Ghent University Academic Bibliography

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Validation of a coarse-grained Martini 3 model for molecular oxygen

Samaneh Davoudi (UGent) , Petteri A. Vainikka, Siewert J. Marrink and An Ghysels (UGent)

(2025) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 21(1). p.428-439
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Computational protocol for the spectral assignment of NMR resonances in covalent organic frameworks

Siebe Vanlommel (UGent) , Sander Borgmans (UGent) , C. Vinod Chandran, Sambhu Radhakrishnan, Pascal Van Der Voort (UGent) , Eric Breynaert and Veronique Van Speybroeck (UGent)

(2024) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 20(9). p.3823-3838
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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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Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime

Siddharth Ravichandran (UGent) , Mahsa Najafi, Ruben Goeminne (UGent) , Joeri F. M. Denayer, Veronique Van Speybroeck (UGent) and Louis Vanduyfhuys (UGent)

(2024) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 20(12). p.5225-5240
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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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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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OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking

Sander Borgmans (UGent) , Sven Rogge (UGent) , Louis Vanduyfhuys (UGent) and Veronique Van Speybroeck (UGent)

(2023) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 19(24). p.9032-9048
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Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix

Guillaume Acke (UGent) , Daria Van Hende (UGent) , Xeno De Vriendt (UGent) and Patrick Bultinck (UGent)

(2023) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 19(16). p.5418-5426
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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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Quantum free energy profiles for molecular proton transfers

Aran Lamaire (UGent) , Maarten Cools-Ceuppens (UGent) , Massimo Bocus (UGent) , Toon Verstraelen (UGent) and Veronique Van Speybroeck (UGent)

(2023) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 19(1). p.18-24

Academic Bibliography

Validation of a coarse-grained Martini 3 model for molecular oxygen

Computational protocol for the spectral assignment of NMR resonances in covalent organic frameworks

Managing expectations and imbalanced training data in reactive force field development : an application to water adsorption on alumina

Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime

Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method

Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion

OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking

Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix

DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials

Quantum free energy profiles for molecular proton transfers

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