PhD THESES

promotor P. Geerlings unless otherwise stated

 

 

42. T. Woller

"Design of molecular switches based on expanded Porphyrins: Computational and Conceptual aspects."

Promotor Prof. F. De Proft and Prof. M. Alonso of the thesis to be presented at the VUB

 

41. S. Verlinden

„Exploration of 1,3-diyne synthesis and reactivity for applications in heterocyclic and peptidomimetic chemistry”

Promotor Prof. F. De Proft together with Prof. G. Verniest and Prof. S. Ballet of the thesis to be presented at the VUB

 

40. J. Teunissen

"Fundamental and Applied Aspects of Inverse Molecular Design."

Promotor Prof. F. De Proft, together with Dr. F. De Vleeschouwer, of the thesis to be presented at the VUB.


39. Y. Geboes

"An experimental and theoretical study into the competition between halogen bonding and hydrogen bonding.“

Promotor Prof. F. De Proft - joint PhD with University of Antwerp - Prof. W. Herrebout

 

38. T. Stuyver

" Qualitative insights into conduction in molecular electronic devices using the Source -and -Sink potential method and density functional theory based concepts."

Promotor together with Prof. F. De Proft and Dr. S. Fias, of the thesis to be presented at the VUB


37. L. van Bergen,

"Insights into the architectural design of the active site of AhpE peroxiredoxin through an
experimental and computational approach".

Promotor F. De Proft, together with Prof. J. Messens and M. Alonso, of the thesis presented at the VUB, February 3, 2017.


36. M. Van Raemdonck,

"Seniority as a tool for truncating configuration interaction wave functions, and constructing pair Hamiltonians."

Promotor F. De Proft, together with Prof. P. Bultinck , D. Van Neck , S. De Baerdemacker of the thesis presented at UGent, september 30, 2016 

 

35. Z. Boisdenghien,

"Theoretical Developments in Conceptual Density Functional Theory: the Linear Response Function and Time Dependent DFT".

Promotor together with Prof. F. De Proft and Dr. S. Fias, of the thesis presented at the VUB, December 18, 2015.

 

34. S. Güryel,

"Theoretical Study of the Chemical and Physical Properties of Graphene".

Promotor together with Prof. F. De Proft and Prof. G. Van Lier, of the thesis presented at the VUB, September 10, 2015 .

 

33. G. Skara,

"Understanding Electronic and Structural Effects in Homogeneous and Heterogeneous Catalysis: a Conceptual and Computational Quantum Chemical Approach ".

Promotor together with Prof. F. De Proft, of the thesis presented at the VUB, April 29, 2016.

 

32. N. Van den Brande,

"Organic photovoltaics: development of novel methodologies for the study of phase transformations and charge transfer. Fast scanning chip calorimetry and time-dependent density functional theory".

Promotor together with Prof. B. Van Mele, of the thesis presented at the VUB May 26, 2015.

 

31. L. Broeckaert,

"Quantumchemical and NMR Spectroscpie Study on Compounds involving heavy divalent Group IV elements ".

Promotor together with Prof. R. Willem and Prof. De Proft, of the thesis presented at the VUB, September 12, 2013.

 

30. J. V. Correa,

"Theoretical Study of Chemical Reactions and Reactivity of Molecular Systems".

Promotor Prof. A. Toro-Labbé (Pontificia Universidad Catolica de Chile, Santiago (Chile) of this VUB-PUC joint thesis presented in Santiago (joint VUB/Santiago Ph.D.). January 9, 2012.

 

29. T. Fievez,

"Use of Density Functional Theory Based Reactivity Descriptors in the Study of Surfaces and Solids".

Promotor together with Prof. F. De Proft, of the thesis presented at the VUB. December 22, 2011.

 

28. K. Kersemans,

"Development of new radiofluorinated methylphenylalanine analoques for tumour imaging with PET".

Promotor , together with Em. Prof. J. Mertens, of the thesis presented at the VUB, January 21, 2011

 

27. N. Sablon,

"Developments in Conceptual Density Functional Theory: Functional Derivatives, Relativistic Effects and Temporary Anions ".

Promotor , together with Prof. F. De Proft, of the thesis presented at the VUB, December 17, 2010.

 

26. S. Janssens,

"A Density Functional and Information Theory Based Study of the Dissimilarity of Enantiomers ".

Promotor , of the thesis presented at the VUB, December 3, 2010

.

25. J. Moens,

"A DFT Investigation of Transition Metal Redox Reactions: a conceptual DFT and ab initio molecular dynamics approach ".

Promotor together with Prof. F. De Proft, of the thesis presented at the VUB, September 17, 2010.

 

24. F. De Vleeschouwer,

"Spin Polarized Conceptual DFT : Concepts and Applications in Radical Chemistry ".

Promotor together with Prof. F. De Proft, of the thesis presented at the VUB, May 27, 2010.

 

23. A. Borgoo,

" Wandering between Atomic Physics and Quantum Chemistry: a study of electron density functions, information theory and confinement effects."

Promotor toghether with Prof. F. De Proft and M. Godefroid (ULB), of the thesis presented at the VUB, October 30, 2009.

 

22. G. Roos,

"Theory meets experiment: a combined quantum chemical-experimental study of the reaction mechanism of pI258 arsenate reductase. "

Promotor together with Dr. J. Messens and Prof. L. Wyns, of the thesis presented at the VUB, May 2, 2007.

 

21. G. Boon,

"A Conceptual DFT approach to Molecular Similarity".

Promotor of the thesis presented at the VUB, June 26, 2006.

 

20. P. Mignon,

"Quantumchemical Study on the Interplay between Non Covalent Interactions in Biomolecules".

Promotor together with Prof. J. Steyaert of the thesis presented at the VUB, June 14, 2005.

 

19. K. Vanommeslaeghe,

" Theoretical Study of the Catalytic Mechanism and Inhibition of Histon Deacetylase".

Promotor together with Prof. D. Tourwé of the thesis presented at the VUB, May 30, 2005.

 

18. B. Safi,

"Solvent Influence on DFT based Reactivity Descriptors : Applications in Organic Chemistry".

Promotor of the thesis presented at the VUB, November 27, 2003.

 

17. L.T. Nguyen,

"A Density Functional Theory Study on "Structure and Mechanism" of some Isomerisation and Cycloaddition Reactions".

Promotor together Prof. M.T. Nguyen (KUL) of the thesis presented at the VUB, October 15, 2002.

 

16. R. Vivas-Reyes,

"An Ab initio Study of Sn-containing Compounds : Structural, Reactivity and NMR Spectroscopic Aspects".

Promotor of the thesis presented at the VUB, October 2, 2002.

(Copromotor : Prof. R. Willem).

 

15. G. Van Lier,

"Ab Initio Study of Chemical and Physical Properties of Fullerenes and Nanotubes".

Promotor of the thesis presented at the VUB, May 28, 2002.

 

14. A. Vos,

"Theoretical Analysis of the Electrophilic Aromatic Substitution over Acid Zeolites".

Promotor together with Prof. R. Schoonheydt (KUL) of the thesis presented at the KUL, May 27, 2002.

 

13. F. Tielens,

"Quantum Chemical Investigation through ab initio and Density Functional Theory of the Catalytic Activity and Behaviour to Adsorption of Zeolites".

Promotor of the thesis presented at the VUB, October 13, 2000.

This Ph.D. thesis was awarded the second prize in the "DSM-prijs voor Chemie en Technologie 2001" (May 22,2001) and the first prize of the Solvay Awards , May 14, 2001.

 

12. S. Damoun,

"The Role of Chemical Softness in Organic and Inorganic Chemistry : a DFT Quantum Chemical Approach".

Promotor of the thesis presented at the VUB, March 10, 2000.

(Copromotor : Prof. G. Van de Woude).

 

 

11. M. Tafazoli,

"Quantitative Structure - Activity Relationship (QSAR) for the Genotoxic Potential of 10 structurally related short chain Hydrocarbons".

Copromotor of the thesis presented at the VUB (June 26, 1997).

(Promotor : Prof. M. Kirsch-Volders).

 

10. K. Choho,

"Fullerènes et leurs Dérivés : Etude Quanto-chimique, Ab Initio et DFT, de la Relation Structure - Réactivité".

Promotor of the thesis presented at the VUB, October 17, 1997.

(Copromotor : Prof. G. Van de Woude).

9. A. Baeten,

"Quantum Chemical Study of Amines, Amino Acids, Small Peptides and Enzymes : Use of Density Functional Theory Concepts in the Interpretation of their Basicity, Nucleophilicity or Charge Distribution".

Promotor of the thesis presented at the VUB, December 4, 1997.

 

8. Y. Verbandt,

"Polymers for Switching, Fibres for Sensing".

Copromotor , of the thesis presented at the VUB, February 16, 1996.

(Promotor : Prof. I. Veretennicoff - copromotor : Prof. H. Thienpont).

 

7. F. De Proft,

"Group Electronegativity and Hardness : Calculation and Use in the Study of Acid Base Equilibria and Molecular Charge Distribution"

Promotor of the thesis presented at the VUB, February 24, 1995.

The Ph.D. Thesis was awarded with the 2nd prize in the " DSM-prijs voor Chemie en Technologie 1995 ", May 23, 1995).

 

6. W. Langenaeker,

"Density Functional Theory Based Reactivity Descriptors : their Development and Use in Organic and Inorganic Chemistry".

Promotor of the thesis presented at the VUB, June 3, 1994.

 

5. E. Tijskens,

"Een nieuw model voor interatomaire interactiepotentialen. Toepassing op Silica-polymorfen"

Promotor (together with Prof. W. Viaene) of the thesis presented at the KUL , October 21, 1993

 

4. J. Bossaerts,

"Het effect van methyl-substitutie op het reducerend vermogen van N-alkyl-1,4-dihydronicotinamides. Confrontatie van kinetische resultaten met ab initio quantum­chemische berekeningen"

Copromotor of the thesis presented at the UIA , June 26, 1987.

(Promotor : Prof. F. Alderweireldt).

 

3. P. Raeymaekers,

"Een nieuwe quantummechanische ab initio berekeningswijze voor de moleculaire statische dipoolpolarizabiliteit en de geïntegreerde Raman verstrooiïngsintensiteit".

Promotor (together with Prof. H.P. Figeys) of the thesis presented at the VUB, June 9, 1987.

 

2. L. Buydens,

"Structuuractiviteitsrelaties : bijdrage van de gaschromatografie en studie der neuroleptica".

Promotor (together with Prof. D.L. Massart) of the thesis presented at the VUB, March 26, 1986.

 

1. G. Vanermen,

"Invloed van de methoxysubstituent en het metaalion op de koolstof-metaalbinding in benzylakaliverbindingen. Vergelijking met a -alkyl-gesubstitueerde benzylzouten. Theoretische berekeningen, NMR studie en geleidbaarheidsmetingen".

Copromotor of the thesis, presented at the KUL , Februari 9, 1984.

(Promotor : Prof. M. Van Beylen).

 

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