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List of works by Marie-Françoise Reyniers

A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride).

scientific article published in November 2008

A novel method for the measurement of degenerative chain transfer coefficients: proof of concept and experimental validation

Ab initio derived group additivity model for intramolecular hydrogen abstraction reactions

scientific article published on 01 April 2018

Ab initio group contribution method for activation energies of hydrogen abstraction reactions

scientific article

Ab initio study of free-radical polymerization: polyethylene propagation kinetics

scientific article published in January 2006

Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions

scientific article published on 3 August 2007

Ab-Initio-Based Kinetic Modeling to Understand RAFT Exchange: The Case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene

scientific article published on 27 October 2017

Access to the β-scission rate coefficient in acrylate radical polymerization by careful scanning of pulse laser frequencies at elevated temperature

Alumina-based Coating for Coke Reduction in Steam Crackers

scientific article published on 26 April 2020

An Update on the Pivotal Role of Kinetic Modeling for the Mechanistic Understanding and Design of Bulk and Solution RAFT Polymerization

An alternative method to estimate the bulk backbiting rate coefficient in acrylate radical polymerization

article

An evaluation of the impact of SG1 disproportionation and the addition of styrene in NMP of methyl methacrylate

article

Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy, and Adsorption Free Energy of Ethanol in H-ZSM-5

Automatic Mechanism and Kinetic Model Generation for Gas- and Solution-Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

article

Automatic reaction network generation using RMG for steam cracking of n-hexane

Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study

scientific article published on 28 June 2013

Bond dissociation energies of organophosphorus compounds: an assessment of contemporary ab initio procedures

scientific article published in March 2010

Carbon-centered radical addition and beta-scission reactions: modeling of activation energies and pre-exponential factors

scientific article published in January 2008

Catalytic Cracking of 2,2,4-Trimethylpentane on FAU, MFI, and Bimodal Porous Materials: Influence of Acid Properties and Pore Topology

Catalytic Cracking of Methylcyclohexane on FAU, MFI, and Bimodal Porous Materials: Influence of Acid Properties and Pore Topology

Catalytic and molecular separation properties of Zeogrids and Zeotiles

Chain Transfer in Degenerative RAFT Polymerization Revisited: A Comparative Study of Literature Methods

Computational Investigation of the Aminolysis of RAFT Macromolecules

scientific article published on 3 November 2016

Computational Study and Kinetic Analysis of the Aminolysis of Thiolactones

scientific article published on 17 August 2015

Effect of Long-Term High Temperature Oxidation on the Coking Behavior of Ni-Cr Superalloys

scientific article published on 04 October 2018

Estimating the photodissociation quantum yield from PLP-SEC peak heights

article

Evaluation of a Ti-Base Alloy as Steam Cracking Reactor Material

scientific article published on 10 August 2019

Experimental and Modeling Study on the Thermal Decomposition of Jet Propellant-10

Experimental and theoretical methods in kinetic studies of heterogeneously catalyzed reactions

scientific article

Exploring 1,2-hydrogen shift in silicon nanoparticles: reaction kinetics from quantum chemical calculations and derivation of transition state group additivity database

scientific article published on 01 October 2009

First principles based group additive values for the gas phase standard entropy and heat capacity of hydrocarbons and hydrocarbon radicals

scientific article published in November 2008

Fusing Light-Induced Step-Growth Processes with RAFT Chemistry for Segmented Copolymer Synthesis: A Synergetic Experimental and Kinetic Modeling Study

Group Additive Kinetics for Hydrogen Transfer Between Oxygenates

scientific article published on 29 June 2015

Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals

scientific article published in August 2005

Group additive values for the gas-phase standard enthalpy of formation, entropy and heat capacity of oxygenates

scientific article published on 10 October 2013

Hydrogen radical additions to unsaturated hydrocarbons and the reverse beta-scission reactions: modeling of activation energies and pre-exponential factors

scientific article published in January 2010

Improved Livingness and Control over Branching in RAFT Polymerization of Acrylates: Could Microflow Synthesis Make the Difference?

scientific article published on 24 September 2015

Insights into the Reaction Mechanism of Ethanol Conversion into Hydrocarbons on H-ZSM-5.

scientific article published on 13 September 2016

Kinetic Modeling of ICAR ATRP

article

Kinetic Modeling of Jet Propellant-10 Pyrolysis

article

Kinetic Monte Carlo Modeling Extracts Information on Chain Initiation and Termination from Complete PLP-SEC Traces

scientific article from 2017

Kinetic correlations for H2 addition and elimination reaction mechanisms during silicon hydride pyrolysis ⬇️

scientific article published on August 23, 2010

Kinetic modeling of hydrogen abstractions involving sulfur radicals.

scientific article

Kinetic modeling of α-hydrogen abstractions from unsaturated and saturated oxygenate compounds by carbon-centered radicals

scientific article published on 14 May 2014

Kinetic modeling of α-hydrogen abstractions from unsaturated and saturated oxygenate compounds by hydrogen atoms

scientific article published on 26 September 2014

Kinetics of homolytic substitutions by hydrogen atoms at thiols and sulfides

scientific article published on 15 April 2013

Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity

scientific article published on 01 June 2010

Kinetics of α hydrogen abstractions from thiols, sulfides and thiocarbonyl compounds

scientific article published on 2 August 2012

Linear Gradient Quality of ATRP Copolymers

article

Model-Based Design To Push the Boundaries of Sequence Control

article

Model-Based Visualization and Understanding of Monomer Sequence Formation in Gradient Copoly(2-oxazoline)s On the basis of 2-Methyl-2-oxazoline and 2-Phenyl-2-oxazoline

scholarly article by Paul H. M. Van Steenberge et al published 23 October 2015 in Macromolecules

Modeling of Miniemulsion Polymerization of Styrene with Macro-RAFT Agents to Theoretically Compare Slow Fragmentation, Ideal Exchange and Cross-Termination Cases

scientific article published on 13 February 2019

Modeling the gas-phase thermochemistry of organosulfur compounds

scientific article

Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions

scientific article published on 14 December 2009

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

scientific article

On-line analysis of complex hydrocarbon mixtures using comprehensive two-dimensional gas chromatography.

scientific article

Origin of the Difference between Branching in Acrylates Polymerization under Controlled and Free Radical Conditions: A Computational Study of Competitive Processes

article

Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio-statistical thermodynamics study

scientific article published on 23 February 2009

Quantitative First-Principles Kinetic Modeling of the Aza-Michael Addition to Acrylates in Polar Aprotic Solvents.

scientific article published on December 2016

Rapeseed oil methyl ester pyrolysis: on-line product analysis using comprehensive two-dimensional gas chromatography.

scientific article published on 21 January 2011

Rule-based ab initio kinetic model for alkyl sulfide pyrolysis

Selective etherification of β-citronellene catalyzed by zeolite beta

Symmetry calculation for molecules and transition states

scientific article published on 24 November 2014

Systematic investigation of alkyl sulfonate initiators for the cationic ring-opening polymerization of 2-oxazolines revealing optimal combinations of monomers and initiators

The Long and the Short of Radical Polymerization

The kinetics of cyclization reactions on polyaromatics from first principles

scientific article

The role of CO2 in the dehydrogenation of propane over WOx–VOx/SiO2

Theoretical Study of the Thermal Decomposition of Dimethyl Disulfide ⬇️

scientific article published on October 7, 2010

Theoretical study of the adsorption of C1-C4 primary alcohols in H-ZSM-5.

scientific article

Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons

scientific article published on 30 October 2007

Thermodynamic study of benzene and hydrogen coadsorption on Pd(111).

scientific article published in October 2014

Thiol-Michael addition in polar aprotic solvents: nucleophilic initiation or base catalysis?

article

TiO2 films prepared by DC magnetron sputtering from ceramic targets

Time-resolved operando X-ray absorption study of CuO–CeO2/Al2O3 catalyst during total oxidation of propane

article published in 2010

Visualization and design of the functional group distribution during statistical copolymerization

scientific article published on 13 August 2019

Wood-derived olefins by steam cracking of hydrodeoxygenated tall oils.

scientific article published on 24 September 2012

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