Theses

PhD Theses

Y.X. Cheng
Development and Applications of the Frequency-Dependent Polarizable Force Field ACKS2ω
Supervisor(s): Prof. Dr. ir. Toon Verstraelen
PhD defense: ma, 13/11/2023
S. Borgmans
In-Depth Computational Characterization of the Structure and Dynamics in Covalent Organic Frameworks
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Sven Rogge
PhD defense: ma, 06/11/2023
A. Hoffman
Unraveling Phase Transformations and Reactivity in Functional Nanostructured Materials Using Computational Vibrational Spectroscopy
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: do, 31/08/2023
L. De Bruecker
Spectroscopic Fingerprint of Electronic Excitations in Nanoporous Frameworks and Transition Metal Complexes
Supervisor(s): Prof. Dr. ir. V. Van Speybroeck
PhD defense: di, 29/08/2023
R. Goeminne
Development of accurate and reliable methods for in silico modeling of adsorption in nanoporous materials
Supervisor(s): Prof. Dr. ir. T. Verstraelen
PhD defense: ma, 10/07/2023
M. Freitas Gustavo
New tools for high-dimensional, expensive, black-box global optimization functions applied to ReaxFF parameterizations
Supervisor(s): Prof. Dr. ir. T. Verstraelen
PhD defense: do, 29/06/2023
M. Bocus
Towards State-of-the-Art Molecular Simulations for an Accurate Modeling of Intricate Zeolite-Catalyzed Reactions
Supervisor(s): Prof. Dr. ir. V. Van Speybroeck
PhD defense: vr, 23/06/2023
J. Everaert
Synthesis and application of covalent triazine frameworks in heterogeneous catalysis
Supervisor(s): Prof. dr. ir. Christian Stevens; Prof. dr. ir. Veronique Van Speybroeck
PhD defense: wo, 24/05/2023
M. Debruyne
Development of porous organic polymers as heterogeneous photocatalysts
Supervisor(s): Prof. dr. ir. Christian Stevens; Prof. dr. ir. Veronique Van Speybroeck
PhD defense: ma, 13/03/2023
M. Cools-Ceuppens
Incorporating long-range interactions and polarization in machine learning potentials with explicit electrons
Supervisor(s): prof. dr. ir. T. Verstraelen; prof. dr. ir. J. Dambre
PhD defense: do, 15/09/2022
L. Komissarov
Optimizing Potential Energy Surface Models
Supervisor(s): Prof. dr. Toon Verstraelen
PhD defense: vr, 22/04/2022
E. Van den Broeck
A Multiscale Modeling Approach to Understand Reactivity and Interactions in Complex Molecular Environments with Applications in Polymer Chemistry
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: wo, 20/04/2022
K.T. Phan
Non-Food Applications of Anthocyanins Extracted from Agro-Food Residues: a Combined Experimental and Theoretical Study
Supervisor(s): Prof. dr. ir. Steven De Meester; Prof. dr. ir. Veronique Van Speybroeck; Prof. dr. ir. Katleen Raes; Prof. dr. ir. Karen De Clerck
PhD defense: ma, 07/06/2021
M. Larmuseau
Machine Learning for Microstructure Analysis of Steel
Supervisor(s): Prof. Dr. Stefaan Cottenier; Prof. Tom Dhaene; Lode Duprez
PhD defense: ma, 03/05/2021
K. Gunst
Tree tensor networks in quantum chemistry
Supervisor(s): D. Van Neck, F. Verstraete
PhD defense: ma, 28/09/2020
A. De Vos
Orthogonal Electronic Structure Engineering in Nanoporous Frameworks
Supervisor(s): V. Van Speybroeck, K. Lejaeghere
PhD defense: di, 22/09/2020
P. Cnudde
A Fundamental Understanding of Alkene Adsorption and Cracking in Acid Zeolite Catalysts through Advanced Molecular Simulations
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: wo, 29/01/2020
S. Bailleul
Operando First Principle Simulations of Important Chemical Transformations over Zeolites within the Methanol-to-Olefin Process
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: wo, 18/12/2019
S. De Waele
Predicting Phase Stability in Nitrogen Steels with Density-Functional Theory
Supervisor(s): Prof. Dr. Stefaan Cottenier, dr. ir. Lode Duprez, Dr. ir. Kurt Lejaeghere
PhD defense: di, 17/12/2019
J. Wieme
Advanced Molecular Simulations to Computationally Model Phase Stability and Thermal Properties of Metal-Organic Frameworks
Supervisor(s): Prof. Veronique Van Speybroeck
PhD defense: di, 10/12/2019
M. Mertens
The production and molecular occurrence of radiotoxic Po-210 in nuclear fusion and fission reactors
Supervisor(s): Prof. Stefaan Cottenier, Prof. Dr. Robert Stieglitz, Prof. Dr. ir. Jean-Marie Noterdaeme
PhD defense: vr, 08/11/2019
C. Caratelli
Towards a Molecular Level Understanding of Active Sites for Catalysis and the Interactions with Solvents in Zirconium Based Metal-Organic Frameworks at Operating Conditions
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: wo, 02/10/2019
S. Vandenbrande
Understanding Noncovalent Interactions in Force Fields through Quantum Mechanics: Application to Gas Adsorption in Metal-Organic Frameworks
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Toon Verstraelen
PhD defense: wo, 08/05/2019
R. Demuynck
Efficient and accurate construction of free energy profiles for flexible metal-organic frameworks through enhanced sampling molecular dynamics simulations
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: wo, 20/02/2019
S.M.J. Rogge
Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Toon Verstraelen
PhD defense: vr, 25/05/2018
J. Hajek
Advanced Molecular Simulations to Study Defects and Nature of Active Sites in Zirconium Based Metal-Organic Frameworks for Catalysis
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: wo, 23/05/2018
P. Claeys
Richardson-Gaudin models and broken integrability
Supervisor(s): Prof. Dr. Dimitri Van Neck, Dr. Stijn De Baerdemacker
PhD defense: vr, 18/05/2018
K. Hendrickx
Understanding photocatalytic activity of MOFs: a combined experimental and theoretical study
Supervisor(s): Prof. Dr. Pascal Van Der Voort, Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: ma, 05/02/2018
D. Hertsen
Modeling the reactivity and selectivity of chemical reactions with advanced molecular modeling methods
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Saron Catak
PhD defense: do, 28/09/2017
F. Heidar-Zadeh
Variational information-theoretic atoms-in-molecules
Supervisor(s): Prof. Dr. Paul W. Ayers, Prof. Dr. Patrick Bultinck, Prof. Dr. ir. Toon Verstraelen
PhD defense: vr, 07/07/2017
H. Goossens
Unraveling Reaction Mechanisms of Chemical Reactions in Solvents Using Advanced Molecular Modeling Tools
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Saron Catak
PhD defense: vr, 19/05/2017
T. De Meyer
Experimental and computational study of the pH-sensitive properties of organic dye molecules
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Karen De Clerck
PhD defense: di, 20/09/2016
M. Sluydts
Queue Manager: high-throughput density-functional theory screening software for materials discovery and design
Supervisor(s): Prof. Dr. Stefaan Cottenier, Prof. Dr. ir. Z. Hens
PhD defense: vr, 02/09/2016
L. Van Tendeloo
Stability and ion-exchange properties of zeolites in hyper-alkaline media
Supervisor(s): Prof. Dr. Christine Kirschhock (COK - KULeuven), Dr. E. Breynaert (KULeuven), Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: di, 16/08/2016
L. Vanduyfhuys
Insights in the Behaviour of Metal-Organic Frameworks through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: wo, 04/11/2015
L. Joos
Advanced Molecular Models for the Design of Entropy-Driven Processes and Tailored Nanomaterials to Reduce CO2 and NOx Emissions
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. C. Kirschhock
PhD defense: do, 22/10/2015
T. Bogaerts
Design of Metal Organic Frameworks for the Catalytic Production of Fine Chemicals: a Combined Experimental and Computational Investigation
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Pascal Van Der Voort
PhD defense: vr, 25/09/2015
W. Poelmans
Variational determination of the two-particle density matrix: the case of doubly-occupied space
Supervisor(s): Prof. Dr. Dimitri Van Neck, Prof. Dr. Patrick Bultinck
PhD defense: wo, 16/09/2015
K. De Wispelaere
Advanced Molecular Simulations of Reaction Mechanisms and Complex Reaction Environments in the Methanol to Olefins Process
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: vr, 29/05/2015
A. Bakaev
Radiation effects in structural steels for nuclear applications: an atomistic study
Supervisor(s): Prof. Dr. Dimitri Van Neck, Prof. Dr. Guido Van Oost, Dr. D. Terentyev
PhD defense: vr, 10/10/2014
P.A. Johnson
Model Wavefunction Forms to Describe Strong Correlation in Quantum Chemistry
Supervisor(s): Prof. Dr. Paul W. Ayers, Prof. Dr. Dimitri Van Neck, Prof. Dr. Patrick Bultinck
PhD defense: zo, 28/09/2014
A. Van Yperen-De Deyne
Development of Theoretical Tools to Accurately Determine Spectroscopic Properties Using Advanced Electronic Structure Methods
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Karen Hemelsoet, Prof. Dr. Michel Waroquier
PhD defense: di, 16/09/2014
K. Rijpstra
Density Functional Theory as a tool to get more out of experimental data: case-studies for Al-Zn-O and for the interaction between Po and Pb-Bi-eutectic
Supervisor(s): Prof. Dr. Stefaan Cottenier, Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: vr, 29/08/2014
J. Van der Mynsbrugge
Molecular-Level Understanding of Adsorption and Zeolite-Catalyzed Reactions in the Methanol-to-Olefins Process
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: vr, 23/05/2014
K. Lejaeghere
Ab Initio Screening of Suitable Tungsten Alloys as First-Wall Material in Nuclear Fusion Reactors
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Stefaan Cottenier
PhD defense: wo, 21/05/2014
S. Wouters
Accurate variational electronic structure calculations with the density matrix renormalization group
Supervisor(s): Prof. Dr. Dimitri Van Neck, Prof. Dr. H. Verschelde
PhD defense: ma, 05/05/2014
M. Van Houteghem
Molecular dynamics simulations as a tool for understanding zeolite nanogrowth and liquid structure
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier
PhD defense: ma, 16/12/2013
M. Vandichel
Bridging the Gap between Experiment and Theory with First-Principles Chemical Kinetics: Unraveling Reaction Pathways within Metal-Organic Frameworks and Zeolites
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier
PhD defense: wo, 07/11/2012
M. Degroote
Faddeev Random Phase Approximation applied to molecules
Supervisor(s): Prof. Dr. Dimitri Van Neck
PhD defense: vr, 07/09/2012
B. Verstichel
Variational determination of the two-particle density matrix as a quantum many-body technique
Supervisor(s): Prof. Dr. Dimitri Van Neck, Prof. Dr. Patrick Bultinck
PhD defense: vr, 30/03/2012
D. Vanfleteren
The Atom-In-Molecule concept from a density-matrix perspective
Supervisor(s): Prof. Dr. Dimitri Van Neck, Prof. Dr. Patrick Bultinck
PhD defense: ma, 10/10/2011
B. De Sterck
Solvent Effects in Chemical, Biochemical and Polymerization Reactions, Studied with Static and Dynamic Molecular Modeling
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier
PhD defense: ma, 25/10/2010
I. Değirmenci
A Computational Approach to the Free Radical Polymerization of Acrylates and Methacrylates (Joint PhD)
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Viktorya Aviyente (Bogazici University - Istanbul - Turkey)
PhD defense: ma, 25/10/2010
D.D. Claeys
Combination of experimental and computational chemistry in the synthesis of new azahetrocycles
Supervisor(s): Prof. Dr. ir. Christian Stevens, Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: vr, 20/11/2009
G. Bonny
Many-body interatomic potentials for the study of radiation effects in nuclear structural materials
Supervisor(s): Prof. Dr. Dimitri Van Neck, Dr. Lorenzo Malerba
PhD defense: ma, 29/06/2009
T. Verstraelen
Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier
PhD defense: do, 28/05/2009
H. De Cooman
A combined EMR and DFT study of radiation-induced effects in surcose and glucose 1-phosphate
Supervisor(s): Prof. Dr. Freddy Callens, Prof. Dr. Michel Waroquier
PhD defense: wo, 27/05/2009
A. Ghysels
Development of an Accurate and Efficient Method for Normal Mode Analysis in Extended Molecular Systems: the Mobile Block Hessian method
Supervisor(s): Prof. Dr. Michel Waroquier
PhD defense: di, 19/05/2009
R. Declerck
Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations
Supervisor(s): Prof. Dr. Michel Waroquier
PhD defense: di, 09/09/2008
K. Van Cauter
Theoretical insights into the propagation techniques and defect formation of free radical polymerization
Supervisor(s): Prof. Dr. Michel Waroquier, Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: do, 31/05/2007
D. Lesthaeghe
Unraveling the reaction mechanism of industrial processes in zeolite catalysis: a quantum chemical approach
Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Guy B. Marin
PhD defense: do, 03/05/2007
K. Hemelsoet
Assessment of Reactivity Descriptors for the Study of Chemical Reactions
Supervisor(s): Prof. Dr. Michel Waroquier, Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: di, 20/03/2007
P. Vansteenkiste
Influence of low vibrational modes on Molecular Partition Functions and Derived Quantities from First Principles
Supervisor(s): Prof. Dr. Michel Waroquier, Prof. Dr. ir. Veronique Van Speybroeck
PhD defense: vr, 09/06/2006
F. Stevens
First Principles study of Electron Paramagnetic Resonance properties of paramagnetic chalcogen defects in alkali halide lattices
Supervisor(s): Prof. Dr. Freddy Callens, Prof. Dr. Michel Waroquier
PhD defense: wo, 26/04/2006
E. Pauwels
First-principles study of radiation-induced radicals in solid-state amino-acids and sugars : confrontation of density-functional calculations with experimental results
Supervisor(s): Prof. Dr. Michel Waroquier
PhD defense: wo, 19/05/2004
K. Peirs
Ab initio study of Density-Functional Theory from the perspective of the Green's function formalism
Supervisor(s): Prof. Dr. Michel Waroquier
PhD defense: ma, 02/12/2002
V. Van Speybroeck
Ab initio and dynamic methods : A useful tool in the study of chemical reactions
Supervisor(s): Prof. Dr. Michel Waroquier
PhD defense: ma, 01/10/2001
Y. Dewulf
Self-consistent Green's functions approach to short range correlations in nuclear matter
Supervisor(s): Prof. Dr. Michel Waroquier, Prof. Dr. Dimitri Van Neck
PhD defense: do, 31/08/2000
L. Machenil
Electromagnetisch geïnduceerde twee-nucleon emissiereacties aan atomaire kernen
Supervisor(s): Prof. Dr. Michel Waroquier
PhD defense: do, 05/10/1995