 | 2011 |
| 17 |  | Brecht Verstichel,
Helen van Aggelen,
Dimitri Van Neck,
Patrick Bultinck,
Stijn De Baerdemacker:
A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix.
Computer Physics Communications 182(6): 1235-1244 (2011) |
| 16 |  | 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) |
| 15 |  | 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) |
| 14 |  | Wouter Heyndrickx,
Pedro Salvador,
Patrick Bultinck,
Miquel Solà,
Eduard Matito:
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices.
Journal of Computational Chemistry 32(3): 386-395 (2011) |
| 13 |  | 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) |
| 2010 |
| 12 |  | Stijn Fias,
Sofie Van Damme,
Patrick Bultinck:
Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality.
Journal of Computational Chemistry 31(12): 2286-2293 (2010) |
| 2009 |
| 11 |  | Sofie Van Damme,
Patrick Bultinck:
Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.
Journal of Computational Chemistry 30(12): 1749-1757 (2009) |
| 2008 |
| 10 |  | Stijn Fias,
Sofie Van Damme,
Patrick Bultinck:
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons.
Journal of Computational Chemistry 29(3): 358-366 (2008) |
| 2007 |
| 9 |  | Patrick Bultinck,
Robert Ponec,
Ramon Carbó-Dorca:
Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach.
Journal of Computational Chemistry 28(1): 152-160 (2007) |
| 8 |  | Sofie Van Damme,
Patrick Bultinck:
A new computer program for QSAR-analysis: ARTE-QSAR.
Journal of Computational Chemistry 28(11): 1924-1928 (2007) |
| 2006 |
| 7 |  | Joaquim Chaves Martinez,
Joan M. Barroso,
Patrick Bultinck,
Ramon Carbó-Dorca:
Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM).
Journal of Chemical Information and Modeling 46(4): 1657-1665 (2006) |
| 6 |  | Noel Ferro,
Ana Gallegos,
Patrick Bultinck,
Hans-Jörg Jacobsen,
Ramon Carbó-Dorca,
Thomas Reinard:
Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure-Function Relationships for Auxin-like Molecules.
Journal of Chemical Information and Modeling 46(4): 1751-1762 (2006) |
| 2003 |
| 5 |  | Patrick Bultinck,
Ramon Carbó-Dorca:
Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms.
Journal of Chemical Information and Computer Sciences 43(1): 170-177 (2003) |
| 4 |  | Patrick Bultinck,
Wilfried Langenaeker,
Ramon Carbó-Dorca,
Jan P. Tollenaere:
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method.
Journal of Chemical Information and Computer Sciences 43(2): 422-428 (2003) |
| 3 |  | Patrick Bultinck,
Tom Kuppens,
Xavier Gironés,
Ramon Carbó-Dorca:
Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry.
Journal of Chemical Information and Computer Sciences 43(4): 1143-1150 (2003) |
| 2 |  | Patrick Bultinck,
Ramon Carbó-Dorca,
Christian Van Alsenoy:
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity.
Journal of Chemical Information and Computer Sciences 43(4): 1208-1217 (2003) |
| 2002 |
| 1 |  | Patrick Bultinck,
Stijn Augustynen,
Hans W. Hilbers,
Ed E. Moret,
Jan P. Tollenaere:
Generate: A program for 3-D structure generation and conformational analysis of peptides and peptidomimetics.
Journal of Computational Chemistry 23(7): 746-754 (2002) |