 | 2011 |
| 5 |  | Brecht Verstichel,
Helen van Aggelen,
Dimitri Van Neck,
Paul W. Ayers,
Patrick Bultinck:
Variational density matrix optimization using semidefinite programming.
Computer Physics Communications 182(9): 2025-2028 (2011) |
| 4 |  | Steven K. Burger,
Paul W. Ayers:
Empirical prediction of protein pKavalues with residue mutation.
Journal of Computational Chemistry 32(10): 2140-2148 (2011) |
| 3 |  | Diederik Vanfleteren,
Dieter Ghillemijn,
Dimitri Van Neck,
Patrick Bultinck,
Michel Waroquier,
Paul W. Ayers:
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density.
Journal of Computational Chemistry 32(16): 3485-3496 (2011) |
| 2 |  | Dieter Ghillemijn,
Patrick Bultinck,
Dimitri Van Neck,
Paul W. Ayers:
A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss.
Journal of Computational Chemistry 32(8): 1561-1567 (2011) |
| 2009 |
| 1 |  | Juan I. Rodríguez,
Andreas M. Köster,
Paul W. Ayers,
Ana Santos-Valle,
Alberto Vela,
Gabriel Merino:
An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces.
Journal of Computational Chemistry 30(7): 1082-1092 (2009) |