Ghent University Academic Bibliography

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- Book Chapter
Reactivity of aziridinium salts in different solvents unraveled by a combined theoretical and experimental approach

Hannelore Goossens (UGent) , Dietmar Hertsen, Karen Mollet (UGent) , Saron Catak (UGent) , Matthias D'hooghe (UGent) , Frank De Proft, Paul Geerlings, Norbert De Kimpe (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2014) Structure, bonding and reactivity of heterocyclic compounds. In Topics in Heterocyclic Chemistry 38. p.1-34
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trans effect and trans influence: importance of metal mediated ligand-ligand repulsion

Balazs Pinter, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , Paul Geerlings and Frank De Proft

(2013) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 15(40). p.17354-17365
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Trans effect: withdrawing electrons from the reactive region

Balazs Pinter, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , Paul Geerlings and Frank De Proft

(2012) Challenges in Density Matrix and Density Functional Theory, Abstracts. p.P28-P28
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- Journal Article
- A1
- open access
Assessment of atomic charge models for gas-phase computations on polypeptides

Toon Verstraelen (UGent) , Ewald Pauwels (UGent) , Frank De Proft, Veronique Van Speybroeck (UGent) , Paul Geerlings and Michel Waroquier (UGent)

(2012) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 8(2). p.661-676
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Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics

Karen Hemelsoet (UGent) , Freija De Vleeschouwer, Veronique Van Speybroeck (UGent) , Frank De Proft, Paul Geerlings and Michel Waroquier (UGent)

(2011) CHEMPHYSCHEM. 12(6). p.1100-1108
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- Conference Paper
- C3
- open access
Reactivity of three-membered heterocyclic rings with respect to sodium methoxide

Hannelore Goossens (UGent) , Saron Catak (UGent) , Frank De Proft, Paul Geerlings, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) Applications of Density Functional Theory in Chemistry and Physics, 14th International conference, Abstracts. p.44-44
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- Journal Article
- A1
Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study

Hannelore Goossens (UGent) , Karel Vervisch (UGent) , Saron Catak (UGent) , Sonja Stanković (UGent) , Matthias D'hooghe (UGent) , Frank De Proft, Paul Geerlings, Norbert De Kimpe (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) JOURNAL OF ORGANIC CHEMISTRY. 76(21). p.8698-8709
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Alternative Kullback-Leibler information entropy for enantiomers

Sara Janssens, Patrick Bultinck (UGent) , Alex Borgoo, Christian Van Alsenoy and Paul Geerlings

(2010) JOURNAL OF PHYSICAL CHEMISTRY A. 114(1). p.640-645
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- Conference Paper
- C3
- open access
Information theoretical study of the chirality of enantiomers

Sara Janssens, Alex Borgoo, Christian Van Alsenoy, Patrick Bultinck (UGent) and Paul Geerlings

(2009) Molecular Properties, Conference abstracts.
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- Conference Paper
- C3
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Investigation of the chirality of enantiomers through information theory

Sara Janssens, Alex Borgoo, Patrick Bultinck (UGent) , Christian Van Alsenoy and Paul Geerlings

(2009) Abstracts XIIIth International Congress of Quantum Chemistry. p.A49-A49

Academic Bibliography

Reactivity of aziridinium salts in different solvents unraveled by a combined theoretical and experimental approach

trans effect and trans influence: importance of metal mediated ligand-ligand repulsion

Trans effect: withdrawing electrons from the reactive region

Assessment of atomic charge models for gas-phase computations on polypeptides

Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics

Reactivity of three-membered heterocyclic rings with respect to sodium methoxide

Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study

Alternative Kullback-Leibler information entropy for enantiomers

Information theoretical study of the chirality of enantiomers

Investigation of the chirality of enantiomers through information theory

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