Toon Verstraelen

Publication Activity (10 Years)

Years Active: 2008-2023
Publications (10 Years): 11

Top Topics

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

J. Cheminformatics

Publications

Alireza Tehrani, James S. M. Anderson, Debajit Chakraborty, Juan I. Rodriguez-Hernandez, David C. Thompson, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar-Zadeh
An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions. J. Comput. Chem. 44 (25) (2023)
Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz, Ramón Alain Miranda-Quintana, Toon Verstraelen, Farnaz Heidar-Zadeh, Paul W. Ayers
quantum chemistry. J. Comput. Chem. 44 (5) (2023)
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. J. Chem. Inf. Model. 62 (17) (2022)
Michael Freitas Gustavo, Toon Verstraelen
GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations. J. Cheminformatics 14 (1) (2022)
Michael Freitas Gustavo, Toon Verstraelen
Reparameterization of Computational Chemistry Force Fields Using GloMPO (Globally Managed Parallel Optimization). LION (2021)
Leonid Komissarov, Robert Rüger, Matti Hellström, Toon Verstraelen
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations. J. Chem. Inf. Model. 61 (8) (2021)
Leonid Komissarov, Toon Verstraelen
Improving the Silicon Interactions of GFN-xTB. J. Chem. Inf. Model. 61 (12) (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. J. Comput. Chem. 42 (6) (2021)
Louis Vanduyfhuys, Steven Vandenbrande, Jelle Wieme, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck
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. 39 (16) (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. J. Chem. Inf. Model. 58 (9) (2018)
Louis Vanduyfhuys, Steven Vandenbrande, Toon Verstraelen, Rochus Schmid, Michel Waroquier, Veronique Van Speybroeck
input. J. Comput. Chem. 36 (13) (2015)
An Ghysels, Toon Verstraelen, Karen Hemelsoet, Michel Waroquier, Veronique Van Speybroeck
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics. J. Chem. Inf. Model. 50 (9) (2010)
Toon Verstraelen, Veronique Van Speybroeck, Michel Waroquier
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks. J. Chem. Inf. Model. 48 (7) (2008)
Toon Verstraelen, Marc Van Houteghem, Veronique Van Speybroeck, Michel Waroquier
MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations. J. Chem. Inf. Model. 48 (12) (2008)