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2020 – today
- 2022
[j22]Daria Tolstykh
, Laurent Lemmens, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck, Guillaume Acke:
Uncovering Clar's aromatic -sextet rule in the Hubbard model using Maximum Probability Domain Partitions. J. Comput. Chem. 43(7): 457-464 (2022)
2010 – 2019
- 2018
- [j21]Guillaume Acke, Sofie Van Damme, Remco W. A. Havenith, Patrick Bultinck:
Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions. J. Comput. Chem. 39(9): 511-519 (2018) - 2013
- [j20]Danny E. P. Vanpoucke, Patrick Bultinck, Isabel Van Driessche:
Extending Hirshfeld-I to bulk and periodic materials. J. Comput. Chem. 34(5): 405-417 (2013) - [j19]Danny E. P. Vanpoucke, Isabel Van Driessche, Patrick Bultinck:
Reply to 'comment on "extending hirshfeld-I to bulk and periodic materials"'. J. Comput. Chem. 34(5): 422-427 (2013) - [j18]Patrick Bultinck, Sofie Van Damme, Andrés Cedillo:
Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populations. J. Comput. Chem. 34(28): 2421-2429 (2013) - 2011
- [j17]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. Comput. Phys. Commun. 182(6): 1235-1244 (2011) - [j16]Brecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Paul W. Ayers, Patrick Bultinck:
Variational density matrix optimization using semidefinite programming. Comput. Phys. Commun. 182(9): 2025-2028 (2011) - [j15]Wouter Heyndrickx, Pedro Salvador, Patrick Bultinck, Miquel Solà, Eduard Matito:
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices. J. Comput. Chem. 32(3): 386-395 (2011) - [j14]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. J. Comput. Chem. 32(8): 1561-1567 (2011) - [j13]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. J. Comput. Chem. 32(16): 3485-3496 (2011) - 2010
- [j12]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. J. Comput. Chem. 31(12): 2286-2293 (2010)
2000 – 2009
- 2009
- [j11]Sofie Van Damme, Patrick Bultinck:
Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme. J. Comput. Chem. 30(12): 1749-1757 (2009) - 2008
- [j10]Stijn Fias, Sofie Van Damme, Patrick Bultinck:
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons. J. Comput. Chem. 29(3): 358-366 (2008) - 2007
- [j9]Patrick Bultinck, Robert Ponec, Ramon Carbó-Dorca:
Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach. J. Comput. Chem. 28(1): 152-160 (2007) - [j8]Sofie Van Damme, Patrick Bultinck:
A new computer program for QSAR-analysis: ARTE-QSAR. J. Comput. Chem. 28(11): 1924-1928 (2007) - 2006
- [j7]Joaquim Chaves Martinez, Joan M. Barroso, Patrick Bultinck, Ramon Carbó-Dorca:
Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM). J. Chem. Inf. Model. 46(4): 1657-1665 (2006) - [j6]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. J. Chem. Inf. Model. 46(4): 1751-1762 (2006) - 2003
- [j5]Patrick Bultinck, Ramon Carbó-Dorca:
Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms. J. Chem. Inf. Comput. Sci. 43(1): 170-177 (2003) - [j4]Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere:
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method. J. Chem. Inf. Comput. Sci. 43(2): 422-428 (2003) - [j3]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. J. Chem. Inf. Comput. Sci. 43(4): 1143-1150 (2003) - [j2]Patrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy:
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity. J. Chem. Inf. Comput. Sci. 43(4): 1208-1217 (2003) - 2002
- [j1]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. J. Comput. Chem. 23(7): 746-754 (2002)
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