prof. dr. ir. Veronique Van Speybroeck
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Molecular modeling of enantioselective catalysis in chiral MOFs
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A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47
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Introducing BSSE as an extra energy term in molecular dynamics
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DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV
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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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Kinetic study of methylation reactions in zeolites
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- Conference Paper
- C3
- open access
Peptide deamidation : effect of neighboring residues
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Selective transformation of 2-halomethyl-2-methylaziridines to functionalized aziridines and azetidines
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Scope and mechanism of the (4+3) cycloaddition reaction of furfuryl cations
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Competitive reactions of organophosphorus radicals on coke surfaces
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Crystal structure prediction for iron as inner core material in heavy terrestrial planets
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- Journal Article
- A1
- open access
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
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Controlling the tacticity in the polymerization of N-isopropylacrylamide: a computational study
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- Conference Paper
- C3
- open access
Competitive pathways for peptide deamidation
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- Conference Paper
- C3
- open access
Reactivity of three-membered heterocyclic rings with respect to sodium methoxide
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Deamidation of peptides: succinimide hydrolysis pathways
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Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines
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Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study
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- Conference Paper
- C3
- open access
Tuning of CeO2 buffer layers for coated superconductors through metal doping
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Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34
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- Journal Article
- A1
- open access
Density functional theory study of La2Ce2O7 : disordered fluorite versus pyrochlore structure
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- Conference Paper
- C3
- open access
Modeling ring-chain-ring tautomerization of N-(o-aryl)-4-hydroxy-2-oxazolidinone derivatives
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- Conference Paper
- C3
- open access
Monte Carlo simulations to understand 'breathing' phenomenon of metal organic frameworks
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- Conference Paper
- C3
- open access
Investigation of confinement effects on zeolite-catalyzed methylation reactions
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Furan-oxidation-triggered inducible DNA cross-linking: acyclic versus cyclic furan-containing building blocks-on the benefit of restoring the cyclic sugar backbone
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DFT study of La2Ce2O7 : a question of order
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Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4
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- Conference Paper
- C3
- open access
A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34
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- Conference Paper
- C3
- open access
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process
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- Conference Paper
- C3
- open access
Effect of linker substituents on the epoxidation performance of V-MIL-47
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- Conference Paper
- C3
- open access
Structure prediction in the Zn-Al-O phase diagram
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The significance of parameters in charge equilibration models
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UV-Raman and 29Si NMR spectroscopy investigation of the nature of silicate oligomers formed by acid catalyzed hydrolysis and polycondensation of tetramethylorthosilicate
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Catalytic and molecular separation properties of Zeogrids and Zeotiles
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- Journal Article
- A1
- open access
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures : the Fe-Mo system
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Atomic velocity projection method: a new analysis method for vibrational spectra in terms of internal coordinates for a better understanding of zeolite nanogrowth
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Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
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Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics
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Synthesis of 3-methoxyazetidines via an aziridine to azetidine rearrangement and theoretical rationalization of the reaction mechanism
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Understanding framework flexibility by Monte Carlo simulation
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First principle kinetic studies of zeolite-catalyzed methylation reactions
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Assessment of periodic and cluster-in-vacuo models for first principles calculation of EPR parameters of paramagnetic defects in crystals: Rh2+ defects in NaCl as case study
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Si-29 NMR and UV-raman investigation of initial oligomerization reaction pathways in acid-catalyzed silica sol-gel chemistry
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Efficient calculation of QM/MM frequencies with the mobile block hessian
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First principle study on the kinetics of zeolite-catalyzed methylation reactions
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Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion : a combined DFT and experimental study
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Modelling citronellal cyclization in Cu3(BTC)2
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Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective
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- Conference Paper
- C3
- open access
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47
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- Conference Paper
- C3
- open access
Modeling Lewis catalyzed reactions in Metal Organic Frameworks