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

Experimental and computational study of the initial decomposition of gamma-valerolactone

(2015) Ruben De Bruycker et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Formic acid decomposition on Au catalysts: DFT, microkinetic modeling, and reaction kinetics experiments

(2014) Suyash Singh et al.   AICHE JOURNAL

An experimental and kinetic modeling study of cyclopentadiene pyrolysis: First growth of polycyclic aromatic hydrocarbons

(2014) Marko R. Djokic et al.   COMBUSTION AND FLAME

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

(2014) Nick M. Vandewiele et al.   ENERGY & FUELS

Combined Comprehensive Two-Dimensional Gas Chromatography Analysis of Polyaromatic Hydrocarbons/Polyaromatic Sulfur-Containing Hydrocarbons (PAH/PASH) in Complex Matrices

(2014) Thomas Dijkmans et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Progress in Understanding Low-Temperature Organic Compound Oxidation Using a Jet-Stirred Reactor

(2014) Olivier Herbinet et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Evaluation of Combustion Mechanisms Using Global Uncertainty and Sensitivity Analyses: A Case Study for Low-Temperature Dimethyl Ether Oxidation

(2014) Alison S. Tomlin et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Data Formats for Elementary Gas Phase Kinetics, Part 1: Unique Representations of Species at the Molecular Level

(2014) DONALD R. BURGESS et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Reduced Kinetic Schemes of Complex Reaction Systems: Fossil and Biomass-Derived Transportation Fuels

(2014) ELISEO RANZI et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Detailed compositional characterization of plastic waste pyrolysis oil by comprehensive two-dimensional gas-chromatography coupled to multiple detectors

(2014) Hilal E. Toraman et al.   JOURNAL OF CHROMATOGRAPHY A

Integrated Stefan–Maxwell, Mean Field, and Single-Event Microkinetic Methodology for Simultaneous Diffusion and Reaction inside Microporous Materials

(2014) B. D. Vandegehuchte et al.   Journal of Physical Chemistry C

Computational fluid dynamics-based design of finned steam cracking reactors

(2013) Carl M. Schietekat et al.   AICHE JOURNAL

Kinetic modeling of the thermal degradation and combustion of biomass

(2013) Eliseo Ranzi et al.   CHEMICAL ENGINEERING SCIENCE

Group Additive Values for the Gas-Phase Standard Enthalpy of Formation, Entropy and Heat Capacity of Oxygenates

(2013) Paschalis D. Paraskevas et al.   CHEMISTRY-A EUROPEAN JOURNAL

Combustion and pyrolysis of iso-butanol: Experimental and chemical kinetic modeling study

(2013) Shamel S. Merchant et al.   COMBUSTION AND FLAME

A computational tool for the detailed kinetic modeling of laminar flames: Application to C2H4/CH4 coflow flames

(2013) Alberto Cuoci et al.   COMBUSTION AND FLAME

A wide range kinetic modeling study of pyrolysis and oxidation of benzene

(2013) Chiara Saggese et al.   COMBUSTION AND FLAME

An experimental and modeling study of the low- and high-temperature oxidation of cyclohexane

(2013) Zeynep Serinyel et al.   COMBUSTION AND FLAME

Comparative Study on Cyclohexane and Decalin Oxidation

(2013) Andrea Comandini et al.   ENERGY & FUELS

Kinetic Modeling Study of Polycyclic Aromatic Hydrocarbons and Soot Formation in Acetylene Pyrolysis

(2013) Chiara Saggese et al.   ENERGY & FUELS

Hexadecane mechanisms: Comparison of hand-generated and automatically generated with pathways

(2013) Ismail E. Mersin et al.   FUEL

Production of bio-ethene and propene: alternatives for bulk chemicals and polymers

(2013) Thomas Dijkmans et al.   GREEN CHEMISTRY

Generalized Model of Hydrocarbons Pyrolysis Using Automated Reactions Network Generation

(2013) Adam Karaba et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Lumping and Reduction of Detailed Kinetic Schemes: an Effective Coupling

(2013) Alessandro Stagni et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

A Hierarchical and Comparative Kinetic Modeling Study of C1− C2Hydrocarbon and Oxygenated Fuels

(2013) Wayne K. Metcalfe et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Acetylene Pyrolysis in Tubular Reactor

(2013) O. A. Rokstad et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Single-Event MicroKinetics: Catalyst design for complex reaction networks

(2013) J.W. Thybaut et al.   JOURNAL OF CATALYSIS

Biomass pyrolysis: Thermal decomposition mechanisms of furfural and benzaldehyde

(2013) AnGayle K. Vasiliou et al.   JOURNAL OF CHEMICAL PHYSICS

Interpretation and Application of Reaction Class Transition State Theory for Accurate Calculation of Thermokinetic Parameters Using Isodesmic Reaction Method

(2013) Bi-Yao Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rate Rules, Branching Ratios, and Pressure Dependence of the HO2 + Olefin Addition Channels

(2013) Stephanie M. Villano et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

(2013) Stephen J. Klippenstein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetic Modeling of Radical Thiol–Ene Chemistry for Macromolecular Design: Importance of Side Reactions and Diffusional Limitations

(2013) Pieter Derboven et al.   MACROMOLECULES

Kinetics of the hydrogen abstraction ·C2H5 + alkane → C2H6 + alkyl reaction class: an application of the reaction class transition state theory

(2013) Artur Ratkiewicz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of alkanes by atomic chlorine

(2013) Tammarat Piansawan et al.   Computational and Theoretical Chemistry

Theoretical kinetic investigation of thermal decomposition of methylcyclohexane

(2013) Long Chen et al.   Computational and Theoretical Chemistry

An application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of hydrogen with methyl esters at the methoxy group

(2013) Quan-De Wang et al.   Computational and Theoretical Chemistry

Wood-derived olefins by steam cracking of hydrodeoxygenated tall oils

(2012) Steven P. Pyl et al.   BIORESOURCE TECHNOLOGY

Genesys: Kinetic model construction using chemo-informatics

(2012) Nick M. Vandewiele et al.   CHEMICAL ENGINEERING JOURNAL

Update 1 of: Sensitivity Analysis for Chemical Models

(2012) Andrea Saltelli et al.   CHEMICAL REVIEWS

An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure

(2012) Zhandong Wang et al.   COMBUSTION AND FLAME

An Experimental and Kinetic Modeling Study of Pyrolysis and Combustion of Acetone–Butanol–Ethanol (ABE) Mixtures

(2012) Kevin M. Van Geem et al.   COMBUSTION SCIENCE AND TECHNOLOGY

Language-oriented rule-based reaction network generation and analysis: Applications of RING

(2012) Srinivas Rangarajan et al.   COMPUTERS & CHEMICAL ENGINEERING

Language-oriented rule-based reaction network generation and analysis: Description of RING

(2012) Srinivas Rangarajan et al.   COMPUTERS & CHEMICAL ENGINEERING

Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation

(2012) Gregory R. Magoon et al.   COMPUTERS & CHEMICAL ENGINEERING

JTHERGAS: Thermodynamic estimation from 2D graphical representations of molecules

(2012) Edward S. Blurock et al.   ENERGY

Tree structure for intermolecular hydrogen abstraction from hydrocarbons (C/H) and generic rate constant rules for abstraction by vinyl radical

(2012) Sumathy Raman et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

RCARM: Reaction classification using automated reaction mapping

(2012) Tina M. Kouri et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Detailed chemical kinetic modeling of JP-10 (exo-tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps

(2012) Gregory R. Magoon et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Freely Available Conformer Generation Methods: How Good Are They?

(2012) Jean-Paul Ebejer et al.   Journal of Chemical Information and Modeling

Kinetic Solvent Effects on Hydrogen Abstraction from Phenol by the Cumyloxyl Radical. Toward an Understanding of the Role of Protic Solvents

(2012) Massimo Bietti et al.   JOURNAL OF ORGANIC CHEMISTRY

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

(2012) Aäron G. Vandeputte et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The thermal decomposition of 2,5-dimethylfuran

(2012) Marko Djokic et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

On the kinetics of the C5H5+C5H5 reaction

(2012) Carlo Cavallotti et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Biomass to olefins: Cracking of renewable naphtha

(2011) Steven P. Pyl et al.   CHEMICAL ENGINEERING JOURNAL

Detailed mechanistic modeling of poly(styrene peroxide) pyrolysis using kinetic Monte Carlo simulation

(2011) R. Vinu et al.   CHEMICAL ENGINEERING SCIENCE

The frequently overlooked importance of solvent in free radical syntheses

(2011) Grzegorz Litwinienko et al.   CHEMICAL SOCIETY REVIEWS

Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models

(2011) Frédérique Battin-Leclerc et al.   CHEMICAL SOCIETY REVIEWS

Modeling the Gas-Phase Thermochemistry of Organosulfur Compounds

(2011) Aäron G. Vandeputte et al.   CHEMISTRY-A EUROPEAN JOURNAL

A transport-flux-based directed relation graph method for the spatially inhomogeneous instantaneous reduction of chemical kinetic mechanisms

(2011) L. Tosatto et al.   COMBUSTION AND FLAME

A comprehensive study of methyl decanoate pyrolysis

(2011) Steven P. Pyl et al.   ENERGY

Modeling the Composition of Crude Oil Fractions Using Constrained Homologous Series

(2011) Steven P. Pyl et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

(2011) Steven P. Pyl et al.   JOURNAL OF CHROMATOGRAPHY A

Automatic estimation of pressure-dependent rate coefficients

(2011) Joshua W. Allen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Addition of carbon centered radicals to methyl 3-(methylamino)acrylate: The regioselectivity of radical addition to enamino esters

(2011) Alberto García et al.   Computational and Theoretical Chemistry

Molecular reconstruction of complex hydrocarbon mixtures: An application of principal component analysis

(2010) Steven P. Pyl et al.   AICHE JOURNAL

First principle-based simulation of ethane steam cracking

(2010) Maarten K. Sabbe et al.   AICHE JOURNAL

The calculation of thermodynamic properties of molecules

(2010) Veronique van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

A path flux analysis method for the reduction of detailed chemical kinetic mechanisms

(2010) Wenting Sun et al.   COMBUSTION AND FLAME

Comprehensive reaction mechanism for n-butanol pyrolysis and combustion

(2010) Michael R. Harper et al.   COMBUSTION AND FLAME

Is conformational sampling of drug-like molecules a solved problem?

(2010) I-Jen Chen et al.   DRUG DEVELOPMENT RESEARCH

Accurate High-Temperature Reaction Networks for Alternative Fuels: Butanol Isomers

(2010) Kevin M. Van Geem et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Kinetics of the hydrogen abstraction R−OH + H → R•−OH + H2 reaction class: An application of the reaction class transition state theory

(2010) Artur Ratkiewicz et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Oxidation of methyl and ethyl butanoates

(2010) M. H. Hakka et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Automated mechanism generation. Part 2: application to atmospheric chemistry of alkanes and oxygenates

(2010) Shumaila S. Khan et al.   JOURNAL OF ATMOSPHERIC CHEMISTRY

Automated mechanism generation. Part 1: mechanism development and rate constant estimation for VOC chemistry in the atmosphere

(2010) Shumaila S. Khan et al.   JOURNAL OF ATMOSPHERIC CHEMISTRY

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

(2010) Kevin M. Van Geem et al.   JOURNAL OF CHROMATOGRAPHY A

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

(2010) Andrew J. Adamczyk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling study of the low-temperature oxidation of large methyl esters from C11 to C19

(2010) Olivier Herbinet et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Kinetics of elementary reactions in low-temperature autoignition chemistry

(2010) Judit Zádor et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

The use of dynamic adaptive chemistry in combustion simulation of gasoline surrogate fuels

(2009) Long Liang et al.   COMBUSTION AND FLAME

An experimental and kinetic modeling study of n-propanol and iso-propanol combustion

(2009) Alessio Frassoldati et al.   COMBUSTION AND FLAME

Conformational Sampling and Energetics of Drug-Like Molecules

(2009) Nicolas Foloppe et al.   CURRENT MEDICINAL CHEMISTRY

Approaches and Software Tools for Modeling Lignin Pyrolysis†

(2009) Zhen Hou et al.   ENERGY & FUELS

A fitting formula for the falloff curves of unimolecular reactions

(2009) Peng Zhang et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

How accurate are continuum solvation models for drug-like molecules?

(2009) Jacob Kongsted et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Exploring 1,2-Hydrogen Shift in Silicon Nanoparticles: Reaction Kinetics from Quantum Chemical Calculations and Derivation of Transition State Group Additivity Database

(2009) Andrew J. Adamczyk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2009) Maarten K. Sabbe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kinetic Modeling of Large‐Scale Reaction Systems

(2008) Teh C. Ho   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Physicochemical Properties and Thermochemistry of Propellanes

(2008) Antoine Osmont et al.   ENERGY & FUELS

First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals

(2008) Maarten K. Sabbe et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Challenges of Modeling Steam Cracking of Heavy Feedstocks

(2008) K. M. Van Geem et al.   Oil & Gas Science and Technology-Revue d IFP Energies nouvelles

Toward accommodating realistic fuel chemistry in large-scale computations

(2008) Tianfeng Lu et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Kinetics of hydrogen abstraction O(3P)+alkane→OH+alkyl reaction class: An application of the reaction class transition state theory

(2007) Lam K. Huynh et al.   COMBUSTION AND FLAME

A review of features in current automatic generation software for hydrocarbon oxidation mechanisms

(2007) Sauro Pierucci et al.   COMPUTERS & CHEMICAL ENGINEERING