P
Patrick Bultinck
Researcher at Ghent University
Publications - 251
Citations - 8570
Patrick Bultinck is an academic researcher from Ghent University. The author has contributed to research in topics: Aromaticity & Vibrational circular dichroism. The author has an hindex of 44, co-authored 243 publications receiving 7450 citations. Previous affiliations of Patrick Bultinck include University of Pinar del Río & Johnson & Johnson Pharmaceutical Research and Development.
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Critical analysis and extension of the Hirshfeld atoms in molecules
TL;DR: The computational approach to the Hirshfeld atom in a molecule is critically investigated, and several difficulties are highlighted, and it is shown that these difficulties are mitigated by an alternative, iterative version, of the HirShfeld partitioning procedure.
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Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons
TL;DR: In this paper, a new measure of aromaticity is proposed, the so-called six-center bond index, which measures the extent of delocalized cyclic bonding in individual benzenoid rings of polycyclic aromatic hydrocarbons.
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A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or Raman optical activity.
Elke Debie,Ewoud De Gussem,Ewoud De Gussem,Rina K. Dukor,Wouter A. Herrebout,Laurence A. Nafie,Patrick Bultinck +6 more
TL;DR: A database of successful AC determinations is compiled along with neighbourhood similarity values between the experimental spectrum and computed spectra for both enantiomers allowing an interpretation of the reliability of their assignment.
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A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals
Peter A. Limacher,Paul W. Ayers,Paul A. Johnson,Stijn De Baerdemacker,Dimitri Van Neck,Patrick Bultinck +5 more
TL;DR: This work focuses on an approach where, in each geminal, only one of the orbitals in a reference Slater determinant is occupied, and gives good results for atoms and small molecules.
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Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index
Patrick Bultinck,Michel Rafat,Robert Ponec,Bart Van Gheluwe,Ramon Carbó-Dorca,Paul L. A. Popelier +5 more
TL;DR: Values for SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series.