Lieven Bekaert
Towards a stable metal electrode/solid-state electrolyte interface in rechargeable lithium-ion and sodium-ion batteries through multiscale modelling
Promotors: Dr. A. Hubin, Dr. M. H. Mamme & Prof. Dr. F. De Proft
PhD defence: VUB, March 2024
Mats Denayer
Towards a reliable computational protocol to predict polymer solubility through molecular dynamics simulations: Development and application to polymer recycling
Promotors: Prof. Dr. F. De Proft, Prof. Dr. J. Vekeman (UGent) & Prof. Dr. F. Tielens
PhD defence: VUB, February 2024
Ali Moussadik
Nanotechnology and photocatalysis for the treatment of organic pollutants in wastewater
Promotors: Prof. Dr. F. Tielens
PhD defence: VUB, October 2023
Christina Siakati
Understanding the atomic structure of Fe-rich slags and alkali-activated materials
Promotors: Prof. Dr. Ir. Yiannis Pontikes, Prof. Dr. David Seveno (KU Leuven) & Prof. Dr. F. Tielens
PhD defence: KU Leuven, August 2023
Van Lommel
Towards a better understanding and development strategy of supramolecular gels
Promotors: Prof. Dr. W. M. De Borggraeve (KU Leuven), Prof. Dr. F. De Proft & Prof. Dr. M. Alonso
PhD defence: KU Leuven, May 2022 (Joint Ph.D. with KU Leuven)
Y. Su
Investigation of biological mineralization interfaces applied to a selected series of medical applications using experimental and theoretical tools
Promotors: Prof. Dr. F. Tielens & Prof. Dr. K. Z. Li
PhD defence: Online, May 2022
X. Deraet
Reactivity of carbonyl groups in homogeneous and heterogeneous media: A density functional theory study
Promotors: Prof. Dr. F. De Proft, Prof. Dr. M. Alonso & Prof. Dr. F. Tielens
Co-Promotor: Dr. J. Turek
PhD defence: VUB, February 2022
T. Bettens
Quantum chemical modeling of mechanochemical reactivity: Insights from conceptual DFT and modified potential energy surfaces
Promotors: Prof. Dr. F. De Proft & Prof. Dr. M. Alonso
Co-Promotor: Em. Prof. Dr. P. Geerlings
PhD defence: VUB, December 2021
T. Woller
Design of molecular switches based on expanded porphyrins: Computational and conceptual aspects
Promotors: Prof. Dr. F. De Proft, Prof. Dr. M. Alonso & Dr. J. Contreras-Garcia (Sorbonne Université, Paris, France)
PhD defence: VUB, August 2021 (Joint Ph.D. with Sorbonne Université, Paris, France)
T. Debroise
Investigation of oxalate biomineralisation by means of theoretical modeling tools
Promotors: Prof. Dr. C. Bonhomme & Prof. Dr. F. Tielens
PhD defence: Sorbonne Université, November 2019
J. L. Teunissen
Inverse molecular design: Optimization and application of categorical and stochastic approaches
Promotors: Prof. Dr. Ir. F. De Vleeschouwer & Prof. Dr. F. De Proft
PhD defence: VUB, September 2019
S. Verlinden
The 1,3-diyne linker as tunable tool for peptide macrocyclization and secondary structure stabilization
Promotors: Prof. Dr. S. Ballet, Prof. Dr. G. Verniest, Prof. Dr. M. Alonso
PhD defence: VUB, April 2019
T. Stuyver
Qualitative insights into the transport properties of molecular electronic devices: A quantum chemical approach
Promotors: Prof. Dr. F. De Proft, Dr. S. Fias, Em. Prof. P. Geerlings
PhD defence: VUB, May 2018
I. Petit
Vers une meilleure description des interfaces entre biominéraux et milieux biologiques par une approche combinée expérimentale et théorique
Promotors: Prof. Dr. Christel Gervais & Prof. F. Tielens
PhD defence: Sorbonne Université, November 2017
Y. Geboes
Halogen bonds, hydrogen bonds and beyond: A cryospectroscopic study into competitive noncovalent interactions
Promotors: Prof. Dr. W. Herrebout (University of Antwerp) & Prof. Dr. F. De Proft.
PhD defence: University of Antwerp, February 2017 (Joint PhD with the University of Antwerp)
L. Van Bergen
Insights into the architectural design of the active site of AhpE peroxiredoxin through an experimental and computational approach
Promotors: Prof. Dr. F. De Proft, Prof. Dr. J. Messens & Prof. Dr. M. Alonso
PhD defence: VUB, February 2017
M. Van Raemdonck
Seniority as a tool for truncating configuration interaction wavefunctions, and constructing pair Hamiltonians
Promotors: Prof. Dr. P. Bultinck, Prof. Dr. D. Van Neck, Dr. S. De Baerdemacker & Prof. Dr. F. De Proft.
PhD defence: Ghent University, September 2016
G. Skara
Understanding electronic and structural effects in homogeneous and heterogeneous catalysis: A conceptual and computational quantum chemical approach
Promotors: Prof. Dr. F. De Proft & Em. Prof. Dr. P. Geerlings
PhD defence: VUB, April 2016
Z. Boisdenghien
The linear response function in conceptual density functional theory: Fundamental aspects and applications to atoms
Promotors: Em. Prof. Dr. P. Geerlings, Prof. Dr. F. De Proft & Dr. S. Fias
PhD defence: VUB, December 2015
S. Güryel
A computational analysis of graphene: From intrinsic properties to nanocomposites
Promotors: Prof. Dr. P. Geerlings, Prof. Dr. F. De Proft & Prof. Dr. G. Van Lier
PhD defence: VUB, September 2015
K. Al Adraa
Investigation of pesticides adsorption in clays using experimental and theoretical methodologies
Promotors: Prof. Dr. M. Jaber & Prof. Dr. F. Tielens
PhD defence: December 2014
L. Broeckaert
Reactivity and complexation behavior of low-oxidation state tin compounds: A combined quantum chemical and NMR study
Promotors: Prof. Dr. F. De Proft, Prof. Dr. P. Geerlings & Prof. Dr. R. Willem
PhD defence: VUB, September 2013
T. Fievez
Chemical reactivity concepts from density functional theory: Theoretical developments and application to supported metal oxide catalysts
Promotors: Prof. Dr. F. De Proft & Prof. Dr. P. Geerlings
Co-Promotor: Prof. Dr. Ir. B. Weckhuysen (Utrecht University)
PhD defence: VUB, December 2011
N. Sablon
Developments in conceptual density functional theory: Functional derivatives, relativistic effects and temporary anions
Promotors: Prof. Dr. P. Geerlings & Prof. Dr. F. De Proft
PhD defence: VUB, December 2010
S. Janssens
A density functional and information theory based study of the dissimilarity of enantiomers
Promotor: Prof. Dr. P. Geerlings
PhD defence: VUB, December 2010
J. Moens
A DFT investigation of transition metal redox reactions: A conceptual DFT and ab initio molecular dynamics approach
Promotors: Prof. Dr. P. Geerlings & Prof. Dr F. De Proft
PhD defence: VUB, September 2010
F. De Vleeschouwer
Spin-polarized conceptual density functional theory: Concepts and applications in radical chemistry
Promotors: Prof. Dr. F. De Proft & Prof. Dr. P. Geerlings
PhD defence: VUB, May 2010
G. Deroy
Fonctionnalisation et propriétés de surface de biomatériaux à base de titane
Promotors: Prof. Dr. L. Stieviano, Prof. Dr. J.-F. Lambert & Prof. Dr. F. Tielens
PhD defence: not defended
A. Tougerti
Caractérisation des surfaces d’alumine alfa par EXAFS en modélisation moléculaire
Promotors: Prof. Dr. M. Che, Prof. Dr. X. Carrier & Prof. Dr. F. Tielens
PhD defence: Sorbonne Université, October 2010
A. Borgoo
Wandering between atomic physics and quantum chemistry: A study of electron density functions, information theory and confinement effects
Promotors: Prof. Dr. P. Geerlings, Prof. Dr. F. De Proft & Prof. Dr. M. Godefroid (ULB)
PhD defence: VUB, October 2009
G. Roos
Quantum chemical study of arsenate reductase
Promotors: Prof. Dr. P. Geerlings, Dr. J. Messens & Prof. L. Wyns
PhD defence: VUB, May 2007
G. Boon
A conceptual DFT approach to molecular similarity
Promotor: Prof. Dr. P. Geerlings
PhD defence: VUB, June 2006
P. Mignon
Quantum chemical study on the interplay between non covalent interactions in biomolecules
Promotors: Prof. Dr. P. Geerlings & Prof. Dr. Ir. J. Steyaert
PhD defence: VUB, June 2005
K. Vanommeslaeghe
Theoretical study of the catalytic mechanism and inhibition of histon deacetylase
Promotors: Prof. Dr. P. Geerlings & Prof. Dr. D. Tourwé
PhD defence: VUB, May 2005
B. Safi
Solvent influence on DFT based reactivity descriptors : Applications in organic chemistry
Promotor: Prof. Dr. P. Geerlings
PhD defence: November 2003
L. T. Nguyen
A density functional theory study on structure and mechanism of some isomerisation and cycloaddition reactions
Promotors: Prof. Dr. P. Geerlings & Prof. Dr. M. T. Nguyen (KU Leuven)
PhD defence: VUB, October 2002
R. Vivas-Reyes
An ab initio study of Sn-containing compounds : Structural, reactivity and NMR spectroscopic aspects
Promotor: Prof. Dr. P. Geerlings
Co-Promotor: Prof. Dr. R. Willem
PhD defence: VUB, October 2002
G. Van Lier
Ab initio study of chemical and physical properties of fullerenes and nanotubes
Promotor: Prof. Dr. P. Geerlings
PhD defence: VUB, May 2002
A. Vos
Theoretical analysis of the electrophilic aromatic substitution over acid zeolites
Promotors: Prof. Dr. P. Geerlings & Prof. Dr. Ir. R. Schoonheydt (KU Leuven)
PhD defence: KU Leuven, May 2002
F. Tielens
Quantum chemical investigation through ab initio and density functional theory of the catalytic activity and behaviour to adsorption of zeolites
Promotor: Prof. Dr. P. Geerlings
PhD defence: VUB, October 2000
This PhD thesis was awarded the second prize in the DSM-prijs voor Chemie en Technologie 2001 (May 2001) and the first prize of the Solvay Awards (May 2001)
S. Damoun
The role of chemical softness in organic and inorganic chemistry : A DFT quantum chemical approach
Promotor: Prof. Dr. P. Geerlings
Co-Promotor: Prof. Dr. G. Van de Woude
PhD defence: VUB, March 2000
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: Prof. Dr. P. Geerlings
PhD defence: VUB, December 1997
K. Choho
Fullerènes et leurs dérivés: Etude quanto-chimique, ab initio et DFT, de la relation structure - réactivité
Promotor: Prof. Dr. P. Geerlings
Co-Promotor: Prof. Dr. G. Van de Woude
PhD defence: VUB, October 1997
M. Tafazoli
Quantitative structure - activity relationship (QSAR) for the genotoxic potential of 10 structurally related short chain hydrocarbons
Promotor: Prof. Dr. M. Kirsch-Volders
Co-Promotor: Prof. Dr. P. Geerlings
PhD defence: VUB, June 1997
Y. Verbandt
Polymers for switching, fibres for sensing
Promotor: Prof. Dr. I. Veretennicoff
Co-Promotor: Prof. Dr. Ir. H. Thienpont & Prof. Dr. P. Geerlings
PhD defence: VUB, February 1996
F. De Proft
Group electronegativity and hardness : Calculation and use in the study of acid base equilibria and molecular charge distribution
Promotor: Prof. Dr. P. Geerlings
PhD defence: VUB, February 1995
This PhD thesis was awarded the second prize in the DSM-prijs voor Chemie en Technologie 1995
W. Langenaeker
Density functional theory based reactivity descriptors : Their development and use in organic and inorganic chemistry
Promotor: Prof. Dr. P. Geerlings
PhD defence: VUB, June 1994
E. Tijskens
Een nieuw model voor interatomaire interactiepotentialen. Toepassing op Silica-polymorfen
Promotors: Prof. Dr. W. Viane & Prof. Dr. P. Geerlings.
PhD defence: KULeuven, October 1993
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
Promotor: Prof. Dr. F. Alderweireldt (UIA)
Co-promotor: Prof. Dr. P. Geerlings
PhD defence: UIA, June 1987
P. Raeymaekers
Een nieuwe quantummechanische ab initio berekeningswijze voor de moleculaire statische dipoolpolarizabiliteit en de geïntegreerde Raman verstrooiïngsintensiteit
Promotors: Prof. Dr. P. Geerlings & Prof. Dr. H. P. Figeys,
PhD defence: VUB, June 1987
L. Buydens
Structuuractiviteitsrelaties : bijdrage van de gaschromatografie en studie der neuroleptica
Promotor: Prof. Dr. D. L. Massart, Prof. Dr. P. Geerlings.
PhD defence: VUB, March 1986
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
Promotor: Prof. Dr. M. Van Beylen
Co-promotor: Prof. Dr. P. Geerlings
PhD defence: KULeuven, February 1984
