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Journal Articles

On the modeling of hydrocarbon combustion in external electric fields with reactive molecular dynamics

Open Access
Navraj S. Lalli, Andrea Giusti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174311 (2025)
https://doi.org/10.1063/5.0264365
Published: May 2025
View articletitled, On the modeling of hydrocarbon combustion in external electric fields with reactive molecular dynamics
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Journal Articles

Resonance-enhanced multiphoton ionization detection of vibrationally excited O2

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Itai S. Kallos, Kerim Benfreha, Kai Golibrzuch, Hao Zhao, Ilana Bar, Tim Schäfer, Igor Rahinov, Alec M. Wodtke, Joshua H. Baraban
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 051103 (2025)
https://doi.org/10.1063/5.0251383
Published: February 2025
View articletitled, Resonance-enhanced multiphoton ionization detection of vibrationally excited O2
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Journal Articles

Study of the N2 vibrational relaxation behaviors via the CO rovibrational thermometry

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Dong He, Tielou Liu, Renjie Li, Qizhen Hong, Fei Li, Quanhua Sun, Ting Si, Xisheng Luo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244302 (2024)
https://doi.org/10.1063/5.0239906
Published: December 2024
View articletitled, Study of the N2 vibrational relaxation behaviors via the CO rovibrational thermometry
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Journal Articles

Three-body deprotonation fragmentation dynamics of C6H63+ induced by electron-impact ionization

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Xiaorui Xue, Jiaqi Zhou, Xintai Hao, Shaokui Jia, Qingrui Zeng, Xueguang Ren
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124305 (2024)
https://doi.org/10.1063/5.0232319
Published: September 2024
View articletitled, Three-body deprotonation fragmentation dynamics of C6H63+ induced by electron-impact ionization
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Journal Articles

ReaxFF molecular dynamics simulations of methane clathrate combustion

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Dongsheng Bai, Jie Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094710 (2024)
https://doi.org/10.1063/5.0189469
Published: March 2024
View articletitled, ReaxFF molecular dynamics simulations of methane clathrate combustion
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Journal Articles

A coarse-grain reactive model of RDX: Molecular resolution at the μm scale

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Brian H. Lee, Michael N. Sakano, James P. Larentzos, John K. Brennan, Alejandro Strachan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024702 (2023)
https://doi.org/10.1063/5.0122940
Published: January 2023
View articletitled, A coarse-grain reactive model of RDX: Molecular resolution at the μm scale
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Includes: Supplementary data
Journal Articles

In operando measurements of high explosives

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Dhanalakshmi Sellan, Xuan Zhou, Lawrence Salvati, III, Siva Kumar Valluri, Dana D. Dlott
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224202 (2022)
https://doi.org/10.1063/5.0126703
Published: December 2022
View articletitled, In operando measurements of high explosives
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Journal Articles

Relative energetics of CH3CH2O, CH3CHOH, and CH2CH2OH radical products from ethanol dehydrogenation

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Ashley E. Williams, Nathan I. Hammer, Gregory S. Tschumper
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 114306 (2021)
https://doi.org/10.1063/5.0062809
Published: September 2021
View articletitled, Relative energetics of CH3CH2O, CH3CHOH, and CH2CH2OH radical products from ethanol dehydrogenation
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Includes: Supplementary data
Journal Articles

Reaction mechanism for fluorination reactions with hydroxylated alumina sites: Pathways promoting aluminum combustion

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Daniel Tunega, Michelle L. Pantoya, Reed Nieman, Hans Lischka, Adelia J. A. Aquino
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 104308 (2021)
https://doi.org/10.1063/5.0040189
Published: March 2021
View articletitled, Reaction mechanism for fluorination reactions with hydroxylated alumina sites: Pathways promoting aluminum combustion
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Includes: Supplementary data
Journal Articles

Energetics and mechanisms for the acetonyl radical + O2 reaction: An important system for atmospheric and combustion chemistry

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Jared D. Weidman, Justin M. Turney, Henry F. Schaefer, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 114301 (2020)
https://doi.org/10.1063/1.5141859
Published: March 2020
View articletitled, Energetics and mechanisms for the acetonyl radical + O2 reaction: An important system for atmospheric and combustion chemistry
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Includes: Supplementary data
Journal Articles

Palladium oxidation leads to methane combustion activity: Effects of particle size and alloying with platinum

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Emmett D. Goodman, Angela A. Ye, Aisulu Aitbekova, Oliver Mueller, Andrew R. Riscoe, Temy Nguyen Taylor, Adam S. Hoffman, Alexey Boubnov, Karen C. Bustillo, Maarten Nachtegaal, Simon R. Bare, Matteo Cargnello
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 154703 (2019)
https://doi.org/10.1063/1.5126219
Published: October 2019
View articletitled, Palladium oxidation leads to methane combustion activity: Effects of particle size and alloying with platinum
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Includes: Supplementary data
Journal Articles

High harmonic generation spectroscopy via orbital angular momentum

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Jan Troß, Carlos A Trallero-Herrero
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 084308 (2019)
https://doi.org/10.1063/1.5115152
Published: August 2019
View articletitled, High harmonic generation spectroscopy via orbital angular momentum
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Journal Articles

Infrared spectroscopy of C3–(H2O)n and C3–(D2O)n complexes in helium droplets

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Scott A. Tursic, Amanda M. Arts, Barbara A. Harruff-Miller, William K. Lewis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 124307 (2019)
https://doi.org/10.1063/1.5067394
Published: March 2019
View articletitled, Infrared spectroscopy of C3–(H2O)n and C3–(D2O)n complexes in helium droplets
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Journal Articles

Nonthermal rate constants for CH 4 * + X → CH3 + HX, X = H, O, OH, and O2

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Ahren W. Jasper, Raghu Sivaramakrishnan, Stephen J. Klippenstein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 114112 (2019)
https://doi.org/10.1063/1.5090394
Published: March 2019
View articletitled, Nonthermal rate constants for CH 4 * + X → CH3 + HX, X = H, O, OH, and O2
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Journal Articles

How much different are thermochemical properties of enantiomers and their racemates? Thermochemical properties of enantiopure and racemate of methyl- and butyl lactates

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Sergey P. Verevkin, Vladimir N. Emel‘yanenko, Andrey A. Pimerzin, Andrei V. Yermalayeu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 054506 (2018)
https://doi.org/10.1063/1.5029433
Published: August 2018
View articletitled, How much different are thermochemical properties of enantiomers and their racemates? Thermochemical properties of enantiopure and racemate of methyl- and butyl lactates
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Includes: Supplementary data
Journal Articles

Non-Markovian rotational relaxation matrix for fast collisions between two linear molecules in high-pressure gaseous media. I. General formalism and preliminary testing

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Alexander P. Kouzov, Jeanna V. Buldyreva, Andrei V. Sokolov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 044305 (2018)
https://doi.org/10.1063/1.5030977
Published: July 2018
View articletitled, Non-Markovian rotational relaxation matrix for fast collisions between two linear molecules in high-pressure gaseous media. I. General formalism and preliminary testing
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Journal Articles

Mixed quantum/classical theory for rotationally and vibrationally inelastic scattering of open-shell molecules and its application to the NH(X3Σ − ) + He collisional system

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Alexander Semenov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 244305 (2018)
https://doi.org/10.1063/1.5037164
Published: June 2018
View articletitled, Mixed quantum/classical theory for rotationally and vibrationally inelastic scattering of open-shell molecules and its application to the NH(X3Σ − ) + He collisional system
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Includes: Supplementary data
Journal Articles

High-level theoretical characterization of the vinoxy radical (•CH2CHO) + O2 reaction

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Jared D. Weidman, Ryan T. Allen, Kevin B. Moore, III, Henry F. Schaefer, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 184308 (2018)
https://doi.org/10.1063/1.5026295
Published: May 2018
View articletitled, High-level theoretical characterization of the vinoxy radical (•CH2CHO) + O2 reaction
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Includes: Supplementary data
Journal Articles

Principal component analysis acceleration of rovibrational coarse-grain models for internal energy excitation and dissociation

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Aurélie Bellemans, Alessandro Parente, Thierry Magin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 164107 (2018)
https://doi.org/10.1063/1.5018927
Published: April 2018
View articletitled, Principal component analysis acceleration of rovibrational coarse-grain models for internal energy excitation and dissociation
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Journal Articles

The multichannel n-propyl + O2 reaction surface: Definitive theory on a model hydrocarbon oxidation mechanism

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Marcus A. Bartlett, Tao Liang, Liang Pu, Henry F. Schaefer, Wesley D. Allen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 094303 (2018)
https://doi.org/10.1063/1.5017305
Published: March 2018
View articletitled, The multichannel n-propyl + O2 reaction surface: Definitive theory on a model hydrocarbon oxidation mechanism
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Includes: Supplementary data