Patrick Bultinck

22 papers Journal 22

Year	Rank	Type	Title / Venue / Authors
2022	J	`jnl`	Uncovering Clar's aromatic -sextet rule in the Hubbard model using Maximum Probability Domain Partitions. J. Comput. Chem. Daria Tolstykh, Laurent Lemmens, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck, Guillaume Acke
2018	J	`jnl`	Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions. J. Comput. Chem. Guillaume Acke, Sofie Van Damme, Remco W. A. Havenith, Patrick Bultinck
2013	J	`jnl`	Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populations. J. Comput. Chem. Patrick Bultinck, Sofie Van Damme, Andrés Cedillo
2013	J	`jnl`	Extending Hirshfeld-I to bulk and periodic materials. J. Comput. Chem. Danny E. P. Vanpoucke, Patrick Bultinck, Isabel Van Driessche
2013	J	`jnl`	Reply to 'comment on "extending hirshfeld-I to bulk and periodic materials"'. J. Comput. Chem. Danny E. P. Vanpoucke, Isabel Van Driessche, Patrick Bultinck
2011	J	`jnl`	A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix. Comput. Phys. Commun. Brecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Patrick Bultinck, Stijn De Baerdemacker
2011	J	`jnl`	A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. J. Comput. Chem. Dieter Ghillemijn, Patrick Bultinck, Dimitri Van Neck, Paul W. Ayers
2011	J	`jnl`	Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density. J. Comput. Chem. Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier, Paul W. Ayers
2011	J	`jnl`	Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices. J. Comput. Chem. Wouter Heyndrickx, Pedro Salvador, Patrick Bultinck, Miquel Solà, Eduard Matito
2011	J	`jnl`	Variational density matrix optimization using semidefinite programming. Comput. Phys. Commun. Brecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Paul W. Ayers, Patrick Bultinck
2010	J	`jnl`	Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality. J. Comput. Chem. Stijn Fias, Sofie Van Damme, Patrick Bultinck
2009	J	`jnl`	Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme. J. Comput. Chem. Sofie Van Damme, Patrick Bultinck
2008	J	`jnl`	Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons. J. Comput. Chem. Stijn Fias, Sofie Van Damme, Patrick Bultinck
2007	J	`jnl`	A new computer program for QSAR-analysis: ARTE-QSAR. J. Comput. Chem. Sofie Van Damme, Patrick Bultinck
2007	J	`jnl`	Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach. J. Comput. Chem. Patrick Bultinck, Robert Ponec, Ramon Carbó-Dorca
2006	J	`jnl`	Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure-Function Relationships for Auxin-like Molecules. J. Chem. Inf. Model. Noel Ferro, Ana Gallegos, Patrick Bultinck, Hans-Jörg Jacobsen, Ramon Carbó-Dorca, Thomas Reinard
2006	J	`jnl`	Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM). J. Chem. Inf. Model. Joaquim Chaves Martinez, Joan M. Barroso, Patrick Bultinck, Ramon Carbó-Dorca
2003	J	`jnl`	Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method. J. Chem. Inf. Comput. Sci. Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere
2003	J	`jnl`	Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms. J. Chem. Inf. Comput. Sci. Patrick Bultinck, Ramon Carbó-Dorca
2003	J	`jnl`	Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity. J. Chem. Inf. Comput. Sci. Patrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy
2003	J	`jnl`	Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry. J. Chem. Inf. Comput. Sci. Patrick Bultinck, Tom Kuppens, Xavier Gironés, Ramon Carbó-Dorca
2002	J	`jnl`	Generate: A program for 3-D structure generation and conformational analysis of peptides and peptidomimetics. J. Comput. Chem. Patrick Bultinck, Stijn Augustynen, Hans W. Hilbers, Ed E. Moret, Jan P. Tollenaere