esteban Vöhringer-Martinez
2015 J jnl
QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from
J. Comput. Chem.
Louis Vanduyfhuys, Steven Vandenbrande, Toon Verstraelen, Rochus Schmid, Michel Waroquier, Veronique Van Speybroeck
2010 J jnl
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics.
J. Chem. Inf. Model.
An Ghysels, Toon Verstraelen, Karen Hemelsoet, Michel Waroquier, Veronique Van Speybroeck
2008 J jnl
MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations.
J. Chem. Inf. Model.
Toon Verstraelen, Marc Van Houteghem, Veronique Van Speybroeck, Michel Waroquier
2008 J jnl
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks.
J. Chem. Inf. Model.
Toon Verstraelen, Veronique Van Speybroeck, Michel Waroquier