Ghent University Academic Bibliography

Your filters: cql: author exact F4C13516-F0ED-11E1-A9DE-61C894A0A6B4

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Quantum information patterns between atoms in a molecule

Daria Van Hende (UGent) , Ruben Van der Stichelen (UGent) , Patrick Bultinck (UGent) and Guillaume Acke (UGent)

(2024) CHEMISTRY-A EUROPEAN JOURNAL. 30(60).
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Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method

Farnaz Heidar-Zadeh, Carlos Castillo-Orellana, Maximilian van Zyl, Leila Pujal, Toon Verstraelen (UGent) , Patrick Bultinck (UGent) , Esteban Vöhringer-Martinez and Paul W. Ayers

(2024) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 20(22). p.9939-9953
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- A2
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Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states

Xeno De Vriendt (UGent) , John De Vos (UGent) , Stijn De Baerdemacker (UGent) , Patrick Bultinck (UGent) and Guillaume Acke (UGent)

(2023) MOLECULAR PHYSICS. 121(9-10).
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Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning

Tom Vermeyen (UGent) , Ana Cunha, Patrick Bultinck (UGent) and Wouter Herrebout

(2023) COMMUNICATIONS CHEMISTRY. 6(1).
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- Book Chapter
- open access
Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model

Stijn De Baerdemacker, Amir Ayati, Hugh G. A. Burton, Xeno De Vriendt (UGent) , Patrick Bultinck (UGent) and Guillaume Acke (UGent)

(2023) In Advances in Quantum Chemistry 88. p.161-182
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Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix

Guillaume Acke (UGent) , Daria Van Hende (UGent) , Xeno De Vriendt (UGent) and Patrick Bultinck (UGent)

(2023) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 19(16). p.5418-5426
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Constrained iterative Hirshfeld charges : a variational approach

Leila Pujal, Maximilian Van Zyl, Esteban Vöhringer-Martinez, Toon Verstraelen (UGent) , Patrick Bultinck (UGent) , Paul W. Ayers and Farnaz Heidar-Zadeh

(2022) JOURNAL OF CHEMICAL PHYSICS. 156(19).
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Near-exact treatment of seniority-zero ground and excited states with a Richardson-Gaudin mean-field

Charles-Émile Fecteau (UGent) , Samuel Cloutier, Jean-David Moisset, Jeremy Boulay, Patrick Bultinck (UGent) , Alexandre Faribault and Paul A. Johnson

(2022) JOURNAL OF CHEMICAL PHYSICS. 156(19).
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Three-dimensional fully pi-conjugated macrocycles : when 3D-aromatic and when 2D-aromatic-in-3D?

Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck (UGent) , Miquel Sola and Henrik Ottosson

(2022) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 144(19). p.8560-8575
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Uncovering Clar's aromatic pi-sextet rule in the Hubbard model using Maximum Probability Domain Partitions

Daria Van Hende (UGent) , Laurent Lemmens, Stijn De Baerdemacker, Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) and Guillaume Acke (UGent)

(2022) JOURNAL OF COMPUTATIONAL CHEMISTRY. 43(7). p.457-464

Academic Bibliography

Quantum information patterns between atoms in a molecule

Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method

Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states

Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning

Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model

Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix

Constrained iterative Hirshfeld charges : a variational approach

Near-exact treatment of seniority-zero ground and excited states with a Richardson-Gaudin mean-field

Three-dimensional fully pi-conjugated macrocycles : when 3D-aromatic and when 2D-aromatic-in-3D?

Uncovering Clar's aromatic pi-sextet rule in the Hubbard model using Maximum Probability Domain Partitions

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