Ghent University Academic Bibliography

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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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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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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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Membrane permeability: characteristic times and lengths for oxygen, and a simulation-based test of the inhomogeneous solubility-diffusion model

Oriana De Vos (UGent) , Richard Venable, Tanja Van Hecke (UGent) , Gerhard Hummer, Richard Pastor and An Ghysels (UGent)

(2018) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(7). p.3811-3824
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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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Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

Ruben Demuynck, Jelle Wieme (UGent) , Sven Rogge (UGent) , Karen Dedecker (UGent) , Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2018) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(11). p.5511-5526
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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
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Position-dependent diffusion tensors in anisotropic media from simulation : oxygen transport in and through membranes

An Ghysels (UGent) , Richard M Venable, Richard W Pastor and Gerhard Hummer

(2017) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(6). p.2962-2976

Academic Bibliography

Reduced common molecular orbital basis for nonorthogonal configuration interaction

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

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

Membrane permeability: characteristic times and lengths for oxygen, and a simulation-based test of the inhomogeneous solubility-diffusion model

Ab initio evaluation of Henry coefficients using importance sampling

Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

T3NS : three-legged tree tensor network states

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

Position-dependent diffusion tensors in anisotropic media from simulation : oxygen transport in and through membranes

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