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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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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- open access
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
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eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations

Md Mahbubul Islam, Grigory Kolesov, Toon Verstraelen (UGent) , Efthimios Kaxiras and Adri CT van Duin

(2016) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(8). p.3463-3472
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When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory

Farnaz Heidar Zadeh (UGent) , Ramón Alain Miranda-Quintana, Toon Verstraelen (UGent) , Patrick Bultinck (UGent) and Paul W Ayers

(2016) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(12). p.5777-5787

Academic Bibliography

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

T3NS : three-legged tree tensor network states

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

eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations

When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory

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