Lista de obras - Stephen Klippenstein - Dominio Público Uruguay

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

artículo científico publicado en 2015

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

artículo científico publicado en 2007

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

artículo científico publicado en 2005

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

artículo científico publicado en 2007

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

artículo científico publicado en 2017

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

artículo científico publicado en 2013

Ab initio methods for reactive potential surfaces

artículo científico publicado en 2007

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

artículo científico publicado en 2017

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

artículo científico publicado en 2008

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

artículo científico publicado en 2018

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

artículo científico publicado en 2007

Channel specific rate constants relevant to the thermal decomposition of disilane

artículo científico publicado en 2005

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

artículo científico publicado en 2014

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

artículo científico publicado en 2013

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

artículo científico publicado en 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)].

artículo científico publicado en 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).

artículo científico publicado en 2012

Comment on "When Rate Constants Are Not Enough".

artículo científico publicado en 2015

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

artículo científico publicado en 2016

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

artículo científico publicado en 2010

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

artículo científico publicado en 2016

Detailed balance in multiple-well chemical reactions

artículo científico publicado en 2009

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

artículo científico publicado en 2013

Development of an effective chiral auxiliary for hydroxyalkyl radicals

artículo científico publicado en 2002

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

artículo científico publicado en 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.

artículo científico publicado en 2007

Direct observation of roaming radicals in the thermal decomposition of acetaldehyde

artículo científico publicado en 2010

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

artículo científico publicado en 2016

Dissociation of propyl radicals and other reactions on a C3H7 potential

artículo científico publicado en 2013

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

artículo científico publicado en 2019

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

artículo científico publicado en 2015

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

artículo científico publicado en 2006

Enols are common intermediates in hydrocarbon oxidation

artículo científico publicado en 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.

artículo científico publicado en 2017

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

artículo científico publicado en 2010

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

artículo científico publicado en 2017

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

artículo científico publicado en 2014

Formation of NH3 and CH2NH in Titan's upper atmosphere

artículo científico publicado en 2010

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

artículo científico publicado en 2020

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

artículo científico publicado en 2018

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

artículo científico publicado en 2018

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

artículo científico publicado en 2015

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

artículo científico publicado en 2006

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

artículo científico publicado en 2006

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

artículo científico publicado en 2007

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

artículo científico publicado en 2012

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

artículo científico publicado en 2008

Kinetics of CH + N2 revisited with multireference methods

artículo científico publicado en 2008

Kinetics of Propargyl Radical Dissociation

artículo científico publicado en 2015

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

artículo científico publicado en 2007

Long-range transition state theory.

artículo científico publicado en 2005

Low Temperature Kinetics of the First Steps of Water Cluster Formation

artículo científico publicado en 2016

Low temperature rate coefficients for the reaction CN + HC3N.

artículo científico publicado en 2013

Master equation methods in gas phase chemical kinetics

artículo científico publicado en 2006

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

artículo científico publicado en 2007

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

artículo científico publicado en 2005

Modeling the kinetics of bimolecular reactions

artículo científico publicado en 2006

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

artículo científico publicado en 2015

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

artículo científico publicado en 2018

Near-threshold H/D exchange in CD₃CHO photodissociation.

artículo científico publicado en 2011

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

artículo científico publicado en 2015

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

artículo científico publicado en 2019

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

artículo científico publicado en 2007

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

artículo científico publicado en 2006

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

artículo científico publicado en 2007

Photodissociation transition states characterized by chirped pulse millimeter wave spectroscopy

scientific article published on 18 December 2019

Predictive a priori pressure-dependent kinetics

artículo científico publicado en 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

artículo científico publicado en 2013

Predictive theory for the combination kinetics of two alkyl radicals

artículo científico publicado en 2006

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

artículo científico publicado en 2016

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

artículo científico publicado en 2011

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

artículo científico publicado en 2016

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

artículo científico publicado en 2013

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

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 2020

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

artículo científico publicado en 2007

Reaction of ethylene with hydroxyl radicals: a theoretical study

artículo científico publicado en 2006

Reactions between resonance-stabilized radicals: propargyl + allyl

artículo científico publicado en 2010

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

artículo científico publicado en 2008

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

artículo científico publicado en 2007

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

artículo científico publicado en 2013

Resolving Some Paradoxes in the Thermal Decomposition Mechanism of Acetaldehyde

artículo científico publicado en 2015

Roaming radical kinetics in the decomposition of acetaldehyde

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2017

Separability of tight and roaming pathways to molecular decomposition

artículo científico publicado en 2012

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

artículo científico publicado en 2011

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

artículo científico publicado en 2009

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

artículo científico publicado en 2012

Statistical theory for the kinetics and dynamics of roaming reactions

artículo científico publicado en 2011

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

artículo científico publicado en 2007

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2010

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

artículo científico publicado en 2005

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

artículo científico publicado en 2010

The reaction of acetylene with hydroxyl radicals

artículo científico publicado en 2005

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

artículo científico publicado en 2005

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

artículo científico publicado en 2017

Theoretical Validation of Chemical Kinetic Mechanisms: Combustion of Methanol

artículo científico publicado en 2010

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

artículo científico publicado en 2017

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

artículo científico publicado en 2007

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

artículo científico publicado en 2015

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

artículo científico publicado en 2007

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

artículo científico publicado en 2009

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

artículo científico publicado en 2013

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

artículo científico publicado en 2007

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

artículo científico publicado en 2018

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

artículo científico publicado en 2004

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

artículo científico publicado en 2015

Lista de obras de 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