Understanding Noncovalent Interactions in Force Fields through Quantum Mechanics: Application to Gas Adsorption in Metal-Organic Frameworks
Wed, 08/05/2019
Faculty of Engineering and Architecture, Jozef Plateaustraat, Ghent
Prof. Dr. ir. Veronique Van Speybroeck
Efficient and accurate construction of free energy profiles for flexible metal-organic frameworks through enhanced sampling molecular dynamics simulations
Wed, 20/02/2019
Ghent University AULA, Voldersstraat, Ghent
Supervisors
Prof. Dr. ir. Veronique Van SpeybroeckAdvanced Molecular Simulations to Study Defects and Nature of Active Sites in Zirconium Based Metal-Organic Frameworks for Catalysis
Wed, 23/05/2018
Faculty of Engineering and Architecture, Jozef Plateaustraat, Ghent
Supervisors
Prof. Dr. ir. Veronique Van SpeybroeckUnderstanding photocatalytic activity of MOFs: a combined experimental and theoretical study
Mon, 05/02/2018
Museum voor de geschiedenis van de wetenschappen, Krijgslaan 281, 9000 Gent
The development of hybrid MC/MD schemes to model the adsorption of guest molecules in flexible metal-organic frameworks
Master of Science in Engineering Physics
2018
Semi-analytical thermodynamic model for multicomponent adsorption in nanoporous materials
Master of Science in Engineering Physics
2018
Mechanistic study on the zeolite-catalyzed formation of aromatics with advanced molecular simulations
Mechanistic study on the early stages of the MTO process using advanced molecular simulations
Including nuclear quantum effects via path integral techniques to accurately model breathing in metal-organic frameworks
High-throughput screening to predict the textural and adsorption properties of covalent organic frameworks using a top-down approach
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