Ghent University Academic Bibliography

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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
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Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert–Schmidt Independence Criterion

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

(2023) Journal of Chemical Theory and Computation. 19(9). p.2557-2573
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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.
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Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states

Laurent Lemmens (UGent) , Xeno De Vriendt (UGent) , Patrick Bultinck (UGent) and Guillaume Acke (UGent)

(2022) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 18(6). p.3364-3376
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Modeling electronic response properties with an explicit-electron machine learning potential

Maarten Cools-Ceuppens (UGent) , Joni Dambre (UGent) and Toon Verstraelen (UGent)

(2022) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 18(3). p.1672-1691
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Q-Force : quantum mechanically augmented molecular force fields

Selim Sami, Maximilian F. S. J. Menger, Shirin Faraji, Ria Broer and Remco Havenith (UGent)

(2021) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 17(8). p.4946-4960
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Quantifying delocalization and static correlation errors by imposing (spin)population redistributions through constraints on atomic domains

Xeno De Vriendt (UGent) , Laurent Lemmens (UGent) , Stijn De Baerdemacker (UGent) , Patrick Bultinck (UGent) and Guillaume Acke (UGent)

(2021) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 17(11). p.6808-6818
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Reduced common molecular orbital basis for nonorthogonal configuration interaction

R. K. Kathir, Coen de Graaf, Ria Broer and Remco Havenith (UGent)

(2020) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 16(5). p.2941-2951
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ReaxFF parameter optimization with Monte-Carlo and evolutionary algorithms : guidelines and insights

Ganna Shchygol (UGent) , Alexei Yakovlev, Tomáš Trnka, Adri CT van Duin and Toon Verstraelen (UGent)

(2019) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 15(12). p.6799-6812
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Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations

Venkat Kapil, Jelle Wieme (UGent) , Steven Vandenbrande (UGent) , Aran Lamaire (UGent) , Veronique Van Speybroeck (UGent) and Michele Ceriotti

(2019) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 15(5). p.3237-3249

Academic Bibliography

Quantum free energy profiles for molecular proton transfers

Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert–Schmidt Independence Criterion

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

Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states

Modeling electronic response properties with an explicit-electron machine learning potential

Q-Force : quantum mechanically augmented molecular force fields

Quantifying delocalization and static correlation errors by imposing (spin)population redistributions through constraints on atomic domains

Reduced common molecular orbital basis for nonorthogonal configuration interaction

ReaxFF parameter optimization with Monte-Carlo and evolutionary algorithms : guidelines and insights

Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations

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