Ghent University Academic Bibliography

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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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- Journal Article
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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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
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Three-legged tree tensor networks with SU(2) and molecular point group symmetry

Klaas Gunst (UGent) , Frank Verstraete (UGent) and Dimitri Van Neck (UGent)

(2019) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 15(5). p.2996-3007
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Ab initio evaluation of Henry coefficients using importance sampling

Steven Vandenbrande (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Toon Verstraelen (UGent)

(2018) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(12). p.6359-6369
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T3NS : three-legged tree tensor network states

Klaas Gunst (UGent) , Frank Verstraete (UGent) , Sebastian Wouters, Örs Legeza and Dimitri Van Neck (UGent)

(2018) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(4). p.2026-2033
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The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks

Sven Rogge (UGent) , Senne Caroes (UGent) , Ruben Demuynck, Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and An Ghysels (UGent)

(2018) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(3). p.1186-1197

Academic Bibliography

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

Analyzing the Behavior of Spin Phases in External Magnetic Fields by Means of Spin-Constrained States

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

Three-legged tree tensor networks with SU(2) and molecular point group symmetry

Ab initio evaluation of Henry coefficients using importance sampling

T3NS : three-legged tree tensor network states

The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks

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