Patrick Bultinck

According to our database1, Patrick Bultinck authored at least 21 papers between 2002 and 2018.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of five.

Timeline

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PhD thesis 
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Bibliography

2018
Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions.
Journal of Computational Chemistry, 2018

2013
Reply to 'comment on "extending hirshfeld-I to bulk and periodic materials"'.
Journal of Computational Chemistry, 2013

Extending Hirshfeld-I to bulk and periodic materials.
Journal of Computational Chemistry, 2013

Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populations.
Journal of Computational Chemistry, 2013

2011
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, 2011

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices.
Journal of Computational Chemistry, 2011

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss.
Journal of Computational Chemistry, 2011

A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix.
Comput. Phys. Commun., 2011

Variational density matrix optimization using semidefinite programming.
Comput. Phys. Commun., 2011

2010
Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality.
Journal of Computational Chemistry, 2010

2009
Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.
Journal of Computational Chemistry, 2009

2008
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons.
Journal of Computational Chemistry, 2008

2007
A new computer program for QSAR-analysis: ARTE-QSAR.
Journal of Computational Chemistry, 2007

Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach.
Journal of Computational Chemistry, 2007

2006
Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM).
Journal of Chemical Information and Modeling, 2006

Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure-Function Relationships for Auxin-like Molecules.
Journal of Chemical Information and Modeling, 2006

2003
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method.
Journal of Chemical Information and Computer Sciences, 2003

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, 2003

Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity.
Journal of Chemical Information and Computer Sciences, 2003

Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms.
Journal of Chemical Information and Computer Sciences, 2003

2002
Generate: A program for 3-D structure generation and conformational analysis of peptides and peptidomimetics.
Journal of Computational Chemistry, 2002


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