Toon Verstraelen

According to our database, Toon Verstraelen authored at least 14 papers between 2008 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2023

Fanpy: A python library for prototyping multideterminant methods in <i>ab initio</i> 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., February, 2023

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, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar-Zadeh

J. Comput. Chem., 2023

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

GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations.

Michael Freitas Gustavo, Toon Verstraelen

J. Cheminformatics, 2022

2021

Improving the Silicon Interactions of GFN-xTB.

Leonid Komissarov, Toon Verstraelen

J. Chem. Inf. Model., 2021

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.

Leonid Komissarov, Robert Rüger, Matti Hellström, Toon Verstraelen

J. Chem. Inf. Model., 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, Maarten Cools-Ceuppens, Valerii Chuiko, Esteban Vöhringer-Martinez, Paul W. Ayers, Farnaz Heidar-Zadeh

J. Comput. Chem., 2021

Reparameterization of Computational Chemistry Force Fields Using GloMPO (Globally Managed Parallel Optimization).

Michael Freitas Gustavo, Toon Verstraelen

Proceedings of the Learning and Intelligent Optimization - 15th International Conference, 2021

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

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

2015

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, Rochus Schmid, Michel Waroquier, Veronique Van Speybroeck

J. Comput. Chem., 2015

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

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

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