List of works - Stephen Klippenstein

A Tribute to Lawrence B. Harding, Joe V. Michael, and Albert F. Wagner for Their 100 Years of Combustion Kinetics Studies at Argonne

scientific article published on 01 July 2015

A combined ab initio and photoionization mass spectrometric study of polyynes in fuel-rich flames

scientific article published on 5 November 2007

A two transition state model for radical-molecule reactions: a case study of the addition of OH to C2H4.

scientific article published in July 2005

A two transition state model for radical-molecule reactions: applications to isomeric branching in the OH-isoprene reaction

scientific article published in June 2007

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.

scientific article published on 31 July 2017

Ab initio kinetics for the decomposition of hydroxybutyl and butoxy radicals of n-butanol.

scientific article published on 26 February 2013

Ab initio methods for reactive potential surfaces

scientific article published on 6 June 2007

Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

scientific article

An experimental and theoretical high temperature kinetic study of the thermal unimolecular dissociation of fluoroethane

scientific article published on 10 September 2008

Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals

scientific article published on 22 January 2018

Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5.

scientific article published on 18 May 2007

Channel specific rate constants relevant to the thermal decomposition of disilane

scientific article published in June 2005

Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances

scientific article

Collision efficiency of water in the unimolecular reaction CH4 (+H2O) ⇆ CH3 + H (+H2O): one-dimensional and two-dimensional solutions of the low-pressure-limit master equation

scientific article

Combustion chemistry: important features of the C3H5 potential energy surface, including allyl radical, propargyl + H2, allene + H, and eight transition states

scientific article published on 16 November 2011

Comment on "A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states" [J. Chem. Phys. 142, 124312 (2015)].

scientific article published in October 2015

Comment on "Automatic estimation of pressure-dependent rate coefficients" (J. W. Allen, C. F. Goldsmith, and W. H. Green, Phys. Chem. Chem. Phys., 2011, 14, 1131-1155).

scientific article published on 10 May 2012

Comment on "When Rate Constants Are Not Enough".

scientific article published on 23 December 2015

Communication: Real time observation of unimolecular decay of Criegee intermediates to OH radical products

scientific article published in February 2016

D-atom products in predissociation of CD2CD2OH from the 202-215 nm photodissociation of 2-bromoethanol

scientific article published in May 2010

Deep tunneling in the unimolecular decay of CH3CHOO Criegee intermediates to OH radical products.

scientific article

Detailed balance in multiple-well chemical reactions

scientific article published on 16 January 2009

Determining phenomenological rate coefficients from a time-dependent, multiple-well master equation: "species reduction" at high temperatures

scientific article published in April 2013

Development of an effective chiral auxiliary for hydroxyalkyl radicals

scientific article published in August 2002

Dimethylamine Addition to Formaldehyde Catalyzed by a Single Water Molecule: A Facile Route for Atmospheric Carbinolamine Formation and Potential Promoter of Aerosol Growth

scientific article published on 25 September 2015

Direct kinetic measurements and theoretical predictions of an isoprene-derived Criegee intermediate

scientific article published on 22 April 2020

Direct measurement and theoretical calculation of the rate coefficient for Cl+CH3 in the range from T=202-298 K.

scientific article published on 25 January 2007

Direct observation of roaming radicals in the thermal decomposition of acetaldehyde

scientific article published in January 2010

Direct observation of unimolecular decay of CH3CH2CHOO Criegee intermediates to OH radical products.

scientific article

Dissociation of propyl radicals and other reactions on a C3H7 potential

scientific article published on 21 March 2013

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

scientific article published on 09 January 2019

Effects of new Ab initio rate coefficients on predictions of species formed during n-butanol ignition and pyrolysis

scientific article published on 17 January 2015

Energy-resolved photoionization of alkylperoxy radicals and the stability of their cations

scientific article published on 01 October 2006

Enols are common intermediates in hydrocarbon oxidation

scientific article published on 12 May 2005

Entanglement Effect and Angular Momentum Conservation in a Nonseparable Tunneling Treatment

scientific article published on 01 July 2021

Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry.

scientific article published on 14 August 2017

Experimental and theoretical investigation of the self-reaction of phenyl radicals

scientific article

First-Principles Chemical Kinetic Modeling of Methyl trans-3-Hexenoate Epoxidation by HO2.

scientific article published on 16 February 2017

First-principles binary diffusion coefficients for H, H₂, and four normal alkanes + N₂.

scientific article published in September 2014

Formation of NH3 and CH2NH in Titan's upper atmosphere

scientific article published on January 2010

Formic acid catalyzed isomerization and adduct formation of an isoprene-derived Criegee intermediate: experiment and theory

scientific article published on 19 November 2020

Four-Carbon Criegee Intermediate from Isoprene Ozonolysis: Methyl Vinyl Ketone Oxide Synthesis, Infrared Spectrum, and OH Production

scientific article published on 20 August 2018

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

scientific article published in February 2018

Hydrolysis of ketene catalyzed by formic acid: modification of reaction mechanism, energetics, and kinetics with organic acid catalysis.

scientific article published on 29 January 2015

Identification and chemistry of C4H3 and C4H5 isomers in fuel-rich flames

scientific article

Identification of C5Hx isomers in fuel-rich flames by photoionization mass spectrometry and electronic structure calculations

scientific article published in April 2006

Initial steps of aromatic ring formation in a laminar premixed fuel-rich cyclopentene flame.

scientific article

Interception of excited vibrational quantum states by O2 in atmospheric association reactions

scientific article published on 01 August 2012

Kinetics and product branching ratios of the reaction of (1)CH2 with H2 and D2.

scientific article published on 20 August 2008

Kinetics of CH + N2 revisited with multireference methods

scientific article published on 3 January 2008

Kinetics of Propargyl Radical Dissociation

scientific article

Kinetics of the reaction of methyl radical with hydroxyl radical and methanol decomposition

scientific article published on 16 March 2007

Long-range transition state theory.

scientific article

Low Temperature Kinetics of the First Steps of Water Cluster Formation

scientific article published on 17 March 2016

Low temperature rate coefficients for the reaction CN + HC3N.

scientific article

Master equation methods in gas phase chemical kinetics

scientific article published in September 2006

Measurements and modeling of DO2 formation in the reactions of C2D5 and C3D7 radicals with O2.

scientific article

Measurements and modeling of HO2 formation in the reactions of n-C3H7 and i-C3H7 radicals with O2.

scientific article

Modeling the kinetics of bimolecular reactions

scientific article published on November 2006

Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions.

scientific article published on 11 June 2015

Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation

scientific article published on 01 May 2018

Near-threshold H/D exchange in CD₃CHO photodissociation.

scientific article

New Insights into Low-Temperature Oxidation of Propane from Synchrotron Photoionization Mass Spectrometry and Multiscale Informatics Modeling.

scientific article published on May 2015

Nonthermal rate constants for CH4 * + X → CH3 + HX, X = H, O, OH, and O2

scientific article published on 01 March 2019

On the combination reactions of hydrogen atoms with resonance-stabilized hydrocarbon radicals

scientific article published on 21 March 2007

Pathways and rate coefficients for the decomposition of vinoxy and acetyl radicals

scientific article

Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study

scientific article published on 16 November 2007

Photodissociation transition states characterized by chirped pulse millimeter wave spectroscopy

scientific article published on 18 December 2019

Predictive a priori pressure-dependent kinetics

scientific article published in December 2014

Predictive theory for hydrogen atom-hydrocarbon radical association kinetics

scientific article published on 01 June 2005

Predictive theory for the addition and insertion kinetics of 1CH2 reacting with unsaturated hydrocarbons

scientific article published on 31 October 2013

Predictive theory for the combination kinetics of two alkyl radicals

scientific article published on 01 February 2006

Pressure dependent low temperature kinetics for CN + CH3CN: competition between chemical reaction and van der Waals complex formation

scientific article published on 20 May 2016

Pressure-dependent OH yields in alkene + HO2 reactions: a theoretical study.

scientific article published on 19 August 2011

Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene.

scientific article published on 3 October 2016

Propargyl + O2 reaction in helium droplets: entrance channel barrier or not?

scientific article

Rate constant and branching fraction for the NH2 + NO2 reaction.

scientific article

Rate constants for the thermal decomposition of ethanol and its bimolecular reactions with OH and D: reflected shock tube and theoretical studies.

scientific article published on September 2010

Reaction Profiles and Kinetics for Radical-Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory

scientific article published on 19 February 2020

Reaction kinetics of CO + HO(2) --> products: ab initio transition state theory study with master equation modeling

scientific article published on 22 March 2007

Reaction of ethylene with hydroxyl radicals: a theoretical study

scientific article published in June 2006

Reactions between resonance-stabilized radicals: propargyl + allyl

scientific article published in April 2010

Reactions over multiple, interconnected potential wells: unimolecular and bimolecular reactions on a C3H5 potential

scientific article

Reflected shock tube and theoretical studies of high-temperature rate constants for OH+CF3H<-->CF3+H2O and CF3+OH-->products

scientific article published on 16 May 2007

Reformulation and solution of the master equation for multiple-well chemical reactions

scientific article published on 4 October 2013

Resolving Some Paradoxes in the Thermal Decomposition Mechanism of Acetaldehyde

scientific article published on 24 April 2015

Roaming radical kinetics in the decomposition of acetaldehyde

scientific article published in January 2010

Role of O2 + QOOH in low-temperature ignition of propane. 1. Temperature and pressure dependent rate coefficients

scientific article published on 26 March 2012

Secondary kinetics of methanol decomposition: theoretical rate coefficients for 3CH2 + OH, 3CH2 + 3CH2, and 3CH2 + CH3

scientific article published on 15 August 2007

Selective deuteration illuminates the importance of tunneling in the unimolecular decay of Criegee intermediates to hydroxyl radical products

scientific article

Separability of tight and roaming pathways to molecular decomposition

scientific article published on 20 June 2012

Shock tube and theoretical studies on the thermal decomposition of propane: evidence for a roaming radical channel

scientific article published on 29 March 2011

Shock tube and theory investigation of cyclohexane and 1-hexene decomposition

scientific article

Shock tube explorations of roaming radical mechanisms: the decompositions of isobutane and neopentane

scientific article published on 21 March 2012

Statistical theory for the kinetics and dynamics of roaming reactions.

scientific article

Strange Kinetics of the C(2)H(6) + CN Reaction Explained

scientific article published on 20 March 2007

Synchrotron photoionization measurements of combustion intermediates: photoionization efficiency and identification of C3H2 isomers

scientific article published in March 2005

Synthesis, Electronic Spectroscopy, and Photochemistry of Methacrolein Oxide: A Four-Carbon Unsaturated Criegee Intermediate from Isoprene Ozonolysis

scientific article published on 11 September 2019

Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen.

scientific article published on 4 June 2015

Temperature dependence of two key interstellar reactions of H(3)(+): O((3)P) + H(3)(+) and CO + H(3)(+).

scientific article published in January 2010

The addition of hydrogen atoms to diacetylene and the heats of formation of i-C4H3 and n-C4H3.

scientific article published in May 2005

The effect of spin-orbit splitting on the association kinetics of barrierless halogen atom-hydrocarbon radical reactions

scientific article published in May 2010

The reaction of acetylene with hydroxyl radicals

scientific article published in July 2005

The vinyl + NO reaction: determining the products with time-resolved Fourier transform spectroscopy

scientific article

Theoretical Kinetics Analysis for Ḣ Atom Addition to 1,3-Butadiene and Related Reactions on the Ċ4H7 Potential Energy Surface.

scientific article

Theoretical Validation of Chemical Kinetic Mechanisms: Combustion of Methanol

scientific article published on 01 August 2010

Theoretical investigation of intersystem crossing in the cyanonitrene molecule, 1NCN → 3NCN.

scientific article published in August 2017

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

scientific article

Thermal Dissociation and Roaming Isomerization of Nitromethane: Experiment and Theory.

scientific article published on 17 April 2015

Thermal decomposition of CF3 and the reaction of CF2 + OH --> CF2O + H.

scientific article published on 7 December 2007

Thermal decomposition of NH2OH and subsequent reactions: ab initio transition state theory and reflected shock tube experiments.

scientific article published in September 2009

Time-Resolved Kinetic Chirped-Pulse Rotational Spectroscopy in a Room-Temperature Flow Reactor.

scientific article

Tunneling effects in the unimolecular decay of (CH3)2COO Criegee intermediates to OH radical products.

scientific article

Unconventional Peroxy Chemistry in Alcohol Oxidation: The Water Elimination Pathway.

scientific article published on 9 January 2013

Understanding reactivity at very low temperatures: the reactions of oxygen atoms with alkenes

scientific article

Unimolecular Decay of Criegee Intermediates to OH Radical Products: Prompt and Thermal Decay Processes.

scientific article published on 3 April 2018

Vibrational spectroscopy and density functional theory of transition-metal ion-benzene and dibenzene complexes in the gas phase

scientific article

Weakly Bound Free Radicals in Combustion: "Prompt" Dissociation of Formyl Radicals and Its Effect on Laminar Flame Speeds

scientific article published on 11 December 2015

List of works by Stephen Klippenstein

A Tribute to Lawrence B. Harding, Joe V. Michael, and Albert F. Wagner for Their 100 Years of Combustion Kinetics Studies at Argonne

A combined ab initio and photoionization mass spectrometric study of polyynes in fuel-rich flames

A two transition state model for radical-molecule reactions: a case study of the addition of OH to C2H4.

A two transition state model for radical-molecule reactions: applications to isomeric branching in the OH-isoprene reaction

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.

Ab initio kinetics for the decomposition of hydroxybutyl and butoxy radicals of n-butanol.

Ab initio methods for reactive potential surfaces

Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

An experimental and theoretical high temperature kinetic study of the thermal unimolecular dissociation of fluoroethane

Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals

Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5.

Channel specific rate constants relevant to the thermal decomposition of disilane

Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances

Collision efficiency of water in the unimolecular reaction CH4 (+H2O) ⇆ CH3 + H (+H2O): one-dimensional and two-dimensional solutions of the low-pressure-limit master equation

Combustion chemistry: important features of the C3H5 potential energy surface, including allyl radical, propargyl + H2, allene + H, and eight transition states

Comment on "A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states" [J. Chem. Phys. 142, 124312 (2015)].

Comment on "Automatic estimation of pressure-dependent rate coefficients" (J. W. Allen, C. F. Goldsmith, and W. H. Green, Phys. Chem. Chem. Phys., 2011, 14, 1131-1155).

Comment on "When Rate Constants Are Not Enough".

Communication: Real time observation of unimolecular decay of Criegee intermediates to OH radical products

D-atom products in predissociation of CD2CD2OH from the 202-215 nm photodissociation of 2-bromoethanol

Deep tunneling in the unimolecular decay of CH3CHOO Criegee intermediates to OH radical products.

Detailed balance in multiple-well chemical reactions

Determining phenomenological rate coefficients from a time-dependent, multiple-well master equation: "species reduction" at high temperatures

Development of an effective chiral auxiliary for hydroxyalkyl radicals

Dimethylamine Addition to Formaldehyde Catalyzed by a Single Water Molecule: A Facile Route for Atmospheric Carbinolamine Formation and Potential Promoter of Aerosol Growth

Direct kinetic measurements and theoretical predictions of an isoprene-derived Criegee intermediate

Direct measurement and theoretical calculation of the rate coefficient for Cl+CH3 in the range from T=202-298 K.

Direct observation of roaming radicals in the thermal decomposition of acetaldehyde

Direct observation of unimolecular decay of CH3CH2CHOO Criegee intermediates to OH radical products.

Dissociation of propyl radicals and other reactions on a C3H7 potential

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

Effects of new Ab initio rate coefficients on predictions of species formed during n-butanol ignition and pyrolysis

Energy-resolved photoionization of alkylperoxy radicals and the stability of their cations

Enols are common intermediates in hydrocarbon oxidation

Entanglement Effect and Angular Momentum Conservation in a Nonseparable Tunneling Treatment

Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry.

Experimental and theoretical investigation of the self-reaction of phenyl radicals

First-Principles Chemical Kinetic Modeling of Methyl trans-3-Hexenoate Epoxidation by HO2.

First-principles binary diffusion coefficients for H, H₂, and four normal alkanes + N₂.

Formation of NH3 and CH2NH in Titan's upper atmosphere

Formic acid catalyzed isomerization and adduct formation of an isoprene-derived Criegee intermediate: experiment and theory

Four-Carbon Criegee Intermediate from Isoprene Ozonolysis: Methyl Vinyl Ketone Oxide Synthesis, Infrared Spectrum, and OH Production

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

Hydrolysis of ketene catalyzed by formic acid: modification of reaction mechanism, energetics, and kinetics with organic acid catalysis.

Identification and chemistry of C4H3 and C4H5 isomers in fuel-rich flames

Identification of C5Hx isomers in fuel-rich flames by photoionization mass spectrometry and electronic structure calculations

Initial steps of aromatic ring formation in a laminar premixed fuel-rich cyclopentene flame.

Interception of excited vibrational quantum states by O2 in atmospheric association reactions

Kinetics and product branching ratios of the reaction of (1)CH2 with H2 and D2.

Kinetics of CH + N2 revisited with multireference methods

Kinetics of Propargyl Radical Dissociation

Kinetics of the reaction of methyl radical with hydroxyl radical and methanol decomposition

Long-range transition state theory.

Low Temperature Kinetics of the First Steps of Water Cluster Formation

Low temperature rate coefficients for the reaction CN + HC3N.

Master equation methods in gas phase chemical kinetics

Measurements and modeling of DO2 formation in the reactions of C2D5 and C3D7 radicals with O2.

Measurements and modeling of HO2 formation in the reactions of n-C3H7 and i-C3H7 radicals with O2.

Modeling the kinetics of bimolecular reactions

Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions.

Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation

Near-threshold H/D exchange in CD₃CHO photodissociation.

New Insights into Low-Temperature Oxidation of Propane from Synchrotron Photoionization Mass Spectrometry and Multiscale Informatics Modeling.

Nonthermal rate constants for CH4 * + X → CH3 + HX, X = H, O, OH, and O2

On the combination reactions of hydrogen atoms with resonance-stabilized hydrocarbon radicals

Pathways and rate coefficients for the decomposition of vinoxy and acetyl radicals

Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study

Photodissociation transition states characterized by chirped pulse millimeter wave spectroscopy

Predictive a priori pressure-dependent kinetics

Predictive theory for hydrogen atom-hydrocarbon radical association kinetics

Predictive theory for the addition and insertion kinetics of 1CH2 reacting with unsaturated hydrocarbons

Predictive theory for the combination kinetics of two alkyl radicals

Pressure dependent low temperature kinetics for CN + CH3CN: competition between chemical reaction and van der Waals complex formation

Pressure-dependent OH yields in alkene + HO2 reactions: a theoretical study.

Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene.

Propargyl + O2 reaction in helium droplets: entrance channel barrier or not?

Rate constant and branching fraction for the NH2 + NO2 reaction.

Rate constants for the thermal decomposition of ethanol and its bimolecular reactions with OH and D: reflected shock tube and theoretical studies.

Reaction Profiles and Kinetics for Radical-Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory