Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm

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

(2020) Sarah N. Elliott et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Detecting combustion intermediates via broadband chirped-pulse microwave spectroscopy

(2020) Sean M. Fritz et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Detection of the keto-enol tautomerization in acetaldehyde, acetone, cyclohexanone, and methyl vinyl ketone with a novel VUV light source

(2020) David E. Couch et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited

(2019) David H. Bross et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared Spectrum of Fulvenallene and Fulvenallenyl in Helium Droplets

(2019) Alaina R. Brown et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Express: Direct Measurements of Small Polar Impurities in Gasoline Mixtures Using Molecular Rotational Resonance Spectroscopy

(2019) Artressa L. Christophe et al.   APPLIED SPECTROSCOPY

Gas phase synthesis of [4]-helicene

(2019) Long Zhao et al.   Nature Communications

Boundary-Layer Model to Predict Chemically Reacting Flow within Heated, High-Speed, Microtubular Reactors

(2018) Peter J. Weddle et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Theoretical Kinetic Study of the Unimolecular Keto–Enol Tautomerism Propen-2-ol ↔ Acetone. Pressure Effects and Implications in the Pyrolysis of tert- and 2-Butanol

(2018) E. Grajales-González et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multichannel Gas-Phase Unimolecular Decomposition of Acetone: Theoretical Kinetic Studies

(2018) Vahid Saheb et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The ozonolysis of isoprene in a cryogenic buffer gas cell by high resolution microwave spectroscopy

(2018) Jessica P. Porterfield et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Developing detailed chemical kinetic mechanisms for fuel combustion

(2018) Henry J. Curran   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Experimental and theoretical study on acetone pyrolysis in a jet-stirred reactor

(2018) Dan Yu et al.   FUEL

Broadband Microwave Spectroscopy of 2-Furanyloxy Radical: Primary Pyrolysis Product of the Second-Generation Biofuel 2-Methoxyfuran

(2018) Chamara Abeysekera et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2018) C. Cavallotti et al.   Journal of Chemical Theory and Computation

Reference natural gas flames at nominally autoignitive engine-relevant conditions

(2018) Alex Krisman et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

The broadband rotational spectrum of fully deuterated acetaldehyde (CD 3 CDO) in a CW supersonic expansion

(2017) Daniel P. Zaleski et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

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

(2017) Stephen J. Klippenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2017) Daniel P. Zaleski et al.   Journal of Physical Chemistry Letters

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

(2017) Colin M. Western   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Measuring flow profiles in heated miniature reactors with X-ray fluorescence spectroscopy

(2017) Robert S. Tranter et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Thermochemical routes for the valorization of waste polyolefinic plastics to produce fuels and chemicals. A review

(2017) Gartzen Lopez et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Automated microwave double resonance spectroscopy: A tool to identify and characterize chemical compounds

(2016) Marie-Aline Martin-Drumel et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: The first ten years of broadband chirped pulse Fourier transform microwave spectroscopy

(2016) G. Barratt Park et al.   JOURNAL OF CHEMICAL PHYSICS

A beginner’s guide to Pickett’s spcat/spfit

(2016) Stewart E. Novick   JOURNAL OF MOLECULAR SPECTROSCOPY

Comment on “When Rate Constants Are Not Enough”

(2016) James A. Miller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An optically accessible pyrolysis microreactor

(2016) J. H. Baraban et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Strong-Field Ionization of Flash Pyrolysis Reaction Products

(2015) Fadia Cudry et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Shock-Tube Measurement of Acetone Dissociation Using Cavity-Enhanced Absorption Spectroscopy of CO

(2015) Shengkai Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Resolving Some Paradoxes in the Thermal Decomposition Mechanism of Acetaldehyde

(2015) Raghu Sivaramakrishnan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The role of radical + fuel-radical well-skipping reactions in ethanol and methylformate low-pressure flames

(2015) Nicole J. Labbe et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Experimental and kinetic modeling study of 2,5-dimethylfuran pyrolysis at various pressures

(2014) Zhanjun Cheng et al.   COMBUSTION AND FLAME

Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables

(2014) Branko Ruscic   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The properties of a micro-reactor for the study of the unimolecular decomposition of large molecules

(2014) Qi Guan et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

A Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped-Pulse Rotational Spectroscopy and Kinetic Modeling

(2014) Kirill Prozument et al.   Journal of Physical Chemistry Letters

A perspective on chemistry in transient plasma from broadband rotational spectroscopy

(2014) Daniel P. Zaleski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chirped-pulse millimeter-wave spectroscopy for dynamics and kinetics studies of pyrolysis reactions

(2014) Kirill Prozument et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multitarget Global Sensitivity Analysis of n-Butanol Combustion

(2013) Dingyu D. Y. Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dissociation of Propyl Radicals and Other Reactions on a C3H7 Potential

(2013) James A. Miller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Direct Measurements of Rate Constants for the Reactions of CH3 Radicals with C2H6, C2H4, and C2H2 at High Temperatures

(2013) S. L. Peukert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Segmented chirped-pulse Fourier transform submillimeter spectroscopy for broadband gas analysis

(2013) Justin L. Neill et al.   OPTICS EXPRESS

The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy

(2013) Nathan A. Seifert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase

(2013) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermal decomposition of CH3CHO studied by matrix infrared spectroscopy and photoionization mass spectroscopy

(2012) AnGayle K. Vasiliou et al.   JOURNAL OF CHEMICAL PHYSICS

A Ka-band chirped-pulse Fourier transform microwave spectrometer

(2012) Daniel P. Zaleski et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Multi-species time-history measurements during high-temperature acetone and 2-butanone pyrolysis

(2012) King-Yiu Lam et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Design and evaluation of a pulsed-jet chirped-pulse millimeter-wave spectrometer for the 70–102 GHz region

(2011) G. Barratt Park et al.   JOURNAL OF CHEMICAL PHYSICS

H Atom Attack on Propene

(2011) Claudette M. Rosado-Reyes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Direct Observation of Roaming Radicals in the Thermal Decomposition of Acetaldehyde

(2009) R. Sivaramakrishnan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Roaming Radical Kinetics in the Decomposition of Acetaldehyde

(2009) Lawrence B. Harding et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Roaming Atoms and Radicals: A New Mechanism in Molecular Dissociation

(2008) Arthur G. Suits   ACCOUNTS OF CHEMICAL RESEARCH

The combustion chemistry of a fuel tracer: Measured flame speeds and ignition delays and a detailed chemical kinetic model for the oxidation of acetone

(2008) S PICHON et al.   COMBUSTION AND FLAME

An ab initio/Rice–Ramsperger–Kassel–Marcus prediction of rate constant and product branching ratios for unimolecular decomposition of propen-2-ol and related H+CH2COHCH2 reaction

(2008) Chong-Wen Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of the O+allyl addition/elimination reaction pathways from the OCH2CHCH2 radical intermediate

(2008) Benjamin L. FitzPatrick et al.   JOURNAL OF CHEMICAL PHYSICS

Roaming Dynamics in Acetone Dissociation†

(2008) Vasiliy Goncharov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A shock-tube and theory study of the dissociation of acetone and subsequent recombination of methyl radicals

(2008) Saumitra Saxena et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

A broadband Fourier transform microwave spectrometer based on chirped pulse excitation

(2008) Gordon G. Brown et al.   REVIEW OF SCIENTIFIC INSTRUMENTS