Ghent University Academic Bibliography

Your filters: cql: author="Ayers, Paul W" or (type any "bookEditor issueEditor" and editor="Ayers, Paul W")

Add to list
- Journal Article
- A1
- open access
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).
Add to list
- Journal Article
- A1
- open access
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
Add to list
- Journal Article
- A1
- open access
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 and Patrick Bultinck (UGent)

(2018) JOURNAL OF CHEMICAL PHYSICS. 148(8).
Add to list
Fuzzy atoms in molecules from Bregman divergences

Farnaz Heidar Zadeh (UGent) and Paul W Ayers

(2017) THEORETICAL CHEMISTRY ACCOUNTS. 136(8).
Add to list
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).
Add to list
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
Add to list
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
Add to list
- Journal Article
- A1
- open access
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
Add to list
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
Add to list
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

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

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

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

Fuzzy atoms in molecules from Bregman divergences

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

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

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

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

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

Contents

Support

Contact