Academic Bibliography

Search 200 years of publications by Ghent University researchers.

prof. dr. ir. Toon Verstraelen

Faculty of Sciences > Department of Physics and astronomy

ORCID iD: 0000-0001-9288-5608

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- Journal Article
- A1
- open access
Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method

Farnaz Heidar-Zadeh, Carlos Castillo-Orellana, Maximilian van Zyl, Leila Pujal, Toon Verstraelen (UGent) , Patrick Bultinck (UGent) , Esteban Vöhringer-Martinez and Paul W. Ayers

(2024) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 20(22). p.9939-9953
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- A1
- open access
The tale of HORTON : lessons learned in a decade of scientific software development

Matthew Chan, Toon Verstraelen (UGent) , Alireza Tehrani, Michelle Richer, Xiaotian Derrick Yang, Taewon David Kim, Esteban Vöhringer-Martinez, Farnaz Heidar Zadeh (UGent) and Paul W. Ayers

(2024) JOURNAL OF CHEMICAL PHYSICS. 160(16).
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Simple molecular model for hydrated silicate ionic liquids, a realistic zeolite precursor

Jelle Vekeman (UGent) , Dries Vandenabeele, Nikolaus Doppelhammer, Elisabeth Vandeurzen, Eric Breynaert, Christine E. A. Kirschhock and Toon Verstraelen (UGent)

(2024) CHEMISTRY OF MATERIALS. 36(8). p.3886-3897
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Managing expectations and imbalanced training data in reactive force field development : an application to water adsorption on alumina

Loïc Dumortier (UGent) , Céline Chizallet, Benoit Creton, Theodorus de Bruin and Toon Verstraelen (UGent)

(2024) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 20(9). p.3779-3797
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- A1
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The significance of fluctuating charges for molecular polarizability and dispersion coefficients

YingXing Cheng (UGent) and Toon Verstraelen (UGent)

(2023) JOURNAL OF CHEMICAL PHYSICS. 159(9).
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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials

Ruben Goeminne (UGent) , Louis Vanduyfhuys (UGent) , Veronique Van Speybroeck (UGent) and Toon Verstraelen (UGent)

(2023) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 19(18). p.6313-6325
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- A1
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Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion

Michael Freitas Gustavo, Matti Hellström and Toon Verstraelen (UGent)

(2023) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 19(9). p.2557-2573
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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 (UGent) , Paul W. Ayers and Farnaz Heidar Zadeh (UGent)

(2023) JOURNAL OF COMPUTATIONAL CHEMISTRY. 44(25). p.1998-2015
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- Conference Paper
- C3
The influence of heuristic and ad-hoc choices on the determination of lubricant viscosities from equilibrium molecular dynamics simulations

Gözdenur Toraman (UGent) , Toon Verstraelen (UGent) and Dieter Fauconnier (UGent)

(2023) SICT 2023, Plasma Tech 2023, Tribology 2023 joint conferences, Book of Abstracts. p.123-123
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- A1
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A reactive molecular dynamics study of chlorinated organic compounds : part II : a ChemTraYzer study of chlorinated dibenzofuran formation and decomposition processes

Lukas Krep, Felix Schmalz, Florian Solbach, Leonid Maximowitsch Komissarov, Thomas Nevolianis, Wassja A. Kopp, Toon Verstraelen (UGent) and Kai Leonhard

(2023) CHEMPHYSCHEM. 24(7).

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