C. Cavallotti

发表

A multiscale study of the selective MOVPE of AlxGa1−xAs in the presence of HCl

K. Jensen, C. Cavallotti, M. Nemirovskaya, 2003 .

A Detailed Kinetic Study of Pyrolysis and Oxidation of Glycerol (Propane-1,2,3-triol)

C. Cavallotti, E. Ranzi, T. Faravelli, 2012 .

Ab initio kinetics for pyrolysis and combustion systems

S. Klippenstein, C. Cavallotti, 2019, Computer Aided Chemical Engineering.

EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants-A Code for Automatically Predicting the Thermal Kinetics of Reactions.

S. Klippenstein, C. Cavallotti, M. Pelucchi, 2019, Journal of chemical theory and computation.

Challenges of introducing quantitative elementary reactions in multiscale models of thin film deposition

C. Cavallotti, A. Barbato, 2010 .

Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics

W. Green, S. Klippenstein, C. Cavallotti, 2019, Proceedings of the Combustion Institute.

Theory, measurements, and modeling of OH and HO2 formation in the reaction of cyclohexyl radicals with O2.

S. Klippenstein, C. Cavallotti, C. Taatjes, 2007, Physical chemistry chemical physics : PCCP.

Improved Kinetic Model of the Low-Temperature Oxidation of n-Heptane

Tiziano Faravelli, Alessio Frassoldati, Matteo Pelucchi, 2014 .

Simulation of Chemical Vapor Deposition Processes

C. Kleijn, C. Cavallotti, 2012 .

A combined fluid dynamic and 3D kinetic Monte Carlo investigation of the selective deposition of GaAs and InP

Maurizio Masi, Davide Moscatelli, Carlo Cavallotti, 2004 .

Molecular Dynamic Investigation of the Interaction of Supported Affinity Ligands with Monoclonal Antibodies

Valentina Busini, Davide Moscatelli, Carlo Cavallotti, 2007, Biotechnology progress.

H-Abstraction reactions by OH, HO2, O, O2 and benzyl radical addition to O2 and their implications for kinetic modelling of toluene oxidation.

S. Klippenstein, C. Cavallotti, T. Faravelli, 2018, Physical chemistry chemical physics : PCCP.

Molecular insight into protein binding orientations and interaction modes on hydrophobic charge-induction resin.

C. Cavallotti, Hongfei Tong, Shan-Jing Yao, 2017, Journal of chromatography. A.

Analysis of acetic acid gas phase reactivity: Rate constant estimation and kinetic simulations

C. Cavallotti, A. Frassoldati, M. Pelucchi, 2019, Proceedings of the Combustion Institute.

Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis

Kevin B. Moore, H. Schaefer, S. Klippenstein, 2020 .

Detailed kinetics of pyrolysis and combustion of catechol and guaiacol, as reference components of bio-Oil from biomass

C. Cavallotti, E. Ranzi, T. Faravelli, 2018 .

On the streamer propagation in methane plasma discharges

C. Cavallotti, C. Ferrara, M. Preda, 2012 .

Oxoanion binding by guanidiniocarbonylpyrrole cations in water: a combined DFT and MD investigation.

C. Cavallotti, Antonino Famulari, C. Schmuck, 2008, Chemistry.

Structural characterization of a Protein A mimetic peptide dendrimer bound to human IgG.

C. Cavallotti, G. Fassina, M. Salvalaglio, 2009, The journal of physical chemistry. B.

Threshold ionization mass spectrometry in the presence of excited silane radicals

C. Cavallotti, D. Chrastina, G. Isella, 2009 .

A theoretical analysis of the molecular events involved in hydrocarbons reactivity on palladium clusters

C. Cavallotti, S. Carrà, M. Masi, 2003 .

Dissociation reactions of CuI(hfac)L compounds relevant to the chemical vapor deposition of copper

K. Jensen, C. Cavallotti, Vijay Gupta, 2003 .

DFT Study of the Uranium and Plutonium Oxides in Gas Phase: Structures and Thermodynamic Properties

C. Cavallotti, M. Mariani, E. Macerata, 2015 .

Experimental and Theoretical Studies on the Dynamics of the O(3P) + Propene Reaction: Primary Products, Branching Ratios, and Role of Intersystem Crossing

C. Cavallotti, V. Nevrlý, N. Balucani, 2015 .

Automation of chemical kinetics: Status and challenges

C. Cavallotti, 2022, Proceedings of the Combustion Institute.

Master equation lumping for multi-well potential energy surfaces: A bridge between ab initio based rate constant calculations and large kinetic mechanisms

C. Cavallotti, T. Faravelli, M. Pelucchi, 2021 .

Langmuir probe plasma parameters and kinetic rates in a Ar–SiH4–H2 plasma during nc-Si films deposition for photovoltaic applications

C. Cavallotti, D. Chrastina, T. Moiseev, 2009 .

Kinetic Analysis of GaN-MOVPE via Thickness Profiles in the Gas Flow Direction with Systematically Varied Growth Conditions

Y. Shimogaki, C. Cavallotti, M. Sugiyama, 2016 .

Theoretical investigation of the gas-phase kinetics active during the GaN MOVPE.

C. Cavallotti, D. Moscatelli, 2007, The journal of physical chemistry. A.

Preliminary design of a novel high throughput CVD reactor for photovoltaic applications

C. Cavallotti, M. Masi, Diego Boccalari, 2014 .

Gas phase and surface kinetic schemes for metal organic chemical vapor deposition processes: a theoretical perspective

C. Cavallotti, S. Carrà, M. Masi, 2000 .

Intersystem crossing in the entrance channel of the reaction of O(3P) with pyridine.

V. Barone, C. Cavallotti, N. Balucani, 2022, Nature chemistry.

Crossed-Beam and Theoretical Studies of the O(3P, 1D) + Benzene Reactions: Primary Products, Branching Fractions, and Role of Intersystem Crossing

C. Cavallotti, T. Minton, N. Balucani, 2021, The journal of physical chemistry. A.

On the radical behavior of large polycyclic aromatic hydrocarbons in soot formation and oxidation

C. Cavallotti, T. Faravelli, A. Cuoci, 2021 .

Theoretical Study of the Extent of Intersystem Crossing in the O(3P) + C6H6 Reaction with Experimental Validation

C. Cavallotti, N. Balucani, P. Casavecchia, 2020, The journal of physical chemistry letters.

Density Functional Study of the Interaction of Palladium Clusters with Hydrogen and CHx Species

C. Cavallotti, S. Carrà, V. Bertani, 2000 .

Molecular Modeling of the Interaction of Protein L with Antibodies

C. Cavallotti, M. Paloni, 2017, ACS omega.

H-abstractions by O2, NO2, NH2, and HO2 from H2NO: Theoretical study and implications for ammonia low-temperature kinetics

C. Cavallotti, A. Stagni, 2022, Proceedings of the Combustion Institute.

Photocatalytic activity of TiO2-embedded fluorinated transparent coating for oxidation of hydrosoluble pollutants in turbid suspensions

C. Cavallotti, C. Bianchi, M. Sansotera, 2015 .

Gas Phase and Surface Kinetics of Diamond-Like Carbon Films Growth in Pecvd Reactors

C. Cavallotti, S. Carrà, M. Masi, 1998 .

Theoretical investigation of germane and germylene decomposition kinetics.

C. Cavallotti, D. Polino, A. Barbato, 2010, Physical chemistry chemical physics : PCCP.

A Kinetic Model for the Metallorganic Chemical Vapor Deposition of CdTe

C. Cavallotti, S. Carrà, M. Masi, 1999 .

Rate constants for H-atom abstraction reactions from mono-aromatic hydrocarbons by H, CH3, OH and 3O2: A systematic theoretical investigation

C. Cavallotti, T. Faravelli, M. Pelucchi, 2022, Combustion and Flame.

Crossed molecular beams and theoretical studies of the O(3P)+ 1,2-butadiene reaction: Dominant formation of propene+CO and ethylidene+ketene molecular channels

C. Cavallotti, N. Balucani, D. Stranges, 2019, Chinese Journal of Chemical Physics.

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

C. Cavallotti, E. Ranzi, A. Frassoldati, 2014 .

Conversion of C5 into C6 cyclic species through the formation of C7 intermediates.

C. Cavallotti, R. Rota, S. Carrà, 2007, The journal of physical chemistry. A.

The peculiar kinetics of the reaction between acetylene and the cyclopentadienyl radical.

C. Cavallotti, R. Rota, S. Carrà, 2005, The journal of physical chemistry. A.

Toluene and benzyl decomposition mechanisms: elementary reactions and kinetic simulations.

C. Cavallotti, D. Polino, M. Derudi, 2011, Physical chemistry chemical physics : PCCP.

On the mechanism of decomposition of the benzyl radical

C. Cavallotti, R. Rota, M. Derudi, 2009 .

Quantum Chemistry Investigation of Key Reactions Involved in the Formation of Naphthalene and Indene

C. Cavallotti, R. Rota, S. Carrà, 2004 .

Analysis of the reactivity on the c7h6 potential energy surface.

C. Cavallotti, D. Polino, Antonino Famulari, 2011, The journal of physical chemistry. A.

Relative Reactivity of Oxygenated Fuels: Alcohols, Aldehydes, Ketones, and Methyl Esters

C. Cavallotti, E. Ranzi, T. Faravelli, 2016 .

Thermodynamic analysis of the degradation of polyethylene subjected to internal partial discharges

A. R. Leon-Garzon, C. Cavallotti, A. Villa, 2018 .

An experimental, theoretical and kinetic-modeling study of the gas-phase oxidation of ammonia

F. Battin‐Leclerc, C. Cavallotti, T. Faravelli, 2020, Reaction Chemistry & Engineering.

Investigation of Methylcyclopentadiene Reactivity: Abstraction Reactions and Methylcyclopentadienyl Radical Unimolecular Decomposition.

C. Cavallotti, Luna Pratali Maffei, Burak Hanamirian, 2023, The journal of physical chemistry. A.

Electronic structure-based rate rules for ipso addition-elimination reactions on mono-aromatic hydrocarbons with single and double OH/CH3/OCH3/CHO/C2H5 substituents: a systematic theoretical investigation.

C. Cavallotti, T. Faravelli, M. Pelucchi, 2020, Physical chemistry chemical physics : PCCP.

Theoretical study of sensitive reactions in phenol decomposition

C. Cavallotti, T. Faravelli, M. Pelucchi, 2020 .

Theoretical and kinetic modelling study of phenol and phenoxy radical decomposition to CO and C 5 H 6 /C 5 H 5 in pyrolysis condi-tions

C. Cavallotti, T. Faravelli, M. Pelucchi, 2018 .

Detailed kinetics of substituted phenolic species in pyrolysis bio-oils

C. Cavallotti, E. Ranzi, T. Faravelli, 2019, Reaction Chemistry & Engineering.

Influence of added elements on autocatalytic chemical deposition electroless NiP

C. Cavallotti, L. Magagnin, P. Cavallotti, 2013 .

Analysis of reactivity and energy efficiency of methane conversion through non thermal plasmas

C. Cavallotti, Stefano Ravasio, 2012 .

Theoretical kinetics of HO2 + C5H5: A missing piece in cyclopentadienyl radical oxidation reactions

C. Cavallotti, T. Faravelli, M. Pelucchi, 2022, Proceedings of the Combustion Institute.

On the kinetics of the C5H5 + C5H5 reaction

C. Cavallotti, D. Polino, 2013 .

Fulvenallene decomposition kinetics.

C. Cavallotti, D. Polino, 2011, The journal of physical chemistry. A.

Analysis of some reaction pathways active during cyclopentadiene pyrolysis.

C. Cavallotti, E. Ranzi, A. Frassoldati, 2012, The journal of physical chemistry. A.

Reaction Dynamics of O((3)P) + Propyne: II. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Ab Initio Coupled Triplet/Singlet Potential Energy Surfaces and Statistical Calculations.

Nadia Balucani, Piergiorgio Casavecchia, Gianmarco Vanuzzo, 2016, The journal of physical chemistry. A.

Theoretical and kinetic modeling study of chloromethane (CH 3 Cl) pyrolysis and oxidation

P. Glarborg, C. Cavallotti, E. Ranzi, 2021 .

Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate

Stephen J. Klippenstein, S. Mani Sarathy, William J. Pitz, 2019, Proceedings of the Combustion Institute.

New reaction classes in the kinetic modeling of low temperature oxidation of n-alkanes

Tiziano Faravelli, Alessio Frassoldati, Matteo Pelucchi, 2015 .

Modeling of flame assisted chemical vapor deposition of silicon films

Maurizio Masi, Carlo Cavallotti, C. Cavallotti, 2011 .

Analysis of the gas phase reactivity of chlorosilanes.

Maurizio Masi, Carlo Cavallotti, C. Cavallotti, 2013, The journal of physical chemistry. A.

Plasma Composition and Kinetic Reaction Rates in a LEPECVD Ar-SiH4-H2 Plasma During nc-Si Films Deposition for Photovoltaic Applicationss

C. Cavallotti, D. Chrastina, G. Isella, 2009 .

An experimental and theoretical investigation of a magnetically confined dc plasma discharge

C. Cavallotti, H. Känel, D. Chrastina, 2008 .

Chapter 2 Epitaxial growth theory: Vapor-phase and surface chemistry

C. Cavallotti, M. Masi, 2001 .

Gas phase and surface kinetics of silicon chemical vapor deposition from silane and chlorosilanes

C. Cavallotti, S. Carrà, M. Masi, 2001 .

An ab initio Rice-Ramsperger-Kassel-Marcus/master equation investigation of SiH(4) decomposition kinetics using a kinetic Monte Carlo approach.

C. Cavallotti, A. Barbato, Carlo Seghi, 2009, The Journal of chemical physics.

Modeling soot particles as stable radicals: a chemical kinetic study on formation and oxidation. Part II. Soot oxidation in flow reactors and laminar flames

C. Cavallotti, T. Faravelli, A. Cuoci, 2022, Combustion and Flame.

Modeling soot particles as stable radicals: a chemical kinetic study on formation and oxidation. Part I. Soot formation in ethylene laminar premixed and counterflow diffusion flames

C. Cavallotti, T. Faravelli, A. Cuoci, 2022, Combustion and Flame.

Theoretical kinetics analysis for ȮH radical addition to 1,3-butadiene and application to model prediction

C. Cavallotti, J. Bai, Chong-wen Zhou, 2020 .

Isomer-Specific Chemistry in the Propyne and Allene Reactions with Oxygen Atoms: CH3CH + CO versus CH2CH2 + CO Products.

C. Cavallotti, N. Balucani, D. Stranges, 2016, The journal of physical chemistry letters.

Combined Experimental and Theoretical Studies of the O(3P) + 1-Butene Reaction Dynamics: Primary Products, Branching Fractions and Role of Intersystem Crossing.

C. Cavallotti, N. Balucani, D. Stranges, 2019, The journal of physical chemistry. A.

A multiscale model of the plasma assisted deposition of crystalline silicon

C. Cavallotti, L. Miglio, F. Montalenti, 2007 .

Different approaches for methane plasmas modeling

C. Cavallotti, S. Carrà, M. Masi, 1998 .

Reactivity of Silicon Surfaces in the Presence of Adsorbed Hydrogen and Chlorine

C. Cavallotti, 2010 .

Silicon Vapor Epitaxy: Reactor Design and Process Simulations

C. Cavallotti, M. Masi, 2014 .

Reduced order model for the CVD of epitaxial silicon from silane and chlorosilanes

Maurizio Masi, Carlo Cavallotti, C. Cavallotti, 2001 .

A Multiscale Study of the Epitaxial CVD of Si from Chlorosilanes

C. Cavallotti, D. Moscatelli, A. Veneroni, 2005 .

A Computational Study on the Attack of Nitrogen and Oxygen Atoms to Toluene

Marzio Rosi, Stefano Falcinelli, Nadia Balucani, 2021, ICCSA.

State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System

V. Barone, C. Cavallotti, C. Puzzarini, 2020, Journal of chemical theory and computation.

A twist on the reaction of the CN radical with methylamine in the interstellar medium: new hints from a state-of-the-art quantum-chemical study

V. Barone, C. Cavallotti, Zoi Salta, 2020, Monthly Notices of the Royal Astronomical Society.

Exploring short intramolecular interactions in alkylaromatic substrates.

C. Cavallotti, Alberto Baggioli, A. Famulari, 2016, Physical chemistry chemical physics : PCCP.

Reaction Dynamics of O((3)P) + Propyne: I. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Crossed Molecular Beam Experiments.

Stefano Falcinelli, Nadia Balucani, Piergiorgio Casavecchia, 2016, The journal of physical chemistry. A.

Investigation of the initial steps of the electrochemical reduction of CO2 on Pt electrodes.

C. Cavallotti, K. Dhar, 2014, The journal of physical chemistry. A.

Density functional theory study of addition reactions of carbon-centered radicals to alkenes.

G. Storti, C. Cavallotti, M. Dossi, 2011, The journal of physical chemistry. A.

Ab Initio Calculation of the Propagation Kinetics in Free Radical Polymerization: Chain Length and Penultimate Effects

G. Storti, C. Cavallotti, D. Moscatelli, 2007 .

Prediction of molecular weight distributions based on ab initio calculations: application to the high temperature styrene polymerization

M. Morbidelli, C. Cavallotti, D. Moscatelli, 2006 .

Is Quantum Tunneling Relevant in Free‐Radical Polymerization?

C. Cavallotti, D. Polino, D. Moscatelli, 2012 .

Towards a multiscale approach to the growth of silicon films by chemical vapor deposition

Maurizio Masi, Carlo Cavallotti, C. Cavallotti, 2000 .

Crystallinity and microstructure in Si films grown by plasma-enhanced chemical vapor deposition: A simple atomic-scale model validated by experiments

S. Pizzini, C. Cavallotti, H. Känel, 2009 .

Relevance of the Channel Leading to Formaldehyde + Triplet Ethylidene in the O((3)P) + Propene Reaction under Combustion Conditions.

Stefano Falcinelli, Nadia Balucani, Piergiorgio Casavecchia, 2014, The journal of physical chemistry letters.

Analysis of the Gas Phase Kinetics Active during GaN Deposition from NH3 and Ga(CH3)3.

Y. Shimogaki, C. Cavallotti, K. Fujii, 2015, The journal of physical chemistry. A.

A two level hierarchical model of protein retention in ion exchange chromatography.

Massimo Morbidelli, Matteo Salvalaglio, Carlo Cavallotti, 2015, Journal of chromatography. A.

Diffusion and aggregation of sodium fluorescein in aqueous solutions.

Giuseppe Perale, Tommaso Casalini, Matteo Salvalaglio, 2011, The journal of physical chemistry. B.

The reaction step: general discussion.

M. P. Burke, W. Green, D. Clary, 2022, Faraday discussions.

Molecular dynamics simulation of metallic impurity diffusion in liquid lead-bismuth eutectic (LBE)

C. Cavallotti, Minoru Takahashi, Yun Gao, 2018 .

Molecular Dynamics Simulation on Physical Properties of Liquid Lead, Bismuth and Lead-bismuth Eutectic (LBE)

C. Cavallotti, Minoru Takahashi, Yun Gao, 2016 .

Quantum Chemistry Computation of Rate Constants for Reactions Involved in the First Aromatic Ring Formation

C. Cavallotti, R. Rota, S. Carrà, 2002 .

Kinetics of SiHCl3 chemical vapor deposition and fluid dynamic simulations.

Maurizio Masi, Carlo Cavallotti, C. Cavallotti, 2011, Journal of nanoscience and nanotechnology.

Interplay of physical and chemical aspects in the PECVD and etching of thin solid films

C. Cavallotti, S. Carrà, M. D. Stanislao, 2006 .

Binding energies and 19F nuclear magnetic deshielding in paramagnetic halogen-bonded complexes of TEMPO with haloperfluorocarbons.

C. Cavallotti, P. Metrangolo, G. Resnati, 2008, The journal of physical chemistry. A.

An Ab Initio RRKM/Master Equation Investigation of SiH4 and GeH4 Decomposition Kinetics Using a Kinetic Monte Carlo Approach

C. Cavallotti, D. Polino, A. Barbato, 2009 .

Ab initio evaluation of primary cyclo-hexane oxidation reaction rates☆

C. Cavallotti, E. Ranzi, R. Rota, 2007 .

A computational study of gas-phase and surface reactions in deposition and etching of GaAs and AlAs in the presence of HCl

K. Jensen, C. Cavallotti, M. Nemirovskaya, 2004 .

Molecular modeling of protein A affinity chromatography.

Valentina Busini, Matteo Salvalaglio, Davide Moscatelli, 2009, Journal of chromatography. A.

Molecular modeling to rationalize ligand-support interactions in affinity chromatography.

C. Cavallotti, M. Salvalaglio, 2012, Journal of separation science.

Structural refinement of protein A mimetic peptide

C. Cavallotti, G. Fassina, M. Salvalaglio, 2011, Journal of molecular recognition : JMR.

A combined three-dimensional kinetic Monte Carlo and quantum chemistry study of the CVD of Si on Si(100) surfaces

C. Cavallotti, A. Barbato, A. Veneroni, 2004 .

Kinetics of Indium Phosphide Epitaxial Growth Using Metal Organic Precursors

C. Cavallotti, S. Carrà, M. Masi, 1997 .

Detailed kinetics modeling of indium phosphide films in MOCVD reactors

C. Cavallotti, S. Carrà, M. Masi, 1997 .

Multiscale investigation of the influence of surface morphology on thin film CVD

C. Cavallotti, A. Barbato, M. Rondanini, 2007 .

Multiscale simulation of silicon film growth

E. Pantano, C. Cavallotti, M. Masi, 2005 .

Accelerated decomposition of gas phase metal organic molecules determined by radical reactions

C. Cavallotti, S. Carrà, D. Moscatelli, 2004 .

Ab initio study of the gas phase nucleation mechanism of GaN

C. Cavallotti, D. Moscatelli, Pierpaolo Caccioppoli, 2005 .

Influence of in situ HCl gas cleaning on n/p-type GaAs and AlGaAs regrown interfaces in MOCVD

C. Cavallotti, K. Fujii, Tae Mochizuki, 2005 .

Understanding ligand-protein interactions in affinity membrane chromatography for antibody purification.

G. C. Sarti, C. Cavallotti, M. Salvalaglio, 2009, Journal of Chromatography A.

Molecular modeling of the affinity chromatography of monoclonal antibodies.

C. Cavallotti, M. Paloni, 2015, Methods in molecular biology.

Rate rules for the reactions of oxygen atoms with terminal alkenes

C. Cavallotti, N. Balucani, P. Casavecchia, 2020 .

Determination of energies and sites of binding of PFOA and PFOS to human serum albumin.

C. Cavallotti, M. Salvalaglio, Isabella Muscionico, 2010, The journal of physical chemistry. B.

A Kinetic Analysis of the Growth and Doping Kinetics of the SiC Chemical Vapor Deposition Process

C. Cavallotti, F. Rossi, M. Masi, 2014 .

Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps

C. Cavallotti, Silvia Di Grande, Vincenzo Barone, 2023, Journal of Chemical Theory and Computation.

A Kinetic Study of Hydrocarbons Reactivity on Palladium Catalysts through a DFT Approach

C. Cavallotti, S. Carrà, M. Masi, 2001 .

A two level hierarchical model of protein retention in ion exchange chromatography.

M. Morbidelli, C. Cavallotti, M. Salvalaglio, 2015, Journal of chromatography. A.

Relevance of the P+O2 Reaction for PO Formation in Astrochemical Environments: Electronic Structure Calculations and Kinetic Simulations

C. Cavallotti, J. García de la Concepción, Vincenzo Barone, 2024, Astrophysical Journal.

Oxoanion binding by guanidiniocarbonylpyrrole cations in water: a combined DFT and MD investigation.

C. Cavallotti, C. Schmuck, D. Moiani, 2008, Chemistry.

Investigation of the influence of spacer arm on the structural evolution of affinity ligands supported on agarose.

C. Cavallotti, V. Busini, D. Moscatelli, 2006, The journal of physical chemistry. B.

An evolutionary, data-driven approach for mechanism optimization: theory and application to ammonia combustion

T. Faravelli, M. Pelucchi, A. Bertolino, 2021, Combustion and Flame.