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Regression and application of kinetic group additivity theory for nitrogenated hydrocarbons
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- Journal Article
- A1
- open access
Steam cracking of sulfur containing compounds : a fundamental modelling study
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- Journal Article
- A1
- open access
O2-dependence of reactions of 1,2-dimethoxyethanyl and 1,2-dimethoxyethanylperoxy isomers
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Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity
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Modeling the thermochemistry of nitrogen-containing compounds via group additivity
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- Journal Article
- A1
- open access
Maximizing the production of high-value chemicals via fast-pyrolysis of lignin-engineered poplars : impact of cinnamyl alcohol dehydrogenase 1 (hpCAD) downregulation
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Which reaction pathways govern the decomposition of sulfur-containing compounds during pyrolysis of fossil and waste resources
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- Journal Article
- A1
- open access
Prospects of complete mineralization of per- and polyfluoroalkyl substances by thermal destruction methods
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- Journal Article
- A1
- open access
Experimental and kinetic study on the gas-phase pyrolysis of syringol
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- Conference Paper
- C3
- open access
Kinetic modelling of chloroethane pyrolysis : a computational case study for chlorinated hydrocarbons
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Kinetics modelling and mechanistic analysis of hydrogenolysis of bisphenol A based polycarbonate over NiO supported on Mg(Al)O
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- Journal Article
- A1
- open access
Combined catalytic and pyrolytic coking model for steam cracking of hydrocarbons
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- Journal Article
- A1
- open access
Review on the pyrolysis products and thermal decomposition mechanisms of polyurethanes
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- Journal Article
- A1
- open access
Detailed kinetic modeling for the pyrolysis of a jet a surrogate
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- Journal Article
- A1
- open access
Experimental and kinetic modeling study on the gas-phase pyrolysis of hydroxycinnamaldehyde model compounds
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- Journal Article
- A1
- open access
A detailed experimental and kinetic modeling study on pyrolysis and oxidation of oxymethylene ether-2 (OME-2)
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- Journal Article
- A1
- open access
The merit of pressure dependent kinetic modelling in steam cracking
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- Conference Paper
- C3
- open access
Pyrolysis and oxidation of ethylamine, dimethylamine and diethylamine : theoretical and kinetic modeling study
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- Journal Article
- A2
- open access
New perspectives into cellulose fast pyrolysis kinetics using a Py-GC × GC-FID/MS system
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- Conference Paper
- C1
- open access
The impact of pressure dependence on pyrolysis
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- Journal Article
- A1
- open access
Machine learning in chemical engineering : strengths, weaknesses, opportunities, and threats
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Distribution changes during thermal degradation of poly(styrene peroxide) by pairing tree-based kinetic Monte Carlo and artificial intelligence tools
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- Journal Article
- A1
- open access
Learning molecular representations for thermochemistry prediction of cyclic hydrocarbons and oxygenates
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- Journal Article
- A1
- open access
Combustion of ethylamine, dimethylamine and diethylamine : theoretical and kinetic modeling study
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- Journal Article
- A1
- open access
Bond additivity corrections for CBS‐QB3 calculated standard enthalpies of formation of H, C, O, N, and S containing species
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- Journal Article
- A1
- open access
The chemistry of chemical recycling of solid plastic waste via pyrolysis and gasification : state-of-the-art, challenges, and future directions
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- Journal Article
- A1
- open access
Distribution changes during thermal degradation of poly(styrene peroxide) by pairing tree-based kinetic Monte Carlo and artificial intelligence tools
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- Journal Article
- A1
- open access
Primary thermal decomposition pathways of hydroxycinnamaldehydes
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- Conference Paper
- C3
- open access
An experimental and modeling study on low- and high-temperature pyrolysis and oxidation of oxymethylene ethers as a sustainable alternative fuel
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- Conference Paper
- C1
- open access
Building a holistic kinetic Monte Carlo modeling framework for achieving carbon circularity in vinyl copolymers
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- Journal Article
- A1
- open access
On the primary thermal decomposition pathways of hydroxycinnamic acids
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- Conference Paper
- C3
- open access
The influence of detailed stereochemistry during kinetic model construction : a case study for the oxidation of cyclohexane
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Combustion of ethylamine, dimethylamine and diethylamine : theoretical and kinetic modeling study
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- Journal Article
- A2
- open access
Pyrolysis study of cinnamaldehyde model compound with analytical Py-GC×GC-FID/TOF-MS
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- Journal Article
- A1
- open access
Experimental and kinetic modeling study of the pyrolysis and oxidation of diethylamine
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- Journal Article
- A1
- open access
Detailed experimental and kinetic modeling study of 3-carene pyrolysis
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- Conference Paper
- C3
- open access
Kinetic Monte Carlo simulations of poly(styrene peroxide) chemical recycling
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- Conference Paper
- C3
- open access
Unravelling the combustion and pyrolysis chemistry of oxymethylene ethers as potential e-fuel
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- Conference Paper
- C3
- open access
A combined modeling and experimental study on low- and high-temperature oxidation chemistry of OME3 as novel fuel additive
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- Journal Article
- A1
- open access
Carbon capture and utilization in the steel industry : challenges and opportunities for chemical engineering
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CBS-QB3 calculated bond additivity corrections for standard enthalpies of formation of C, H, N, O and S containing species
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Detailed experimental and kinetic modeling study of 3-carene pyrolysis
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The role of mass and heat transfer in the design of novel reactors for oxidative coupling of methane
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- Conference Paper
- C3
- open access
Combinatorial reaction searches on the PES using KinBot
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Assessment for the inclusion of liquid-phase chemistry in automatic kinetic model generation
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The need for pressure dependent kinetics in steam cracking models
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Group additive kinetic modeling for the pyrolysis of cyclic species
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An artificial neural network-based approach to thermodynamic property estimation
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- Conference Paper
- C3
- open access
Ketohydroperoxide reactions uncovered by KinBot
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On-the-fly ab initio calculations toward accurate rate coefficients
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Genesys : building kinetic models from first principles
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Automatic rate coefficient calculations with Genesys and KinBot
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Ab initio group additivity model for the free radical reactions of nitrogen-containing compounds
(2018) -
Ab-Initio Derived Group Additivity Model for Intra-Molecular Hydrogen Abstraction Reactions
(2018) -
Decomposition and isomerization of 1-pentanol radicals and the pyrolysis of 1-pentanol
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Thermal decomposition of sulfur compounds: kinetic modeling and experimental validation
(2018) -
Thermal decomposition of sulfur compounds and their role in coke formation during steam cracking of hydrocarbons
(2018) -
On-the-fly ab initio calculations toward accurate rate coefficients
(2018) -
Ab initio derived group additivity model for intramolecular hydrogen abstraction reactions
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Group additive modeling of cyclopentane pyrolysis
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- PhD Thesis
- open access
Automatic ab initio calculations for kinetic model generation of gas-phase processes
(2017) -
- Conference Paper
- C3
- open access
Automatic kinetic model generation : a combination of the rule-based and rate-based termination criteria
(2017) -
- Conference Paper
- C1
- open access
Pentanol : a promising fuel and petrochemical building block
(2017) -
- Conference Paper
- C1
- open access
First principles based automated kinetic model generation using on-the-fly ab initio calculations
(2017) -
- Conference Paper
- C3
- open access
Kinetics of the thermal decomposition of sulfur compounds
(2017) -
- Conference Paper
- C3
- open access
First Principles Based Microkinetic Modelling of Methyl Butanoate Pyrolysis
(2016) -
Thermal decomposition of sulfur compounds and their role in coke formation during steam cracking of heptane
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Implementation of stereochemistry in automatic kinetic model generation
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Challenges and opportunities for molecule-based management of chemical processes
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Symmetry calculation for molecules and transition states
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Automatic mechanism and kinetic model generation: a perspective on best practices, recent advances, and future challenges
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Unraveling the role of sulfur components on coke formation during steam cracking: kinetic modeling and validation
(2015) -
Understanding the decomposition of sulfur compounds during steam cracking
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A new group additive kinetic model for pyrolysis of C2-C4 hydrocarbons
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- Conference Paper
- C1
- open access
Implementation of stereochemistry in automatic kinetic model generation
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Rule-based ab initio kinetic model for alkyl sulfide pyrolysis
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Rule based ab initio kinetic model for alkyl sulfide pyrolysis