prof. dr. Marie-Françoise Reyniers
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Model-based design of nitroxide mediated polymerization
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Structural, spectroscopic, and kinetic characterization of Pt-based bimetallic catalysts for alkane dehydrogenation
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Predictive kinetic modeling of formation of aromatics during pyrolysis of alcohol fuels
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Development of an improved kinetic mechanism for the pyrolysis of anisole in H2 environment
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Model-based optimization of reversible addition-fragmentation chain transfer polymerization of styrene
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Model-based design of nitroxide mediated polymerization of styrene
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Kinetic Monte Carlo calculation of electrospray ionization mass spectra toward the determination of rate coefficients for radical migration, inter- and intramolecular transfer
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Kinetic Monte Carlo based design of 2-oxazoline sequences targeting improved copolymer properties
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Multi-scale Modeling of the Polymerization of Thiolactone Containing Monomers based on Amine-Thiol-Ene Conjugation Chemistry
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First time measurement of the short-long termination reactivity via the RAFT-CLD-T technique
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Improved insights on the kinetics of the radical sulfinyl PPV polymerization
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Systematic Investigation of Alkyl Sulfonate Initiators for the Cationic Ring-Opening Polymerization of 2-Ethyl -2-Oxazoline
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Midchain Radical Migration: From Experimental Observation to Improved Modelling of Acrylate Polymerizations
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Regioselective etherification of b-citronellene catalyzed by zeolite beta
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Ethanol dehydration: from ab initio to industrial reactor simulation
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Assesment of different zeolites in butanol dehydration
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Pt-based bimetallic catalysts for alkane dehydrogenation: structural, spectroscopic, and kinetic characterization
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Theoretical study of butanol dehydration on Zeolites
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Understanding atomic layer deposition of aluminaover (100) hydroxylated gamma Al2O3 surface using DFT calculations
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Recent advances in kinetic Monte Carlo techniques for an improved understanding of polymerization processes
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Coverage dependent kinetics of benzene hydrogenation on Pt and Pd catalysts
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The pyrolysis of γ-valerolactone: experiments and initial modeling
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Periodic DFT study of benzene adsorption on Pd(100) and Pd(110) at medium and saturation coverage
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Thermodynamic study of benzene and hydrogen coadsorption on Pd(111)
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4-dimensional modeling strategy for an improved understanding of miniemulsion NMP of acrylates initiated by SG1-macroinitiator
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Improved kinetic Monte Carlo simulation of chemical composition-chain length distributions in polymerization processes
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Fed-batch control and visualization of monomer sequences of individual ICAR ATRP gradient copolymer chains
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Controlled synthesis of poly(BMA-co-BA) via ARGET ATRP: insights and improvement
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Inverse dependencies on the polymerization rate in atom transfer radical polymerization of N-isopropylacrylamide in aqueous medium
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Computer aided optimization of conditions for fast and controlled ICAR ATRP of n-Butyl acrylate
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Kinetic modeling of radical thiol-ene chemistry for macromolecular design: importance of side reactions and diffusional limitations
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Kinetic modeling of hydrogen abstractions involving sulfur radicals
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Production of bio-ethene and propene: alternatives for bulk chemicals and polymers
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A theoretical exploration of the potential of ICAR ATRP for one- and two-pot synthesis of well-defined diblock copolymers
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Comparative kMC study of the sulfinyl and dithiocarbamate precursor routes toward highly regioregular MDMO-PPV
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Assessment of end-group functionality in atom transfer radical polymerization of N-isopropylacrylamide
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The crucial role of diffusional limitations in controlled radical polymerization (feature article)
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ARGET ATRP of butyl methacrylate: utilizing kinetic modeling to understand experimental trends
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Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study
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Kinetics of homolytic substitutions by hydrogen atoms at thiols and sulfides
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Bivariate kinetic Monte Carlo simulations to unravel the role of mid-chain radical migration in the synthesis of low dispersity acrylate macromonomers
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Evaluation of gradient quality of copoly(2-oxazoline)s
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Modeling of expandable polystyrene and polyacrylamide kinetics: model accuracy and intrinsic kinetic parameters
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- Conference Paper
- C3
- open access
Tuning the gradient quality via controlled radical polymerization
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- Conference Paper
- C3
- open access
One- and two-pot synthesis of well-defined diblock copolymers by ICAR ATRP: a theoretical exploration
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- Conference Paper
- C3
- open access
Kinetic modeling explains inherent limitations of radical thiol-ene chemistry for macromolecular design
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Group additive values for the gas phase standard enthalpy of formation, entropy and heat capacity of oxygenates
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Symmetry identification of molecules and reactions using group theory for automatic reaction network generation applications
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Multivariate kinetic Monte Carlo simulation: the case of radical (co)polymerizations
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Ab initio study of alumina-atomic layer deposition process
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- Conference Paper
- C3
- open access
Ab initio based micro-kinetic modeling of benzene hydrogenation on Pd(111) as a function of hydrogen coverage
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Assessing the influence of Alloy composition on coke formation in steam cracking reactors
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The kinetic Monte Carlo simulated linear gradient quality as new copolymer property: the case of ATRP
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Kinetic modeling of ARGET ATRP of BMA/BA: the importance of slow initiation at low copper levels
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Efficient stochastic calculation of the chemical composition chain length distribution accounting for possible diffusional limitations
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A kinetic Monte Carlo methodology for tracking monomer sequences in copolymers
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Tackling the cross-termination challenge in radical polymerization through the RAFT-CLD-T technique
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Rate coefficient calculation rules for cyclic hydrocarbons: additions to double bonds (Plenary Lecture)
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Group additivity for the thermochemistry and H-abstraction kinetics of oxygenates
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Ab initio based microkinetic modelling of ethanol dehydration in zeolites
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Micro-kinetic modeling of benzene hydrogenation on Pd(111) as a function of hydrogen coverage
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Ab initio characterization of the Cresol potential energy surface
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Advanced kinetic Monte Carlo optimization of the synthesis of well-defined (co)polymers via atom transfer radical and nitroxide mediated polymerization
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Reaction path and coverage effects analysis of benzene hydrogenation on Pd(111)
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Macromol. React. Eng. 8/2013
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Multi-scale modeling of benzene hydrogenation on Pd(111)
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Macromol. React. Eng. 7/2013
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Kinetic modeling of miniemulsion nitroxide mediated polymerization of styrene: effect of particle diameter and nitroxide partitioning up to high conversion
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Kinetic modeling of ICAR ATRP
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Importance of targeted chain length and nitroxide partitioning in miniemulsion nitroxide mediated polymerization of styrene
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Reduction of CuO-CeO2/Al2O3 and CeO2/Al2O3 catalysts studied by Operando XAS and XRD
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Model based design of controlled radical polymerization
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Kinetic modeling as a tool to evaluate the importance of diffusional limitations and nitroxide partitioning in styrene nitroxide mediated miniemulsion polymerization
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Optimization of ICAR ATRP of styrene at low catalyst ppm levels
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Propane and propene activation on V2O5 based catalysts: a combined ab initio: statistical thermodynamics study
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Reaction path analysis of propene selective oxidation over V2O5 and V2O5/TiO2
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Experimental and modeling study of thermal decomposition of exotetrahydrocyclopentadiene rodicyclopentadiene
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- Conference Paper
- C3
- open access
Genesys: automatic generation of quantitative kinetic models
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- Conference Paper
- C1
- open access
Production of bio-Olefins: tall-oils and waste greases to green chemicals and polymers
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Development of detailed mechanisms from first principle calculations with application to biomass chemistry
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- Conference Paper
- C3
- open access
Model based determination of linear gradient quality of ATRP copolymers
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- Conference Paper
- C3
- open access
Production of green olefins by steam cracking of hydrodeoxygenated tall oils
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Reactions of bioalcohols in H-FAU, H-MOR, H-ZSM-5 and H-ZSM-22
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- Journal Article
- A1
- open access
First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
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Reaction path analysis of propene selective oxidation over V2O5 and V2O5/TiO2
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Linear gradient quality of ATRP copolymers
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A comprehensive study of methyl decanoate pyrolysis
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- Journal Article
- A1
- open access
Kinetics of alpha hydrogen abstractions in thiols, sulfides and thiocarbonyl compounds
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Liquid-phase alkylation of benzene with octenes over Y zeolites: kinetic modeling including acidity descriptors
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Wood-derived olefins by steam cracking of hydrodeoxygenated tall oils
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Genesys: kinetic model construction using chemo-informatics
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Tuning polymer properties through competitive processes
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Catalytic cracking of alkanes on FAU: single-event microkinetic modeling including acidity descriptors
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Reaction path analysis of propane selective oxidation over V2O5 and V2O5/TiO2
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Isobutene Protonation in H-FAU, H-MOR, H-ZSM-5, and H-ZSM-22
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Experimental and modeling study of thermal decomposition of exo- tetrahydrodicyclopentadiene
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- Conference Paper
- C3
- open access
Steam cracking of renewable feedstock: ab initio based modeling of thermochemistry
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- Conference Paper
- C1
- open access
Group additive modeling of biodiesel pyrolysis: methyldecanoate case study
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Benzene hydrogenation on Pt3M bimetallic catalysts : a first principles study
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Ab initio study of the adsorption of C1-C4 alcohols in H-ZSM-5 zeolite
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Multi-scale modeling of benzene hydrogenation on Pd-based bimetallic catalysts
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Benzene hydrogenation on Pt3M bimetallic catalysts: first principles based reactivity descriptors
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- Conference Paper
- C3
- open access
Automatic reaction network using chemo-informatics
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- Journal Article
- A1
- open access
Theoretical study of the adsorption of the Butanol isomers in H-ZSM-5
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First principle-based simulation of ethane steam cracking
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Kinetic modeling as a tool to understand and improve the nitroxide mediated polymerization of styrene
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Catalytic and molecular separation properties of Zeogrids and Zeotiles
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Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
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Kinetic study of the thermal rearrangement of cis- and trans-2-pinanol
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Adsorption of C2-C8 n-alkanes in zeolites
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Rapeseed oil methyl ester pyrolysis : on-line product analysis using comprehensive two-dimensionalgas chromatography
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Periodic DFT-D study of the adsorption of C1-C4 alcohols in H-ZSM-5
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Aqueous controlled radical polymerization of acrylamides: macromolecular engineering using kinetic modeling
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Steam cracking of heavy oil fractions revisited
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Hydrogenated amorphous silicon nanostructures: novel structure–reactivity relationships for cyclization and ring opening in the gas phase
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Modeling the gas-phase thermochemistry of organosulfur compounds
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Evaluation of coupling efficiency for radical thiol-ene chemistry
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Kinetic Monte Carlo modeling of precursor route synthesis for conjugated polymers
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- Conference Paper
- C3
- open access
Using artificial neural networks to reconstruct the composition of complex feedstocks
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- Conference Paper
- C3
- open access
Automatic reaction network generation using chemo-informatics
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Effect of nanopore dimension and network topology on alkene sorption thermodynamics
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- Conference Paper
- C1
- open access
Modeling the thermal rearrangements of bicyclic monoterpenes
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Thermal cracking of renewables for the sustainable production of chemicals and materials
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Physisorption and chemisorption of linear alkenes in zeolites: a combined QM-Pot(MP2//B3LYP:GULP)–statistical thermodynamics study
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Origin of the difference in branching in acrylates polymerization under controlled and free radical conditions: a computational study of competitive processes
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Modeling the composition of crude oil fractions using constrained homologous series
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Biomass to olefins: cracking of renewable naphtha
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Kinetic Monte Carlo modeling of the sulfinyl precursor route for poly(p-phenylene vinylene) synthesis
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Modeling the pyrolysis of methyldecenoate and methyldecanoate
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- Journal Article
- A1
- open access
Hydrogen radical additions to unsaturated hydrocarbons and the reverse β-scission reactions: modeling of activation energies and pre-exponential factors
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Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions
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From biomass to ethylene: steam cracking of renewable naphtha
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Theoretical study of the adsorption of C1-C4 primary alcohols 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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Initiator efficiency modeling for vinyl chloride suspension polymerization
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Catalytic cracking of methylcyclohexane on FAU, MFI, and bimodal porous materials: influence of acid properties and pore topology
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- Journal Article
- A1
- open access
Theoretical study of the effect of (001) TiO2 anatase support on V2O5
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Catalytic cracking of 2,2,4-trimethylpentane on FAU, MFI, and bimodal porous materials: influence of acid properties and pore topology
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Comprehensive 2D gas chromatography: the new standard for offline and online analysis of petrochemical samples
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Time-resolved operando X-ray absorption study of CuO-CeO2/Al2O3 catalyst during total oxidation of propane
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Quick EXAFS measurements at SAMBA-SOLEIL:Cu K and Ce LIII edge
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From biomass to ethylene: steam cracking of renewable naphtha
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New modeling insights in SG1-mediated styrene polymerization
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Assessment of control in atom transfer radical polymerization and nitroxide mediated polymerization of styrene: a comparative study
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Kinetic modeling of quinoid polymerizations as precursor routes toward PPV synthesis: influence of reaction conditions on polymer yield
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Kinetic study of the thermal rearrangement of cis- and trans-2-pinanol
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First principles study of propane oxidation on supported and unsupported V2O5 catalysts: C-H bond activation and reaction path analysis
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Kinetic modeling of atom transfer radical and nitroxide mediated polymerization
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Comprehensive 2D gas chromatography for thermochemical conversion processes of biomass
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New routes to ethylene
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Atom transfer radical polymerization of isobornyl acrylate: a kinetic modeling study
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Theoretical study of the thermal decomposition of dimethyl disulfide
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Molecular reconstruction of complex hydrocarbon mixtures: an application of principal component analysis
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On-line analysis of complex hydrocarbon mixtures using comprehensive two-dimensional gas chromatography
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Modeling of the adsorption of C1-C4 alcohols in H-ZSM-5
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Kinetic modeling of the sulfinyl route toward the synthesis of conjugated polymers : competition between anionic and radical initiation
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Kinetic correlations for H2 addition and elimination reaction mechanisms during silicon hydride pyrolysis
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Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity
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Analytics driving kinetics: thermochemical conversion of heavy petroleum fractions
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- Conference Paper
- C1
- open access
Kinetic modelling of the formation and polymerization of para-quinodimethane derivatives for the synthesis of poly(para-phenylene vinylene) precursors
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- Conference Paper
- C1
- open access
Catalytic cracking on FAU, MFI and BIPOMs : effect of acidity and framework topology
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Steam cracking of heavy oil fractions : harnessing on-line GCxGC
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Thermodynamics and kinetics of in situ nitroxide mediated polymerization
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Hydrogen abstraction from hydrocarbons: modeling of activation energies and pre-exponential factors
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Investigation of reactive center substituent effects on the primary reaction classes during silicon hydride pyrolysis: novel methodology for Arrhenius parameter estimation
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Effect of process conditions and feedstock composition on run lengths of steam cracking coils
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Exploring 1,2-Hydrogen shift in silicon nanoparticles with G3//B3LYP: application of transition state group additivity
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A theoretical study of the thermodynamics and kinetics of small organosulfur compounds
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- Conference Paper
- C1
- open access
Ab initio study of in-situ nitroxide mediated polymerization : level of theory study and assessment of nitrone structure influences on thermodynamics and kinetics
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Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio – statistical thermodynamics study
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Importance of radical transfer in precipitation polymerization: the case of vinyl chloride suspension polymerization
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Methodology for kinetic modeling of atom transfer radical polymerization
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Coke formation in the Transfer Line Exchanger (TLE) during steam cracking of hydrocarbons
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Microkinetic modeling of structural properties of poly(vinyl chloride)
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Exploring 1,2-hydrogen shift in silicon nanoparticles: reaction kinetics from quantum chemical calculations and derivation of Transition State Group Additivity (TSGA) database
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In-situ XAS study of the Cu and Ce local structural changes in a CuO CeO2/Al2O3 catalyst under propane reduction and re-oxidation
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Effect of operating conditions and feedstock composition on run length of steam cracking coils
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- Conference Paper
- C1
- open access
Resonance stabilization during the group additive modeling of the kinetics of hydrogen abstraction from hydrocarbons
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- Conference Paper
- C1
- open access
Ab initio modeling of the elementary reactions during thermal decomposition of polysulfides
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First principles based simulations of steam cracking of ethane/propane and ethane/butane mixtures
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- Conference Paper
- C3
- open access
New modeling strategy for atom transfer radical polymerization
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- Conference Paper
- C3
- open access
Linking polymer properties to process conditions for vinyl chloride suspension polymerization processes
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- Conference Paper
- C3
- open access
Single event microkinetics of (cyclo)alkane cracking on Y and ZSM-5 zeolites
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Multi-scale modeling and design of heterogeneously catalyzed reactions
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- Conference Paper
- C3
- open access
In situ X-ray absorption study of the total oxidation of propane over CuO-CeO2/Al2O3
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- Conference Paper
- C3
- open access
In situ X-ray absorption study of CuO-CeO2/Al2O3 catalysts in the total oxidation of propane
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Challenges of modeling steam cracking of heavy feedstocks
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Influence of silicon and silicon/sulfur-containing additives on coke formation during steam cracking of hydrocarbons
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Catalytic cracking of (cyclo)alkanes on FAU and MFI zeolites
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Ab initio modeling of propene oxidation on V2O5 catalysts
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First principles based micro kinetic modeling of zeolite catalyzed hydrocarbon conversion reactions
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First principles based simulations of of steam cracking of light hydrocarbons
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Kinetic modeling of the atom transfer radical polymerization of methyl methacrylate: conditions for control
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Suspension polymerization reactions and reactors
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Ab initio modelling of steam cracking
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Transition State Group Additivity: a novel scheme to predict reaction barriers from quantum chemical calculations for kinetic model development of silicon hydride nanoparticle formation
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Kinetics as a tool for catalyst design
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Alkylation of benzene with alkenes in acidic zeolites: an ab initio study
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Ab initio study of alkene activation on vanadium oxide based catalysts
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Physisorption and chemisorption of alkenes: ab initio study of the influence of alkene structure and zeolite topology
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A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride)
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First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals
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Physisorption and chemisorption of hydrocarbons in H-FAU using QM-Pot(MP2//B3LYP) calculations
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- Journal Article
- A1
- open access
Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors
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Kinetic modeling of atom transfer radical polymerization: linking control to reaction rates
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Taking optimal advantage of feedstock flexibility with Coilsim1D
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Dimensional analysis for scaling up and down steam cracking coils
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Molecular reconstruction of naphtha steam cracking feedstocks based on commercial indices
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A joined theoretical-experimental investigation on the H-1 and C-13 NMR chemical shifts of chloro-alkenes
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- Conference Paper
- C1
- open access
Challanges of Modeling Steam cracking of heavy feedstocks
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- Conference Paper
- C3
- open access
Ab initio study of the mechanism of the thermal decomposition of acyclic polysulfides
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Modelling the formation of structural defects during the suspension polymerization of vinyl chloride
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Development of a fundamental kinetic model for the simulation of pilot- and industrial scale batch suspension polymerization reactors
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Single event microkinetics of alkane cracking on FAU and MFI zeolites
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Reconstruction of the molecular composition of complex feedstocks for petrochemical production processes
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Influence of dimethyl disulfide on coke formation during steam cracking of hydrocarbons
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Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values
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Effects of acid properties of Y zeolites on the liquid-phase alkylation of benzene with 1-octene: a reaction path analysis
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Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons
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Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions
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Ab initio group contribution method for activation energies of hydrogen abstraction reactions
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Dimensional Analysis as s tool for scaling-up steam cracking coils
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Ab initio rate coefficients for hydrogen abstraction reactions
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Physisorption of C2-C8 alkenes in H-FAU and H-ZSM-5
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Modeling the formation of structural defects during the suspension polymerization of vinyl chloride
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Adsorption of cyclohexadiene, cyclohexene and cyclohexane on Pt(111)
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Kinetic modeling of the isomerization and Alkylation reaction paths involved in the synthesis of linear Alkylbenzenes over Y Zeolites
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The influence of phosphorus containing compounds on steam cracking of n-hexane
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Kinetics of heterogeneously MgO-catalyzed transesterification
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Automatic reaction network generation using RMG for steam cracking of n-hexane
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Simulation of heterogeneously MgO-catalyzed transesterification for fine-chemical and biodiesel industrial production
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Ab initio study of free-radical polymerization: Polyethylene propagation kinetics
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Chemisorption of alkenes in H-FAU: description of the alkoxide bond using a combined QM/MM approach
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Two severity indices for scale-up of steam cracking coils
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Microkinetic model for the alkylation of benzene with octenes over Y zeolites
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Microkinetic model for the alkylation of benzene with octenes over Y zeolites
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Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals
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First-principles based kinetic model for the hydrogenation of toluene
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First principles based kinetic modeling of industrial catalytic reactions: hydrogenation of mono aromatic compounds
(2005) -
Ab initio reaction path analysis of catalytic reactions: benzene hydrogenation and cyclohexane dehydrogenation
(2005) -
Heterogeneously MgO-catalyzed transesterification for fine-chemical and biodiesel industrial production
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Kinetic modeling of the vinyl chloride suspension polymerization
(2005) -
Kinetic modeling of vinyl chloride suspension polymerization taking into account polymer microstructure
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Heterogeneously MgO-catalysed transesterification for fine chemical and biodiesel industrial production
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Ab initio reaction path analysis of benzene hydrogenation to cyclohexane on Pt(111)
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Comparative study of kinetics and reactivity indices of free radical polymerization reactions
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Density functional theory investigation of the stereochemistry effects on H-1 and C-13 NMR chemical shifts of poly(vinyl chloride) oligomers
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The structure of supported and unsupported vanadium oxide under calcination, reduction and oxidation determined with XAS
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Solid acid catalysts for alkylation of aromatics
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First principles based kinetic model for the hydorgenation of aromatic compounds