Ghent University Academic Bibliography

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- Journal Article
- A1
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

(2023) MOLECULAR PHYSICS.
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- Book Chapter
Chemical response functions in (quasi-)degenerate states

Patrick Bultinck (UGent) and Carlos Cardenas

(2022) Conceptual density functional theory : towards a new chemical reactivity theory. 2. p.93-109
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- Journal Article
- A1
- open access
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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- Journal Article
- A1
- open access
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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- Journal Article
- A1
- open access
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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- Journal Article
- A1
- open access
Uncovering Clar's aromatic pi-sextet rule in the Hubbard model using Maximum Probability Domain Partitions

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

(2022) JOURNAL OF COMPUTATIONAL CHEMISTRY. 43(7). p.457-464
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- Journal Article
- A1
- open access
Uncovering phase transitions that underpin the flat-planes in the tilted Hubbard model using subsystems and entanglement measures

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

(2022) JOURNAL OF CHEMICAL PHYSICS. 156(24).
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- Journal Article
- A1
- open access
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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- Journal Article
- A1
- open access
GQCP : the Ghent quantum chemistry package

Laurent Lemmens (UGent) , Xeno De Vriendt (UGent) , Daria Van Hende (UGent) , Tobias Huysentruyt, Patrick Bultinck (UGent) and Guillaume Acke (UGent)

(2021) JOURNAL OF CHEMICAL PHYSICS. 155(8).
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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

Academic Bibliography

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

Chemical response functions in (quasi-)degenerate states

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?

Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states

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

Uncovering phase transitions that underpin the flat-planes in the tilted Hubbard model using subsystems and entanglement measures

Constrained iterative Hirshfeld charges : a variational approach

GQCP : the Ghent quantum chemistry package

Quantifying delocalization and static correlation errors by imposing (spin)population redistributions through constraints on atomic domains

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