Patrick Bultinck - researchr alias

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Viewing Publication 1 - 22 from 22

2022

Uncovering Clar's aromatic -sextet rule in the Hubbard model using Maximum Probability Domain PartitionsDaria Tolstykh, Laurent Lemmens, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck, Guillaume Acke. jcc, 43(7):457-464, 2022. [doi]

2018

Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positionsGuillaume Acke, Sofie Van Damme, Remco W. A. Havenith, Patrick Bultinck. jcc, 39(9):511-519, 2018. [doi]

2013

Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populationsPatrick Bultinck, Sofie Van Damme, Andrés Cedillo. jcc, 34(28):2421-2429, 2013. [doi]

Extending Hirshfeld-I to bulk and periodic materialsDanny E. P. Vanpoucke, Patrick Bultinck, Isabel Van Driessche. jcc, 34(5):405-417, 2013. [doi]

Reply to 'comment on "extending hirshfeld-I to bulk and periodic materials"'Danny E. P. Vanpoucke, Isabel Van Driessche, Patrick Bultinck. jcc, 34(5):422-427, 2013. [doi]

2011

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information lossDieter Ghillemijn, Patrick Bultinck, Dimitri Van Neck, Paul W. Ayers. jcc, 32(8):1561-1567, 2011. [doi]

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indicesWouter Heyndrickx, Pedro Salvador, Patrick Bultinck, Miquel Solà, Eduard Matito. jcc, 32(3):386-395, 2011. [doi]

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron densityDiederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier, Paul W. Ayers. jcc, 32(16):3485-3496, 2011. [doi]

Variational density matrix optimization using semidefinite programmingBrecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Paul W. Ayers, Patrick Bultinck. cphysics, 182(9):2025-2028, 2011. [doi]

A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrixBrecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Patrick Bultinck, Stijn De Baerdemacker. cphysics, 182(6):1235-1244, 2011. [doi]

2010

Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocalityStijn Fias, Sofie Van Damme, Patrick Bultinck. jcc, 31(12):2286-2293, 2010. [doi]

2009

Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzymeSofie Van Damme, Patrick Bultinck. jcc, 30(12):1749-1757, 2009. [doi]

2008

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbonsStijn Fias, Sofie Van Damme, Patrick Bultinck. jcc, 29(3):358-366, 2008. [doi]

2007

Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approachPatrick Bultinck, Robert Ponec, Ramon Carbó-Dorca. jcc, 28(1):152-160, 2007. [doi]

A new computer program for QSAR-analysis: ARTE-QSARSofie Van Damme, Patrick Bultinck. jcc, 28(11):1924-1928, 2007. [doi]

2006

Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure-Function Relationships for Auxin-like MoleculesNoel Ferro, Ana Gallegos, Patrick Bultinck, Hans-Jörg Jacobsen, Ramon Carbó-Dorca, Thomas Reinard. jcisd, 46(4):1751-1762, 2006. [doi]

Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM)Joaquim Chaves Martinez, Joan M. Barroso, Patrick Bultinck, Ramon Carbó-Dorca. jcisd, 46(4):1657-1665, 2006. [doi]

2003

Molecular Quantum Similarity Matrix Based Clustering of Molecules Using DendrogramsPatrick Bultinck, Ramon Carbó-Dorca. jcisd, 43(1):170-177, 2003. [doi]

Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum SimilarityPatrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy. jcisd, 43(4):1208-1217, 2003. [doi]

Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum ChemistryPatrick Bultinck, Tom Kuppens, Xavier Gironés, Ramon Carbó-Dorca. jcisd, 43(4):1143-1150, 2003. [doi]

Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization MethodPatrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere. jcisd, 43(2):422-428, 2003. [doi]

2002

Generate: A program for 3-D structure generation and conformational analysis of peptides and peptidomimeticsPatrick Bultinck, Stijn Augustynen, Hans W. Hilbers, Ed E. Moret, Jan P. Tollenaere. jcc, 23(7):746-754, 2002. [doi]

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