Publications

Evaluating the Importance of Conformers for Understanding the Vacuum Ultraviolet Spectra of Oxiranes: Experiment and Theory

Journal Paper

I. T. Beck, E. C. Mitchell, A. W. Hill, J. M. Turney, B. Rotavera, H. F. Schaefer III

Journal of Physical Chemistry A (Rodney J. Bartlett Festschrift)

Publication year: 2024

Effects of Octane Boosters on the Formation of Oxygenated Primary Organic Aerosol in Low-Temperature Combustion

Journal Paper

O. El Hajj, A. G. Conroy, Chase K. Glenn, B. Rotavera, R. Saleh

Aerosol Science and Technology

Publication year: 2024

O₂-Dependence of Reactions of 1,2-Dimethoxyethanyl and 1,2-Dimethoxyethanylperoxy Isomers

Journal Paper

N. S. Dewey, K. De Ras, R. Van de Vijver, S. W. Hartness, A. W. Hill, J. W. Thybaut, K. M. Van Geem, L. Sheps, B. Rotavera

Combustion and Flame

Publication year: 2024

Probing O₂-Dependence of Cyclopentyl Reactions via Isomer-Resolved Speciation

Journal Paper

A. W. Hill, D. A. Moore, N. S. Dewey, S. W. Hartness, B. Rotavera

Proceedings of the Combustion Institute, Vol. 40

Publication year: 2024

Stereoisomer-Dependent Rates and Reaction Mechanisms of 2-Ethyloxetanylperoxy Radicals

Journal Paper

A. C. Doner, J. Zádor, B. Rotavera

Proceedings of the Combustion Institute, Vol. 40

Publication year: 2024

Low-Temperature Ignition and Oxidation Mechanisms of Tetrahydropyran

Journal Paper

S. Hartness, M. Saab, M. Preussker, N. S. Dewey, A. W. Hill, R. Mazzotta, G. Vanhove, Y. Fenard, K. A. Heufer, B. Rotavera

Proceedings of the Combustion Institute, Vol. 40

Publication year: 2024

Alkylperoxy Radicals are Responsible for the Formation of Oxygenated Primary Organic Aerosol

Journal Paper

O. El Hajj, S. W. Hartness, G. W. Vandergrift, Y. Park, C. K. Glenn, A. Anosike, A. R. Webb, N. S. Dewey, A. C. Doner, Z. Cheng, G. S. Jatana, M. Moses-DeBusk, S. China, B. Rotavera, R. Saleh

Science Advances, Vol. 9

Publication year: 2023

Unimolecular Reactions of 2-methyloxetanyl and 2-methyloxetanylperoxy Radicals

Journal Paper

A. C. Doner, N. S. Dewey, B. Rotavera

Journal of Physical Chemistry A (Marsha Lester Festschrift)

Publication year: 2023

Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical-Experimental Study

Journal Paper

A. K. Bralick, E. C. Mitchell, A. C. Doner, A. R. Webb, M. G. Christianson, J. M. Turney, B. Rotavera, H. F. Schaefer III

Journal of Physical Chemistry A (Krishnan Raghavachari Festschrift), Vol. 127

Publication year: 2023

Reaction Mechanisms of Alkyloxiranes for Combustion Modeling

Journal Paper

N. S. Dewey, B. Rotavera

Combustion and Flame, Vol. 252

Publication year: 2023

Unimolecular Reactions of 2,4-Dimethyloxetanyl Radicals

Journal Paper

A. C. Doner, J. Zádor, B. Rotavera

Journal of Physical Chemistry A, Vol. 127

Publication year: 2023

Probing O₂-Dependence of Tetrahydrofuranyl Reactions via Isomer-Resolved Speciation

Journal Paper

A. L. Koritzke, N. S. Dewey, M. G. Christianson, S. W. Hartness, A. C. Doner, A. R. Webb, B. Rotavera

Combustion and Flame (Special Issue in Honor of Jim Miller), Vol. 257

Publication year: 2023

Machine Learning Models for Binary Molecular Classification using VUV Absorption Spectra

Journal Paper

A. C. Doner, H. A. Moran, A. R. Webb, M. G. Christianson, A. L. Koritzke, N. S. Dewey, S. W. Hartness, B. Rotavera

Journal of Quantitative Spectroscopy & Radiative Transfer, Vol. 297

Publication year: 2023

Probing O₂-Dependence of Hydroperoxy-Butyl Reactions via Isomer-Resolved Speciation

Journal Paper

S. W. Hartness, N. S. Dewey, M. G. Christianson, A. L. Koritzke, A. C. Doner, A. R. Webb, B. Rotavera

Proceedings of the Combustion Institute, Vol. 39

Publication year: 2023

Methanol Oxidation up to 100 atm in a Supercritical Pressure Jet-Stirred Reactor

Journal Paper

Z. Wang, H. Zhao, C. Yan, Y. Lin, A. D. Lele, W. Xu, B. Rotavera, A. W. Jasper, S. J. Klippenstein, Y. Ju

Proceedings of the Combustion Institute, Vol. 39

Publication year: 2023

Vacuum-Ultraviolet Absorption Cross-Sections of Functionalized Four-Carbon Species

Journal Paper

A. C. Doner, A. R. Webb, N. S. Dewey, S. W. Hartness, M. G. Christianson, A. L. Koritzke, A. Larsson, K. M. Frandsen, B. Rotavera

Journal of Quantitative Spectroscopy & Radiative Transfer, Vol. 292

Publication year: 2022

Multigram Synthesis of a Combustion-Relevant δ-Ketohydroperoxide via Sulfonylhydrazine Substitution

Journal Paper

Y.-T. Ke, B. Gall, N. Dewey, B. Rotavera, E. M. Ferreira

Chemistry - A European Journal, Vol. 28

Publication year: 2022

Formation of Organic Acids and Carbonyl Compounds in n-Butane Oxidation via γ-Ketohydroperoxide Decomposition

Journal Paper

D. M. Popolan-Vaida, A. J. Eskola, B. Rotavera, J. F. Lockyear, Z. Wang, S. M. Sarathy, R. Caravan, J. Zádor, L. Sheps, A. Lucassen, K. Moshammer, P. Dagaut, D. L. Osborn, N. Hansen, S. R. Leone, C. A. Taatjes

Angewandte Chemie, Vol. 61

Publication year: 2022

Stereoisomer-Dependent Unimolecular Kinetics of 2,4-Dimethyloxetanyl Peroxy Radicals

Journal Paper

A. C. Doner, J. Zádor, B. Rotavera

Faraday Discussions, Vol. 238

Publication year: 2022

Dramatic Conformer-Dependent Reactivity of the Acetaldehyde Oxide Criegee Intermediate with Dimethylamine Via a 1,2-Insertion Mechanism

Journal Paper

M. F. Vansco, M. Zou, I. O. Antonov, K. Ramasesha, B. Rotavera, D. L. Osborn, Y. Georgievskii, C. J. Percival, S. J. Klippenstein, C. A. Taatjes, M. I. Lester, R. L. Caravan

Journal of Physical Chemistry A, Vol. 126

Publication year: 2021

Influence of Functional Groups on Low-Temperature Combustion Chemistry of Biofuels

Journal Paper

B. Rotavera, C. A. Taatjes

Progress in Energy and Combustion Science, Vol. 86

Publication year: 2021

Dependence of Biofuel Ignition Chemistry on OH-Initiated Branching Fractions

Journal Paper

S. W. Hartness, B. Rotavera

Frontiers

Publication year: 2021

Two-Stage Aerosol Formation in Low-Temperature Combustion

Journal Paper

O. El Hajj, K. Atwi, Z.Cheng, A. L. Koritzke, M. G. Christianson, N. S. Dewey, B. Rotavera, R. Saleh

Fuel, Vol. 304

Publication year: 2021

Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis-2,3-Dimethyloxirane and trans-2,3-Dimethyloxirane

Journal Paper

A. C. Doner, M. M. Davis, A. L. Koritzke, M. G. Christianson, J. M. Turney, H. F. Schaefer III, L. Sheps, D. L. Osborn, C. A. Taatjes, B. Rotavera

International Journal of Chemical Kinetics (Special Issue in Honor of Joe V. Michael), Vol. 53

Publication year: 2021

Reaction Mechanisms of a Cyclic Ether Intermediate: Ethyloxirane

Journal Paper

M. G. Christianson, A. C. Doner, M. M. Davis, A. L. Koritzke, J. M. Turney, H. F. Schaefer III, L. Sheps, D. L. Osborn, C. A. Taatjes, B. Rotavera

International Journal of Chemical Kinetics (Special Issue in Honor of Joe V. Michael), Vol. 53

Publication year: 2021

Vacuum-Ultraviolet Absorption Cross-Sections of Functionalized Cyclic Hydrocarbons: Five-Membered Rings

Journal Paper

M. G. Christianson, A. C. Doner, A. L. Koritzke, A. Larsson, K. M. Frandsen, B. Rotavera

Journal of Quantitative Spectroscopy & Radiative Transfer, Vol. 258

Publication year: 2021

Fragmentation Mechanisms from Electron-Impact Ionization of Complex Cyclic Ethers Formed in Combustion

Journal Paper

A. L. Koritzke, K. M. Frandsen, M. G. Christianson, J. C. Davis, A. C. Doner, A. Larsson, J. Breda-Nixon, B. Rotavera

International Journal of Mass Spectrometry, Vol. 454

Publication year: 2020

Vacuum-Ultraviolet Absorption Cross-Sections of Functionalized Cyclic Hydrocarbons: Six-Membered Rings

Journal Paper

A. C. Doner, M. G. Christianson, J. C. Davis, A. L. Koritzke, A. Larsson, K. M. Frandsen, B. Rotavera

Journal of Quantitative Spectroscopy & Radiative Transfer, Vol. 236

Publication year: 2019

Influence of Ether Functional Group on Ketohydroperoxide Formation in Cyclic Hydrocarbons: Tetrahydropyran and Cyclohexane

Journal Paper

J. C. Davis, A. L. Koritzke, R. L. Caravan, I. O. Antonov, M. G. Christianson, A. C. Doner, D. L. Osborn, L. Sheps, C. A. Taatjes, B. Rotavera

Journal of Physical Chemistry A, Vol. 123

Publication year: 2019

Experimental and Computational Studies of Criegee Intermediate Reactions with NH₃ and CH₃NH₂

Journal Paper

R. Chhantyal-Pun, R. Shannon, D. P. Tew, R. L. Caravan, M. Duchi, C. Wong, A. Ingham, C. Feldman, M. R. McGillen, M. A. H. Khan, I. O. Antonov, B. Rotavera, K. Ramasesha, D. L. Osborn, C. A. Taatjes, C. Percival, D. E. Shallcross, A. Orr-Ewing

Physical Chemistry Chemical Physics, Vol. 21

Publication year: 2019

QOOH-Mediated Reactions in Cyclohexene Oxidation

Journal Paper

A. L. Koritzke, J. C. Davis, R. L. Caravan, M. G. Christianson, D. L. Osborn, C. A. Taatjes, B. Rotavera

Proceedings of the Combustion Institute, Vol. 37

Publication year: 2019

The Reaction of OH with CH₃OO is Not a Major Source of Atmospheric Methanol

Journal Paper

R. L. Caravan, M. A. H. Khan, J. Zádor, L. Sheps, I. O. Antonov, B. Rotavera, K. Ramasesha, K. Au, M.-W. Chen, D. Rösch, D. L. Osborn, C. Fittschen, C. Schoemaecker, M. Duncianu, A. Grira, Sebastien Dusanter, A. Tomas, C. J. Percival, D. E. Shallcross, C. A. Taatjes

Nature Communications, Vol. 9

Publication year: 2018

Direct Kinetic Study of CH₂OO + Methyl Vinyl Ketone and CH₂OO + Methacrolein Reactions and an Upper Limit Determination for CH₂OO + CO Reaction

Journal Paper

A. J. Eskola, M. Döntgen, B. Rotavera, R. L. Caravan, O. Welz, J. D. Savee, D. L. Osborn, D. E. Shallcross, C. J. Percival, C. A. Taatjes

Physical Chemistry Chemical Physics, Vol. 20

Publication year: 2018

Reactive Removal of Tropospheric Carboxylic Acids by Criegee Intermediates

Journal Paper

R. Chhantyal-Pun, B. Rotavera, M. R. McGillen, M. A. H. Khan, A. J. Eskola, R. L. Caravan, L. Blacker, D. P. Tew, D. L. Osborn, C. J. Percival, C. A. Taatjes, D. E. Shallcross, A. J. Orr-Ewing

ACS Earth and Space Chemistry, Vol. 2

Publication year: 2018

Direct Measurement of OH and HO₂ Formation in R + O₂ Reactions of Cyclohexane and Tetrahydropyran

Journal Paper

M.-W. Chen, B. Rotavera, W. Chao, J. Zádor, C. A. Taatjes

Physical Chemistry Chemical Physics, Vol. 20

Publication year: 2018

Subsequent R + O₂ Chemistry of Intermediates Formed in Low-Temperature R + O₂ Reactions: Potential Importance in Modeling Autoignition Behavior

Report

B. Rotavera, R. L. Caravan, C. A. Taatjes

SAND Report 2017-9099, Sandia National Laboratories

Publication year: 2017

The Reaction of Criegee Intermediate CH₂OO with Water Dimer: Primary Products and Atmospheric Impact

Journal Paper

L. Sheps, B. Rotavera, A. J. Eskola, D. L. Osborn, C. A. Taatjes, K. Au, D. E. Shallcross, M. A. H. Khan, C. Percival

Physical Chemistry Chemical Physics, Vol. 19

Publication year: 2017

Products of Criegee Intermediate Reactions with NO₂: Experimental Measurements and Tropospheric Implications

Journal Paper

R. L. Caravan, M. A. H. Khan, B. Rotavera, E. Papajak, I. O. Antonov, M.-W. Chen, K. Au, W. Chao, D. L. Osborn, J. J.-M. Lin, C. J. Percival, D. E. Shallcross, C. A. Taatjes

Faraday Discussions, Vol. 200

Publication year: 2017

Influence of Oxygenation in Cyclic Hydrocarbons on Chain-Termination Reactions from R + O₂: Tetrahydropyran and Cyclohexane

Journal Paper

B. Rotavera, J. D. Savee, I. O. Antonov, R. Caravan L. Sheps, D. L. Osborn, J. Zádor, C. A. Taatjes

Proceedings of the Combustion Institute, Vol. 36

Publication year: 2017

Hydroxyacetone Production From C₃ Criegee Intermediates

Journal Paper

C. A. Taatjes, F. Liu, B. Rotavera, M. Kumar, R. L. Caravan, D. L. Osborn, W. H. Thompson, M. I. Lester

Journal of Physical Chemistry A, Vol. 121

Publication year: 2017

Direct Measurements of Unimolecular and Bimolecular Reaction Kinetics of the Criegee Intermediate (CH₃)₂COO

Journal Paper

R. Chhantyal-Pun, O. Welz, J. D. Savee, A. J. Eskola, E. P. F. Lee, L. Blacker, H. R. Hill, M. Ashcroft, M. A. H. Khan, G. C. Lloyd-Jones, L. Evans, D. Y. Sasaki, B. Rotavera, H. Huang, A. M. Scheer, D. L. Osborn, D. K. W. Mok, J. M. Dyke, D. E. Shallcross, C. J. Percival, A. J. Orr-Ewing, C. A. Taatjes

Journal of Physical Chemistry A, Vol. 121

Publication year: 2017

Pressure-Dependent Competition Among Reaction Pathways from First- and Second-O₂ Additions in the Low-Temperature Oxidation of Tetrahydrofuran

Journal Paper

I. O. Antonov, J. Zádor, B. Rotavera, E. Papajak, D. L. Osborn, C. A. Taatjes, and L. Sheps

Journal of Physical Chemistry A, Vol. 120

Publication year: 2016

Direct Observation and Kinetics of a Hydroperoxyalkyl Radical (QOOH)

Journal Paper

J. D. Savee, E. Papajak, B. Rotavera, H. Huang, A. J. Eskola, O. Welz, L. Sheps, C. A. Taatjes, J. Zádor, D. L. Osborn

Science, Vol. 347

Publication year: 2015

Influence of Temperature and Resonance-Stabilization on the ortho- Effect in Cymene Oxidation

Journal Paper

B. Rotavera, A. M. Scheer, H. Huang, D. L. Osborn, C. A. Taatjes

Proceedings of the Combustion Institute, Vol. 35

Publication year: 2015

Photoionization Mass Spectrometric Measurements of Initial Reaction Pathways in Low-Temperature Oxidation of 2,5-Dimethylhexane

Journal Paper

B. Rotavera, J. Zádor, O. Welz, L. Sheps, A. M. Scheer, J. D. Savee, M. A. Ali, T. S. Lee, B. A. Simmons, D. L. Osborn, A. Violi, C. A. Taatjes

Journal of Physical Chemistry A, Vol. 118

Publication year: 2014

Rate Coefficients of C1 and C2 Criegee Intermediate Reactions with Formic and Acetic Acid Near the Collision Limit: Direct Kinetics Measurements and Atmospheric Implications

Journal Paper

O. Welz, A. J. Eskola, L. Sheps, B. Rotavera, J. D. Savee, A. M. Scheer, D. L. Osborn, D. Lowe, A. M. Booth, P. Xiao, M. A. H. Khan, C. J. Percival, D. E. Shallcross, C. A. Taatjes

Angewandte Chemie, Vol. 53

Publication year: 2014

Chemical Kinetics Modeling of n-Nonane Oxidation in Oxygen/Argon using Excited-State Species Time Histories

Journal Paper

B. Rotavera, P. Dagaut, E. L. Petersen

Combustion and Flame, Vol. 161

Publication year: 2014

Blending Effects on Ignition Delay Times of Methyl Octanoate/n-Nonane/Methylcyclohexane

Journal Paper

B. Rotavera, E. L. Petersen

Fuel, Vol. 115

Publication year: 2014

Model Predictions of Higher-Order Normal Alkane Ignition from Dilute Shock-Tube Experiments

Journal Paper

B. Rotavera, E. L. Petersen

Shock Waves (Special Edition), Vol. 23

Publication year: 2013

Direct Measurements of Conformer-Dependent Reactivity of the Criegee Intermediate CH₃CHOO

Journal Paper

C. A. Taatjes, O. Welz, A. J. Eskola, J. D. Savee, A. M. Scheer, D. E. Shallcross, B. Rotavera, E. P. F. Lee, J. M. Dyke, D. M. K. Mok, D. L. Osborn, C. J. Percival

Science, Vol. 340

Publication year: 2013