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ORCIDToon Verstraelen
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2020 – today
- 2023
[j13]Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz, Ramón Alain Miranda-Quintana
, Toon Verstraelen, Farnaz Heidar-Zadeh, Paul W. Ayers:
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry. J. Comput. Chem. 44(5): 697-709 (2023)- [j12]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): 1998-2015 (2023) - 2022
- [j11]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): 7 (2022) - [j10]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): 4162-4174 (2022) - 2021
- [j9]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): 458-464 (2021) - [j8]Leonid Komissarov, Robert Rüger, Matti Hellström, Toon Verstraelen:
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations. J. Chem. Inf. Model. 61(8): 3737-3743 (2021) - [j7]Leonid Komissarov, Toon Verstraelen:
Improving the Silicon Interactions of GFN-xTB. J. Chem. Inf. Model. 61(12): 5931-5937 (2021) - [c1]Michael Freitas Gustavo, Toon Verstraelen:
Reparameterization of Computational Chemistry Force Fields Using GloMPO (Globally Managed Parallel Optimization). LION 2021: 150-156
2010 – 2019
- 2018
- [j6]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): 999-1011 (2018) - [j5]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): 1779-1797 (2018) - 2015
- [j4]Louis Vanduyfhuys, Steven Vandenbrande, Toon Verstraelen, Rochus Schmid, Michel Waroquier, Veronique Van Speybroeck:
QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input. J. Comput. Chem. 36(13): 1015-1027 (2015) - 2010
- [j3]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): 1736-1750 (2010)
2000 – 2009
- 2008
- [j2]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): 1530-1541 (2008) - [j1]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): 2414-2424 (2008)
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