Patrick Bultinck

Ghent University

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Dimitri Van Neck

Ghent University

Paul W. Ayers

McMaster University

Wouter Herrebout

University of Antwerp

Sofie Van Damme

Ghent University

Guillaume Acke

Ghent University

Ramon Carbó‐Dorca

University of Girona

Stijn De Baerdemacker

University of New Brunswick

Stijn Fias

Vrije Universiteit Brussel

Robert Ponec

Czech Academy of Sciences, Institute of Chemical Process Fundamentals

Helen van Aggelen

Zogenix (United States)

Cooperative Institutions

Ghent University

124

University of Antwerp

Ghent University Hospital

Centre National de la Recherche Scientifique

Vrije Universiteit Brussel

University of Girona

McMaster University

Indian Institute of Technology Kharagpur

KU Leuven

Janssen (Belgium)

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Tetravalent Doping of CeO₂: The Impact of Valence Electron Character on Group IV Dopant Influence

Journal of the American Ceramic Society (2013)

Danny E. P. Vanpoucke Stefaan Cottenier Véronique Van Speybroeck Isabel Van Driessche Patrick Bultinck

Fluorite CeO 2 doped with group IV elements is studied within the density functional theory ( DFT ) and DFT + U framework. Concentration‐dependent formation energies are calculated for Ce 1− x Z x O 2 (Z = C, Si , Ge , Sn , Pb , Ti , Zr , Hf ) with 0 ≤ x ≤ 0.25 and a roughly decreasing trend with ionic radius is observed. The influence of the valence and near valence electronic configuration is discussed, indicating the importance of filled d and f shells near the Fermi level for all properties investigated. A clearly different behavior of group IVa and IVb dopants is observed: the former are more suitable for surface modifications and the latter are more suitable for bulk modifications. For the entire set of group IV dopants, there exists an inverse relation between the change, due to doping, of the bulk modulus, and the thermal expansion coefficients. Hirshfeld‐I atomic charges show that charge‐transfer effects due to doping are limited to the nearest‐neighbor oxygen atoms.

Ionic radius

Atomic radius

Valence electron

10.1111/jace.12650

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Citations (38)

Negative Fukui functions: New insights based on electronegativity equalization

The Journal of Chemical Physics (2003)

Patrick Bultinck Ramon Carbó‐Dorca Wilfried Langenaeker

Fukui functions have been calculated for large numbers of organic molecules, and were found to always be positive. Numeric and algebraic considerations allowed the identification of several boundary conditions for negative values for Fukui functions. Negative Fukui functions are found to be very unlikely, except when very short interatomic distances are present. Recent hypotheses concerning the occurrence of negative Fukui functions are strongly supported by the present approach.

Fukui function

Identification

Electronegativity

10.1063/1.1542875

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Chemical Space of Auxins, their Multi-Phenomenology and Multiple Protein Interaction

Noel Ferro Patrick Bultinck Thomas Bredow Thomas Reinard

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Chemistry in solids: extending the Hirshfeld-I method

Danny E. P. Vanpoucke Patrick Bultinck Isabel Van Driessche

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Chemical concepts in momentum space

Patrick Bultinck Jelle Vandenbussche

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SOLUTE INDUCED SOLVENT CHIRALITY: A QUANTUM CHEMICAL AND VIBRATIONAL CIRCULAR DICHROISM STUDY

Elke Debie Patrick Bultinck Wouter Herrebout

Chirality

Vibrational Circular Dichroism

Quantum chemical

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CCDC 1480524: Experimental Crystal Structure Determination

The Cambridge Structural Database (2016)

Michal Kohout Jelle Vandenbussche Alexander Roller Jiří Tůma Jonathan Bogaerts

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccdc.csd.cc1lplvq

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Local Aromaticity in Polycyclic Aromatic Hydrocarbons: Electron Delocalization versus Magnetic Indices

Chemistry - A European Journal (2006)

Patrick Bultinck Stijn Fias Robert Ponec

Electron Delocalization

Polycyclic aromatic hydrocarbon

10.1002/chem.600541

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Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure−Function Relationships for Auxin−like Molecules

Journal of Chemical Information and Modeling (2006)

Noel Ferro Ana Gallegos Patrick Bultinck Hans‐Jörg Jacobsen Ramon Carbó‐Dorca

Auxins are defined mainly by a set of physiological actions, but the structure-effect relationship still is based on chemical intuition. Currently a well-defined auxin molecular structure is not available. The existence of different auxin binding proteins and mechanisms of auxin action, the wide diversity of the auxin molecules, and the pleiotropic effects of auxin imply a completely different mechanism as described for the animal hormone concept. Here, we present a computational approach dealing with semiempirical optimizations of the auxin molecules themselves, which represent a number of about 250 different chemical structures. Our approach uses molecular quantum similarity measures and additional quantum variables for the analysis of auxin-like molecules. The finding of similarities in molecules by focusing basically on their electron structure results in new insights in the relationship of the different auxin groups. Additional statistical analysis allows the identification of relationships between similarity groups and their biological activity, respectively. It is postulated that the auxin-like molecular recognition depends more on specific molecular assembling states than on a specific ring system or side chain.

Quantum chemical

10.1021/ci050491c

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A selected ion flow tube study of the reactions of H3O+, NO+ and O2+ with some oxygenated biogenic volatile organic compounds

International Journal of Mass Spectrometry (2005)

Crist Amelynck Niels Schoon Tom Kuppens Patrick Bultinck E. Arijs

Nerol

Camphor

10.1016/j.ijms.2005.08.010

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Citations (33)