Ghent University Academic Bibliography

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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 (UGent) , 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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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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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 (UGent) , 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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The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions

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

(2017) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(1). p.161-179
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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
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Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

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

(2017) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(12). p.5861-5873
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- journalArticle
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A practical guide to density matrix embedding theory in quantum chemistry

Sebastian Wouters (UGent) , Carlos A Jiménez-Hoyos, Qiming Sun and Garnet K-L Chan

(2016) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(6). p.2706-2719
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Improving the force field description of tyrosine-choline cation-π interactions : QM investigation of phenol-N(Me)₄⁺ interactions

Hanif M Khan, Cedric Grauffel, Ria Broer, Alexander D, Jr MacKerell, Remco Havenith (UGent) and Nathalie Reuter

(2016) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(11). p.5585-5595
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Minimal basis iterative stockholder : atoms in molecules for force-field development

Toon Verstraelen (UGent) , Steven Vandenbrande (UGent) , Farnaz Heidar-Zadeh, Louis Vanduyfhuys (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Paul W Ayers

(2016) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(8). p.3894-3912

Academic Bibliography

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

T3NS : three-legged tree tensor network states

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

The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions

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

Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

A practical guide to density matrix embedding theory in quantum chemistry

Improving the force field description of tyrosine-choline cation-π interactions : QM investigation of phenol-N(Me)₄⁺ interactions

Minimal basis iterative stockholder : atoms in molecules for force-field development

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