prof. dr. ir. Veronique Van Speybroeck
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Understanding framework flexibility by Monte Carlo simulation
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Kinetic study of methylation reactions in zeolites
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- Conference Paper
- C3
- open access
First principle kinetic studies of zeolite-catalyzed reactions relevant for the MTO process
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- Conference Paper
- C3
- open access
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective
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- Journal Article
- A1
- open access
Intramolecular pi-pi stacking interactions in 2-substituted N,N-dibenzylaziridinium ions and their regioselectivity in nucleophilic ring-opening reactions
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- Conference Paper
- C3
- open access
Theoretical validation of a fully functional route to both ethene and propene formation for methanol-to-olefin conversion in H-ZSM-5
(2010) -
- Conference Paper
- C3
- open access
Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates
(2010) -
- Conference Paper
- C3
- open access
Theoretical study of adsorption complexes in H-ZSM-5
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- Journal Article
- A1
- open access
Bond dissociation energies of organophosphorus compounds : an assessment of contemporary ab initio procedures
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The calculation of thermodynamic properties of molecules
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Development of metal organic frameworks as heterogeneous catalysts
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- Journal Article
- A1
- open access
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion
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Comparative study of various normal mode analysis techniques based on partial Hessians
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Solvent effects on free radical polymerization reactions: the influence of water on the propagation rate of acrylamide and methacrylamide
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Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide : experimental study and theoretical rationalization
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- Journal Article
- A1
- open access
The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexene oxidation
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Modeling the solvent effect on the tacticity in the free radical polymerization of methyl methacrylate
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- Conference Paper
- P1
- open access
A coordinative saturated vanadium containing metal organic framework that shows a remarkable catalytic activity
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Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm
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Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates
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- Journal Article
- A1
- open access
Systematic study of halide-induced ring opening of 2-substituted aziridinium salts and theoretical rationalization of the reaction pathways
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Kinetic and mechanistic study on p-quinodimethane formation in the sulfinyl precursor route for the polymerization of poly(p-phenylenevinylene) (PPV)
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TAMkin : a versatile package for vibrational analysis and chemical kinetics
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- Conference Paper
- C1
- open access
The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene
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How does alkene epoxidation with TBHP occur in MIL-47?
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- Conference Paper
- C3
- open access
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian
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- Conference Paper
- C3
- open access
Crystalline Fe under TPa pressures: simple or complex?
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Development of vanadium-containing metal-organic frameworks as heterogeneous catalysts
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Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites
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Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition
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- Conference Paper
- C1
- open access
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics
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- Conference Paper
- C3
- open access
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants
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Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics
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- Conference Paper
- C3
- open access
A detailed study of the catalytic performance of V, Co and Cu MOFs in the oxidation of cyclohexene
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Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study
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- Conference Paper
- C3
- open access
Modeling citronellal cyclization in Cu3BTC2 and UiO-66
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- Conference Paper
- C3
- open access
QM Metadynamics study on peptide deamidation
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First principle kinetics studies of zeolite catalyzed reactions
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QM metadynamics study on asparagine deamidation in proteins
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Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study
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- Conference Paper
- C3
- open access
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites
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DFT-based elucidation of asparagine deamidation in peptides
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The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison
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The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison
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- Conference Paper
- C3
- open access
The adsorption behavior of xylene isomers in MIL-47 from a theoretical perspective
(2009) -
Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach
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Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments
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Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates
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Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride)
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Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions : bromide versus hydride