Lista de obras -

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

artículo científico publicado en 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

artículo científico publicado en 2006

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

artículo científico publicado en 2006

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

artículo científico publicado en 2007

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2016

Computational Study and Kinetic Analysis of the Aminolysis of Thiolactones

artículo científico publicado en 2015

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

artículo científico publicado en 2018

Estimating the photodissociation quantum yield from PLP-SEC peak heights

article

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

artículo científico publicado en 2019

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

Experimental and theoretical methods in kinetic studies of heterogeneously catalyzed reactions

artículo científico publicado en 2014

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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2005

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

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado el 23 de agosto de 2010

Kinetic modeling of hydrogen abstractions involving sulfur radicals

artículo científico publicado en 2013

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

Kinetics of Homolytic Substitutions by Hydrogen Atoms at Thiols and Sulfides ⬇️

artículo científico publicado el 15 de abril de 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2019

Modeling the Gas‐Phase Thermochemistry of Organosulfur Compounds ⬇️

artículo científico publicado el 23 de mayo de 2011

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

artículo científico publicado en 2009

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

artículo científico publicado en 2011

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

artículo científico publicado en 2010

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

artículo científico publicado en 2009

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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2002

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

Theoretical Study of the Thermal Decomposition of Dimethyl Disulfide ⬇️

artículo científico publicado el 7 de octubre de 2010

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

artículo científico publicado en 2010

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

artículo científico publicado en 2007

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

artículo científico publicado en 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.

artículo científico publicado en 2012

Lista de obras de

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Computational Study and Kinetic Analysis of the Aminolysis of Thiolactones

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

Estimating the photodissociation quantum yield from PLP-SEC peak heights

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

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

Experimental and theoretical methods in kinetic studies of heterogeneously catalyzed reactions

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

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

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

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

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

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

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

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

Kinetic Modeling of ICAR ATRP

Kinetic Modeling of Jet Propellant-10 Pyrolysis

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

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

Kinetic modeling of hydrogen abstractions involving sulfur radicals

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

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

Kinetics of Homolytic Substitutions by Hydrogen Atoms at Thiols and Sulfides ⬇️

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

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

Linear Gradient Quality of ATRP Copolymers

Model-Based Design To Push the Boundaries of Sequence Control

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

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

Modeling the Gas‐Phase Thermochemistry of Organosulfur Compounds ⬇️

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

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

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

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

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

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

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

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

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

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

Theoretical Study of the Thermal Decomposition of Dimethyl Disulfide ⬇️

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

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

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

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

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

Visualization and design of the functional group distribution during statistical copolymerization

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