dr. ir. Karen Hemelsoet
Show
Sort by
-
Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”
-
- Conference Paper
- C3
- open access
Electronic structure and applications of CaZnOS:Mn phosphors
-
- Conference Paper
- C3
- open access
Understanding light-absorption in MOFs : combined experimental and theoretical study of UiO-66 type frameworks
-
- Conference Paper
- C3
- open access
Understanding light-absorption in MOFs: combined experimental and theoretical study of UiO-66 type frameworks
-
- Journal Article
- A1
- open access
Vibrational fingerprint of the absorption properties of UiO-type MOF materials
-
- Journal Article
- A1
- open access
Insight into the effect of water on the methanol-to-olefins conversion in H-SAPO-34 from molecular simulations and in situ microspectroscopy
-
First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors
-
Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents
-
Understanding experiments : the power of first principle simulations of metal-organic frameworks
-
Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study
-
Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
-
- Journal Article
- A1
- open access
Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13
-
- Journal Article
- A1
- open access
Advances in theory and their application within the field of zeolite chemistry
-
- Journal Article
- A1
- open access
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
-
- Journal Article
- A1
- open access
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol
-
- Conference Paper
- C3
- open access
Engineering light-absorption in MOFs : combined experimental and theoretical study of UiO-66
-
Engineering light-absorption in functionalized UiO-66 frameworks
-
Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions
-
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
-
Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
-
- Conference Paper
- C3
- open access
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5
-
- Conference Paper
- C3
- open access
First-principle kinetic study of butene cracking on H-ZSM-5
-
- Conference Paper
- C3
- open access
Selective catalytic reduction of NOx by ammonia: adsorption of NO on Cu-SSZ-13 using Ab initio simulations
-
- Journal Article
- A1
- open access
Substituent effects on absorption spectra of pH indicators: an experimental and computational study of sulfonphthaleine dyes
-
Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems
-
- Conference Paper
- C3
- open access
UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics
-
Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations
-
Bimetallic-organic framework as a zero-leaching catalyst in the aerobic oxidation of cyclohexene
-
- Conference Paper
- C3
- open access
Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics
-
- Conference Paper
- C3
- open access
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics
-
- Conference Paper
- C3
- open access
The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics
-
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions
-
- Journal Article
- A1
- open access
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34
-
Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment
-
Bipyridine-based nanosized metal-organic framework with tunable luminescence by a postmodification with Eu(III): an experimental and theoretical study
-
Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields
-
Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations
-
- Journal Article
- A1
- open access
Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow
-
- Conference Paper
- C3
- open access
Computation of chemical kinetics: olefin producing reaction routes during methanol conversion as a case study
-
- Conference Paper
- C3
- open access
The pH-sensitive properties of azo dyes in aqueous environment
-
Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach
-
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies
-
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process
-
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34
-
Identification of carbonaceous compounds in H-SAPO-34: a combined TDDFT and in-situ spectroscopy study
-
pH sensitivity of Azo Dyes
-
UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study
-
- Journal Article
- A1
- open access
Efficient approach for the computational study of alcohol and nitrile adsorption in H-ZSM-5
-
The influence of a polyamide matrix on the halochromic behaviour of the pH-sensitive azo dye Nitrazine Yellow
-
- Conference Paper
- C3
- open access
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study
-
Competitive reactions of organophosphorus radicals on coke surfaces
-
- Journal Article
- A1
- open access
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
-
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34
-
- Conference Paper
- C3
- open access
Investigation of confinement effects on zeolite-catalyzed methylation reactions
-
- Conference Paper
- C3
- open access
A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34
-
- Conference Paper
- C3
- open access
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process
-
Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics
-
First principle kinetic studies of zeolite-catalyzed methylation reactions
-
Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion : a combined DFT and experimental study
-
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective
-
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process
-
- Conference Paper
- C3
- open access
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites
-
Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition
-
- Conference Paper
- C3
- open access
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants
-
TAMkin : a versatile package for vibrational analysis and chemical kinetics
-
Modeling the solvent effect on the tacticity in the free radical polymerization of methyl methacrylate
-
Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide : experimental study and theoretical rationalization
-
- Journal Article
- A1
- open access
Bond dissociation energies of organophosphorus compounds : an assessment of contemporary ab initio procedures
-
- Conference Paper
- C3
- open access
Theoretical study of adsorption complexes in H-ZSM-5
-
The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study
-
- Conference Paper
- C3
- open access
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke?
-
- Conference Paper
- C3
- open access
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective
-
- Conference Paper
- C3
- open access
Deactivation of the catalyst during the MTO process from a molecular modeling perspective
-
Levofloxacin ozonation in water: rate determining process parameters and reaction pathway elucidation
-
Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals
-
A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons
-
Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks
-
- PhD Thesis
- open access
Assessment of Reactivity Descriptors for the Study of Chemical Reactions
(2007) -
Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals
-
Modeling elementary reactions in coke formation from first principles
-
How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons?
-
Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis
-
Modeling elementary reactions in coke formation from principles
-
Unexpected four-membered over six-membered ring formation during the synthesis of azaheterocyclic phosphonates: Experimental and theoretical evaluation
-
An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene
-
Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons
-
Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint
-
Comparative study of kinetics and reactivity indices of free radical polymerization reactions
-
Reactivity indices for radical reactions involving polyaromatics
-
Reactivity and aromaticity of polyaromatics in radical cyclization reactions