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Toon Verstraelen

Ghent University

38H-index
179Paper Count
6.3KCitation Count
Published Papers 67
Publication Date
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STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations
errJournal of Chemical Information and Modeling
IF5.3
err2025-09-16
err0
errOAAI
errGözdenur Toraman; Dieter Fauconnier; Toon Verstraelen
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Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-08
err4
PREAI
errHeidar-Zadeh, Farnaz; Castillo-Orellana, Carlos; van Zyl, Maximilian; Pujal, Leila; Verstraelen, Toon; Bultinck, Patrick; Vohringer-Martinez, Esteban; Ayers, Paul W.
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GBasis : A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-07-30
err6
PREAI
errKim, Taewon David; Pujal, Leila; Richer, Michelle; van Zyl, Maximilian; Martinez-Gonzalez, Marco; Tehrani, Alireza; Chuiko, Valerii; Sanchez-Diaz, Gabriela; Sanchez, Wesley; Adams, William; Huang, Xiaomin; Kelly, Braden D.; Vohringer-Martinez, Esteban; Verstraelen, Toon; Heidar-Zadeh, Farnaz; Ayers, Paul W.
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Grid : A Python library for molecular integration, interpolation, differentiation, and more
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-05-03
err8
errOAAI
errTehrani, Alireza; Yang, Xiaotian Derrick; Martinez-Gonzalez, Marco; Pujal, Leila; Hernandez-Esparza, Raymundo; Chan, Matthew; Vohringer-Martinez, Esteban; Verstraelen, Toon; Ayers, Paul W.; Heidar-Zadeh, Farnaz
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The tale of HORTON: Lessons learned in a decade of scientific software development
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-04-23
err12
errOAAI
errChan, Matthew; Verstraelen, Toon; Tehrani, Alireza; Richer, Michelle; Yang, Xiaotian Derrick; Kim, Taewon David; Voehringer-Martinez, Esteban; Heidar-Zadeh, Farnaz; Ayers, Paul W.
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Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-04-19
err0
errOAAI
errDumortier, Loic; Chizallet, Celine; Creton, Benoit; de Bruin, Theodorus; Verstraelen, Toon
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Simple Molecular Model for Hydrated Silicate Ionic Liquids, a Realistic Zeolite Precursor
errCHEMISTRY OF MATERIALS
IF7
err2024-04-09
err0
errOAAI
errVekeman, Jelle; Vandenabeele, Dries; Doppelhammer, Nikolaus; Vandeurzen, Elisabeth; Breynaert, Eric; Kirschhock, Christine E. A.; Verstraelen, Toon
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The significance of fluctuating charges for molecular polarizability and dispersion coefficients
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-09-06
err3
errOAAI
errCheng, YingXing; Verstraelen, Toon
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DFT-Quality Adsorption Simulations in Metal-Organic Frameworks Enabled by Machine Learning Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-08-29
err32
errOAAI
errGoeminne, Ruben; Vanduyfhuys, Louis; Van Speybroeck, Veronique; Verstraelen, Toon
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An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-06-25
err10
errOAAI
errTehrani, Alireza; Anderson, James S. M.; Chakraborty, Debajit; Rodriguez-Hernandez, Juan I.; Thompson, David C.; Verstraelen, Toon; Ayers, Paul W.; Heidar-Zadeh, Farnaz
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Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert-Schmidt Independence Criterion
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-04-24
err1
errOAAI
errGustavo, Michael Freitas; Hellstroem, Matti; Verstraelen, Toon
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Impact of Ad Hoc Post-Processing Parameters on the Lubricant Viscosity Calculated with Equilibrium Molecular Dynamics Simulations
errLUBRICANTS
IF2.9
err2023-04-19
err4
errOAAI
errToraman, Goezdenur; Verstraelen, Toon; Fauconnier, Dieter
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Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
errNATURE COMMUNICATIONS
IF15.7
err2023-02-23
err25
errOAAI
errBocus, Massimo; Goeminne, Ruben; Lamaire, Aran; Cools-Ceuppens, Maarten; Verstraelen, Toon; Van Speybroeck, Veronique
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Machine learning potentials for metal-organic frameworks using an incremental learning approach
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2023-02-06
err60
errOAAI
errVandenhaute, Sander; Cools-Ceuppens, Maarten; DeKeyser, Simon; Verstraelen, Toon; Van Speybroeck, Veronique
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Quantum Free Energy Profiles for Molecular Proton Transfers
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-12-23
err3
errOAAI
errLamaire, Aran; Cools-Ceuppens, Maarten; Bocus, Massimo; Verstraelen, Toon; Van Speybroeck, Veronique
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errSave
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2022-11-28
err13
errOAAI
errKim, Taewon D.; Richer, M.; Sanchez-Diaz, Gabriela; Miranda-Quintana, Ramon Alain; Verstraelen, Toon; Heidar-Zadeh, Farnaz; Ayers, Paul W.
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A new framework for frequency-dependent polarizable force fields
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-09-26
err7
errOAAI
errCheng, YingXing; Verstraelen, Toon
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Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials
errCHEMISTRY OF MATERIALS
IF7
err2022-09-22
err15
errOAAI
errBraeckevelt, Tom; Goeminne, Ruben; Vandenhaute, Sander; Borgmans, Sander; Verstraelen, Toon; Steele, Julian A.; Roeffaers, Maarten B. J.; Hofkens, Johan; Rogge, Sven M. J.; Van Speybroeck, Veronique
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Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-08-12
err5
errOAAI
errGonzalez, Duvan; Macaya, Luis; Castillo-Orellana, Carlos; Verstraelen, Toon; Vogt-Geisse, Stefan; Vohringer-Martinez, Esteban
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Constrained iterative Hirshfeld charges: A variational approach
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-05-19
err8
errOAAI
errPujal, Leila; Van Zyl, Maximilian; Voehringer-Martinez, Esteban; Verstraelen, Toon; Bultinck, Patrick; Ayers, Paul W.; Heidar-Zadeh, Farnaz
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Research Directions

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Co-authors
Cooperation Journals
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Christian Serre
H-index: 140 · Papers: 764
S
Stefan Kaskel
H-index: 131 · Papers: 1.4K
A
Adri C. T. van Duin
H-index: 114 · Papers: 818
E
Efthimios Kaxiras
H-index: 106 · Papers: 934
J
Johan Hofkens
H-index: 106 · Papers: 961
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