Ghent University Academic Bibliography

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A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities

Kati Finzel (UGent) , Paul W Ayers and Patrick Bultinck (UGent)

(2018) THEORETICAL CHEMISTRY ACCOUNTS. 137(3).
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Method for making 2-electron response reduced density matrices approximately N-representable

Caitlin Lanssens (UGent) , Paul W Ayers, Dimitri Van Neck (UGent) , Stijn De Baerdemacker (UGent) , Klaas Gunst (UGent) and Patrick Bultinck (UGent)

(2018) JOURNAL OF CHEMICAL PHYSICS. 148(8).
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Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes

Farnaz Heidar-Zadeh, Paul W Ayers, Toon Verstraelen (UGent) , Ivan Vinogradov, Esteban Vohringer-Martinez and Patrick Bultinck (UGent)

(2018) JOURNAL OF PHYSICAL CHEMISTRY A. 122(17). p.4219-4245
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Fuzzy atoms in molecules from Bregman divergences

Farnaz Heidar Zadeh (UGent) and Paul W Ayers

(2017) THEORETICAL CHEMISTRY ACCOUNTS. 136(8).
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Hirshfeld partitioning from non-extensive entropies

Farnaz Heidar Zadeh (UGent) , Ivan Vinogradov and Paul W Ayers

(2017) THEORETICAL CHEMISTRY ACCOUNTS. 136(4).
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Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

Farnaz Heidar Zadeh (UGent) , Paul W Ayers and Patrick Bultinck (UGent)

(2017) JOURNAL OF MOLECULAR MODELING. 23(12).
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Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM

Sandra Rabi, Anand HG Patel, Steven K Burger, Toon Verstraelen (UGent) and Paul W Ayers

(2017) STRUCTURAL CHEMISTRY. 28(5). p.1501-1511
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Going beyond the three-state ensemble model : the electronic chemical potential and Fukui function for the general case

Marco Franco-Pérez, Farnaz Heidar Zadeh (UGent) , Paul W Ayers, José L Gázquez and Alberto Vela

(2017) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 19(18). p.11588-11602
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Strategies for extending geminal-based wavefunctions : open shells and beyond

Paul A Johnson, Peter A Limacher, Taewon D Kim, Michael Richer, Ramon Alain Miranda-Quintana, Farnaz Heidar Zadeh (UGent) , Paul W Ayers, Patrick Bultinck (UGent) , Stijn De Baerdemacker (UGent) and Dimitri Van Neck (UGent)

(2017) COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1116. p.207-219
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Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

Carlos Cárdenas, Farnaz Heidar Zadeh (UGent) and Paul W Ayers

(2016) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 18(36). p.25721-25734

Academic Bibliography

A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities

Method for making 2-electron response reduced density matrices approximately N-representable

Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes

Fuzzy atoms in molecules from Bregman divergences

Hirshfeld partitioning from non-extensive entropies

Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM

Going beyond the three-state ensemble model : the electronic chemical potential and Fukui function for the general case

Strategies for extending geminal-based wavefunctions : open shells and beyond

Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

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