| Year |
Citation |
Score |
| 2022 |
Snitsiriwat S, Hudzik JM, Chaisaward K, Stoler LR, Bozzelli JW. Thermodynamic Properties: Enthalpy, Entropy, Heat Capacity, and Bond Energies of Fluorinated Carboxylic Acids. The Journal of Physical Chemistry. A. 126: 3-15. PMID 34978833 DOI: 10.1021/acs.jpca.1c05484 |
0.343 |
|
| 2021 |
Snitsiriwat S, Yommee S, Bozzelli JW. Kinetic Analysis of Unimolecular Reactions Following the Addition of the Hydroxyl Radical to 1,1,2-Trifluoroethene. The Journal of Physical Chemistry. A. 125: 5375-5384. PMID 34111923 DOI: 10.1021/acs.jpca.1c02390 |
0.442 |
|
| 2020 |
Hudzik JM, Barekati-Goudarzi M, Khachatryan L, Bozzelli JW, Ruckenstein E, Asatryan R. OH-Initiated Reactions of -Coumaryl Alcohol Relevant to the Lignin Pyrolysis. Part II. Kinetic Analysis. The Journal of Physical Chemistry. A. PMID 32432475 DOI: 10.1021/Acs.Jpca.9B11894 |
0.564 |
|
| 2020 |
Hudzik JM, Bozzelli JW, Asatryan R, Ruckenstein E. OH-Initiated Reactions of -Coumaryl Alcohol Relevant to the Lignin Pyrolysis. Part III. Kinetics of H-Abstraction by H, OH, and CH Radicals. The Journal of Physical Chemistry. A. PMID 32432474 DOI: 10.1021/Acs.Jpca.9B11898 |
0.552 |
|
| 2020 |
Hudzik JM, Stoler LR, Bozzelli JW, Liebman JF. Thermochemistry of Fluorinated Dimethyl and Ethyl Methyl Ethers and Corresponding Radical Species Journal of Chemical & Engineering Data. 65: 1594-1616. DOI: 10.1021/Acs.Jced.9B01034 |
0.435 |
|
| 2019 |
Snitsiriwat S, Bozzelli JW, Yommee S. Thermochemistry of Intermediates and Products in the Oxidation Reaction of 1,1,2 Trifluoroethene via OH Radical. The Journal of Physical Chemistry. A. PMID 31424214 DOI: 10.1021/Acs.Jpca.9B06647 |
0.52 |
|
| 2019 |
Guzman FJ, Bozzelli JW. Thermodynamics of OHgX, XHgOH, XHgOCl, XHgOBr, HOHgY Gaseous Oxidized Mercury Molecules from Isodesmic, Isogyric, and Atomization Work Reactions (X = Halogen, Y = OH, OCl, OBr). The Journal of Physical Chemistry. A. PMID 30998008 DOI: 10.1021/Acs.Jpca.9B01358 |
0.426 |
|
| 2019 |
Asatryan R, Hudzik JM, Bozzelli JW, Khachatryan L, Ruckenstein E. OH - Initiated Reactions of Para-Coumaryl Alcohol Relevant to the Lignin Pyrolysis. Part I. Potential Energy Surface Analysis. The Journal of Physical Chemistry. A. PMID 30848901 DOI: 10.1021/Acs.Jpca.9B00185 |
0.491 |
|
| 2019 |
Song G, Bozzelli JW. Reaction pathways, kinetics and thermochemistry of the chemically-activated and stabilized primary methyl radical of methyl ethyl sulfide, CH3CH2SCH2•, with 3O2 to CH2CH3SCH2OO• Combustion and Flame. 204: 368-379. DOI: 10.1016/J.Combustflame.2019.03.004 |
0.577 |
|
| 2019 |
Song G, Bozzelli JW. Reaction kinetics and thermochemistry of the chemically activated and stabilized primary ethyl radical of methyl ethyl sulfide, CH
3
SCH
2
CH
2
•, with O
2
to CH
3
SCH
2
CH
2
OO• International Journal of Chemical Kinetics. 51: 618-633. DOI: 10.1002/Kin.21283 |
0.4 |
|
| 2019 |
Sebbar N, Bozzelli JW, Trimis D, Bockhorn H. Thermochemistry and kinetics of the 2‐butanone‐4‐yl CH
3
C(=O)CH
2
CH
2
• + O
2
reaction system International Journal of Chemical Kinetics. 51: 541-562. DOI: 10.1002/Kin.21276 |
0.401 |
|
| 2018 |
Purnell DL, Bozzelli JW. Thermochemical Properties Enthalpy, Entropy, and Heat Capacity of C2-C3 Fluorinated Aldehydes, Radicals and Fluorocarbon Group Additivity. The Journal of Physical Chemistry. A. PMID 30511860 DOI: 10.1021/Acs.Jpca.8B09065 |
0.404 |
|
| 2018 |
Sebbar N, Bozzelli J, Bockhorn H, Trimis D. A thermochemical study on the primary oxidation of sulfur Combustion Science and Technology. 191: 163-177. DOI: 10.1080/00102202.2018.1455134 |
0.361 |
|
| 2018 |
Sebbar N, Zirwes T, Habisreuther P, Bozzelli JW, Bockhorn H, Trimis D. S2 + Air Combustion: Reaction Kinetics, Flame Structure, and Laminar Flame Behavior Energy & Fuels. 32: 10184-10193. DOI: 10.1021/Acs.Energyfuels.8B01019 |
0.475 |
|
| 2018 |
Song G, Bozzelli JW. Structural and thermochemical properties of methyl ethyl sulfide alcohols: HOCH2
SCH2
CH3
, CH3
SCH(OH)CH3
, CH3
SCH2
CH2
OH, and radicals corresponding to loss of H atom Journal of Physical Organic Chemistry. 31: e3836. DOI: 10.1002/Poc.3836 |
0.353 |
|
| 2018 |
Vereecken L, Aumont B, Barnes I, Bozzelli J, Goldman M, Green W, Madronich S, Mcgillen M, Mellouki A, Orlando J, Picquet-Varrault B, Rickard A, Stockwell W, Wallington T, Carter W. Perspective on Mechanism Development and Structure-Activity Relationships for Gas-Phase Atmospheric Chemistry International Journal of Chemical Kinetics. 50: 435-469. DOI: 10.1002/Kin.21172 |
0.343 |
|
| 2017 |
Hudzik JM, Bozzelli JW. Reaction Paths and Chemical Activation Reactions of 2-Methyl-5-Furanyl Radical with (3)O2. The Journal of Physical Chemistry. A. PMID 28862457 DOI: 10.1021/Acs.Jpca.7B06650 |
0.569 |
|
| 2017 |
Hudzik JM, Bozzelli JW. Thermochemistry of Hydroxyl and Hydroperoxide Substituted Furan, Methylfuran, and Methoxyfuran. The Journal of Physical Chemistry. A. PMID 28459571 DOI: 10.1021/Acs.Jpca.7B02343 |
0.503 |
|
| 2017 |
Asatryan R, Bennadji H, Bozzelli JW, Ruckenstein E, Khachatryan L. Molecular Products and Fundamentally Based Reaction Pathways in the Gas-Phase Pyrolysis of the Lignin Model Compound p-Coumaryl Alcohol. The Journal of Physical Chemistry. A. PMID 28406634 DOI: 10.1021/Acs.Jpca.7B01656 |
0.473 |
|
| 2017 |
Song G, Bozzelli JW. Structures and thermochemistry of methyl ethyl sulfide and its hydroperoxides: HOOCH2
SCH2
CH3
, CH3
SCH(OOH)CH3
, CH3
SCH2
CH2
OOH, and radicals Journal of Physical Organic Chemistry. 31: e3751. DOI: 10.1002/Poc.3751 |
0.47 |
|
| 2017 |
Song G, Bozzelli JW. Structural and thermochemical studies on CH3SCH2CHO, CH3CH2SCHO, CH3SC(═O)CH3,and radicals corresponding to loss of H atom Journal of Physical Organic Chemistry. 30: e3688. DOI: 10.1002/Poc.3688 |
0.383 |
|
| 2016 |
Wang H, Bozzelli JW. Thermochemical Properties and Bond Dissociation Energies for Fluorinated Methanol, CH3-XFXOH, and Fluorinated Methyl Hydroperoxides, CH3-XFXOOH: Group Additivity. The Journal of Physical Chemistry. A. PMID 27483031 DOI: 10.1021/Acs.Jpca.6B05293 |
0.481 |
|
| 2016 |
Bozzelli JW, Wang H. Thermochemistry and Kinetic Analysis on Unimolecular Dissociation Reaction of Oxiranyl Radical: A Theoretical Study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26990491 DOI: 10.1002/Cphc.201600152 |
0.547 |
|
| 2016 |
Yommee S, Bozzelli JW. Cyclopentadienone Oxidation Reaction Kinetics and Thermochemistry for the Alcohols, Hydroperoxides, and Vinylic, Alkoxy, and Alkylperoxy Radicals. The Journal of Physical Chemistry. A. 120: 433-51. PMID 26784854 DOI: 10.1021/Acs.Jpca.5B09004 |
0.543 |
|
| 2016 |
Wang H, Bozzelli JW. Thermochemical Properties (ΔfH°(298 K), S°(298 K), Cp(T)) and Bond Dissociation Energies for C1-C4 Normal Hydroperoxides and Peroxy Radicals Journal of Chemical and Engineering Data. 61: 1836-1849. DOI: 10.1021/Acs.Jced.5B01035 |
0.458 |
|
| 2016 |
Sebbar N, Habisreuther P, Bockhorn H, Auzmendi-Murua I, Bozzelli JW. Di-tertiary-butyl Peroxide Decomposition and Combustion with Air: Reaction Mechanism, Ignition, Flame Structures, and Laminar Flame Velocities Energy & Fuels. 31: 2260-2273. DOI: 10.1021/Acs.Energyfuels.6B02201 |
0.425 |
|
| 2016 |
Auzmendi-Murua I, Bozzelli JW. Gas Phase Mercury Oxidation by Halogens (Cl, Br, I) in Combustion Effluents: Influence of Operating Conditions Energy and Fuels. 30: 603-615. DOI: 10.1021/Acs.Energyfuels.5B01958 |
0.44 |
|
| 2016 |
Wang H, Bozzelli JW. Quantum chemical study on α-acrolein radicals association reactions with 3O2 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, Essci 2016. |
0.397 |
|
| 2016 |
Auzmendi-Murua I, Guzman F, Bozzelli JW. Gas phase oxidation of mercury by halogens (Cl, Br, I) in combustion effluents: Influence of operating conditions 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, Essci 2016. |
0.331 |
|
| 2015 |
Hudzik JM, Castillo Á, Bozzelli JW. Bond Energies and Thermochemical Properties of Ring-Opened Diradicals and Carbenes of exo-Tricyclo[5.2.1.0(2,6)]decane. The Journal of Physical Chemistry. A. 119: 9857-78. PMID 26295335 DOI: 10.1021/Acs.Jpca.5B05564 |
0.445 |
|
| 2015 |
Wang H, Castillo Á, Bozzelli JW. Thermochemical Properties Enthalpy, Entropy, and Heat Capacity of C1-C4 Fluorinated Hydrocarbons: Fluorocarbon Group Additivity. The Journal of Physical Chemistry. A. 119: 8202-15. PMID 26066097 DOI: 10.1021/Acs.Jpca.5B03912 |
0.373 |
|
| 2015 |
Chen CC, Bozzelli JW, Krasnoperov LN. Thermochemical properties of hydroxycyclohexadienyl peroxy isomers from reaction of O<inf>2</inf> with the benzene-OH adduct Zeitschrift Fur Physikalische Chemie. 229: 999-1036. DOI: 10.1515/Zpch-2014-0632 |
0.512 |
|
| 2015 |
Sebbar N, Bozzelli JW, Bockhorn H. Comparison of RC(=O)=OOH, RC(=O)O-OH and R(C=O)OO-H bond dissociation energies with RC-OOH, RCO-OH and RCOO-H, R as phenyl, vinyl and alkyl groups Chemical Physics Letters. 629: 102-112. DOI: 10.1016/J.Cplett.2015.03.040 |
0.413 |
|
| 2015 |
Sebbar N, Bozzelli JW, Bockhorn H. Kinetic study of di-tert-butyl peroxide: Thermal decomposition and product reaction pathways International Journal of Chemical Kinetics. 47: 133-161. DOI: 10.1002/Kin.20899 |
0.523 |
|
| 2015 |
Wang H, Bozzelli JW. Cyclic ether dissociation and oxidation mechanism for 2-oxiranyl and 2-oxetanyl radicals: A theoretical study Aspacc 2015 - 10th Asia-Pacific Conference On Combustion. |
0.483 |
|
| 2014 |
Hudzik JM, Bozzelli JW, Simmie JM. Thermochemistry of C7H16 to C10H22 alkane isomers: primary, secondary, and tertiary C-H bond dissociation energies and effects of branching. The Journal of Physical Chemistry. A. 118: 9364-79. PMID 25180943 DOI: 10.1021/Jp503587B |
0.532 |
|
| 2014 |
Snitsiriwat S, Bozzelli JW. Thermochemistry, reaction paths, and kinetics on the tert-isooctane radical reaction with O2. The Journal of Physical Chemistry. A. 118: 4631-46. PMID 24894154 DOI: 10.1021/Jp502702F |
0.568 |
|
| 2014 |
Auzmendi-Murua I, Castillo Á, Bozzelli JW. Mercury oxidation via chlorine, bromine, and iodine under atmospheric conditions: thermochemistry and kinetics. The Journal of Physical Chemistry. A. 118: 2959-75. PMID 24661061 DOI: 10.1021/Jp412654S |
0.486 |
|
| 2014 |
Auzmendi-Murua I, Bozzelli JW. Thermochemical properties and bond dissociation enthalpies of 3- to 5-member ring cyclic ether hydroperoxides, alcohols, and peroxy radicals: cyclic ether radical + (3)O(2) reaction thermochemistry. The Journal of Physical Chemistry. A. 118: 3147-67. PMID 24660891 DOI: 10.1021/Jp412590G |
0.535 |
|
| 2014 |
Sebbar N, Bozzelli JW, Bockhorn H. Thermochemistry and kinetics for 2-butanone-1-yl radical (CH 2·C(=O)CH2CH3) reactions with O2 Journal of Physical Chemistry A. 118: 21-37. DOI: 10.1021/Jp408708U |
0.55 |
|
| 2014 |
Auzmendi-Murua I, Bozzelli JW. Thermochemistry, reaction paths, and kinetics on the secondary isooctane radical reaction with 3O2 International Journal of Chemical Kinetics. 46: 71-103. DOI: 10.1002/Kin.20825 |
0.551 |
|
| 2013 |
Snitsiriwat S, Bozzelli JW. Thermochemical properties for isooctane and carbon radicals: computational study. The Journal of Physical Chemistry. A. 117: 421-9. PMID 23234386 DOI: 10.1021/Jp3041154 |
0.408 |
|
| 2013 |
Auzmendi-Murua I, Charaya S, Bozzelli JW. Thermochemical properties of methyl-substituted cyclic alkyl ethers and radicals for oxiranes, oxetanes, and oxolanes: C-H bond dissociation enthalpy trends with ring size and ether site. The Journal of Physical Chemistry. A. 117: 378-92. PMID 23194387 DOI: 10.1021/Jp309775H |
0.501 |
|
| 2013 |
Hudzik JM, Bozzelli JW. Calculated entropies for n -heptane, 2-methylhexane, 2,3-dimethylpentane, and radicals from the loss of H atoms Advances in Physical Chemistry. 2013. DOI: 10.1155/2013/673065 |
0.418 |
|
| 2012 |
da Silva G, Bozzelli JW. Kinetics of the benzyl + O(3P) reaction: a quantum chemical/statistical reaction rate theory study. Physical Chemistry Chemical Physics : Pccp. 14: 16143-54. PMID 23108328 DOI: 10.1039/C2Cp42635H |
0.708 |
|
| 2012 |
Asatryan R, Bozzelli JW, Ruckenstein E. Dihydrogen catalysis: a degradation mechanism for N2-fixation intermediates. The Journal of Physical Chemistry. A. 116: 11618-42. PMID 23095090 DOI: 10.1021/Jp303692V |
0.386 |
|
| 2012 |
Auzmendi-Murua I, Bozzelli JW. Thermochemical properties and bond dissociation energies of C3-C5 cycloalkyl hydroperoxides and peroxy radicals: cycloalkyl radical + (3)O2 reaction thermochemistry. The Journal of Physical Chemistry. A. 116: 7550-63. PMID 22779400 DOI: 10.1021/Jp302699S |
0.546 |
|
| 2012 |
Hudzik JM, Bozzelli JW. Thermochemistry and bond dissociation energies of ketones. The Journal of Physical Chemistry. A. 116: 5707-22. PMID 22668341 DOI: 10.1021/Jp302830C |
0.493 |
|
| 2012 |
Chuang SC, Bozzelli JW. Conversion of chloroform to hydrochloric acid by reaction with hydrogen and water vapor. Environmental Science & Technology. 20: 568-74. PMID 19994952 DOI: 10.1021/Es00148A004 |
0.427 |
|
| 2012 |
Jin F, Asatryan R, Bozzelli JW. Thermodynamic and kinetic analysis on the reaction of dimethyl sulfide radical with oxygen International Journal of Quantum Chemistry. 112: 1945-1958. DOI: 10.1002/Qua.23171 |
0.543 |
|
| 2012 |
Pillai S, Bozzelli JW. Computational study on structures, thermochemical properties, and bond energies of disulfide oxygen (S-S-O)-bridged CH 3SSOH and CH 3SS(=O)H and radicals Journal of Physical Organic Chemistry. 25: 475-485. DOI: 10.1002/Poc.1942 |
0.466 |
|
| 2012 |
Auzmendi-Murua I, Hudzik J, Bozzelli JW. Chemical activation reactions of cyclic alkanes and ethers and tricyclodecane ring-opened diradicals with O 2: Thermochemistry, reaction paths, kinetics, and modeling International Journal of Chemical Kinetics. 44: 232-256. DOI: 10.1002/Kin.20630 |
0.539 |
|
| 2011 |
Snitsiriwat S, Asatryan R, Bozzelli JW. Structures, internal rotor potentials, and thermochemical properties for a series of nitrocarbonyls, nitroolefins, corresponding nitrites, and their carbon centered radicals. The Journal of Physical Chemistry. A. 115: 13921-30. PMID 22010966 DOI: 10.1021/Jp207622P |
0.469 |
|
| 2011 |
Sebbar N, Bozzelli JW, Bockhorn H. Thermochemistry and reaction paths in the oxidation reaction of benzoyl radical: C6H5C•(═O). The Journal of Physical Chemistry. A. 115: 11897-914. PMID 21942384 DOI: 10.1021/Jp2078067 |
0.568 |
|
| 2011 |
Rutz LK, da Silva G, Bozzelli JW, Bockhorn H. Reaction of the i-C4H5 (CH2CCHCH2) radical with O2. The Journal of Physical Chemistry. A. 115: 1018-26. PMID 21261317 DOI: 10.1021/Jp1072439 |
0.717 |
|
| 2011 |
Sebbar N, Bozzelli JW, Bockhorn H. Thermochemistry and kinetics for 2-butanone-3yl radical (CH 3C(=O)CH·CH 3) reactions with O 2 Zeitschrift Fur Physikalische Chemie. 225: 993-1018. DOI: 10.1524/Zpch.2011.0144 |
0.569 |
|
| 2011 |
Zheng X, Fisher EM, Gouldin FC, Bozzelli JW. Pyrolysis and oxidation of ethyl methyl sulfide in a flow reactor Combustion and Flame. 158: 1049-1058. DOI: 10.1016/J.Combustflame.2010.10.018 |
0.43 |
|
| 2011 |
Gunturu A, Asatryan R, Bozzelli JW. Thermochemistry, bond energies and internal rotor barriers of methyl sulfinic acid, methyl sulfinic acid ester and their radicals Journal of Physical Organic Chemistry. 24: 366-377. DOI: 10.1002/Poc.1766 |
0.474 |
|
| 2011 |
Auzmendi-Murua I, Snitsiriwa S, Bozzelli JW. Thermochemistry, reaction paths and kinetics on the isooctane radical reactions with O 2: Kinetic study at high pressures 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings. |
0.354 |
|
| 2010 |
Hudzik JM, Asatryan R, Bozzelli JW. Thermochemical properties of exo-tricyclo[5.2.1.0(2,6)]decane (JP-10 jet fuel) and derived tricyclodecyl radicals. The Journal of Physical Chemistry. A. 114: 9545-53. PMID 20712369 DOI: 10.1021/Jp1049556 |
0.434 |
|
| 2010 |
Asatryan R, da Silva G, Bozzelli JW. Quantum chemical study of the acrolein (CH2CHCHO) + OH + O2 reactions. The Journal of Physical Chemistry. A. 114: 8302-11. PMID 20701337 DOI: 10.1021/Jp104828A |
0.7 |
|
| 2010 |
Hudzik JM, Bozzelli JW. Structure and thermochemical properties of 2-methoxyfuran, 3-methoxyfuran, and their carbon-centered radicals using computational chemistry. The Journal of Physical Chemistry. A. 114: 7984-95. PMID 20666545 DOI: 10.1021/Jp102996D |
0.507 |
|
| 2010 |
Asatryan R, Bozzelli JW. Chain branching and termination in the low-temperature combustion of n-alkanes: 2-pentyl radical + O2, isomerization and association of the second O2. The Journal of Physical Chemistry. A. 114: 7693-708. PMID 20604539 DOI: 10.1021/Jp101159H |
0.544 |
|
| 2010 |
Asatryan R, Bozzelli JW, da Silva G, Swinnen S, Nguyen MT. Formation and decomposition of chemically activated and stabilized hydrazine. The Journal of Physical Chemistry. A. 114: 6235-49. PMID 20459147 DOI: 10.1021/Jp101640P |
0.653 |
|
| 2010 |
da Silva G, Cole JA, Bozzelli JW. Kinetics of the cyclopentadienyl + acetylene, fulvenallene + H, and 1-ethynylcyclopentadiene + H reactions. The Journal of Physical Chemistry. A. 114: 2275-83. PMID 20104927 DOI: 10.1021/Jp906835W |
0.639 |
|
| 2010 |
Dattarajan S, Park O, Fisher EM, Gouldin FC, Bozzelli JW. Subatmospheric extinction of opposed-jet diffusion flames of jet fuel and its surrogates Aiaa Journal. 48: 158-165. DOI: 10.2514/1.42742 |
0.306 |
|
| 2010 |
Murua IA, Bozzelli JW. Gas-phase mercury conversion in h 2, o 2, chloro c 1-hydrocarbon, and no x combustion effluent from use of an elementary kinetic mechanism Combustion Science and Technology. 182: 529-543. DOI: 10.1080/00102200903463233 |
0.505 |
|
| 2010 |
Silva Gd, Bozzelli JW. On the reactivity of methylbenzenes Combustion and Flame. 157: 2175-2183. DOI: 10.1016/J.Combustflame.2010.06.001 |
0.416 |
|
| 2010 |
Snitsiriwat S, Asatryan R, Bozzelli JW. Thermochemical properties for n-propyl, iso-propyl, and tert-butyl nitroalkanes, alkyl nitrites, and their carbon-centered radicals International Journal of Chemical Kinetics. 42: 181-199. DOI: 10.1002/Kin.20479 |
0.459 |
|
| 2010 |
BOZZELLI JW, DEAN AM. ChemInform Abstract: Hydrocarbon Radical Reactions with O2: Comparison of Allyl, Formyl, and Vinyl to Ethyl Cheminform. 24: no-no. DOI: 10.1002/chin.199335111 |
0.401 |
|
| 2010 |
Murua IA, Bozzelli JW. Ambient temperature mercury oxidation thermochemistry and kinetics via chlorine and bromine Aiche Annual Meeting, Conference Proceedings. |
0.349 |
|
| 2010 |
Snitsiriwat S, Da Silva G, Bozzelli JW. Thermochemistry and kinetic modeling for OH addition to propene and O2 association to the activated CH2(OH)C·HCH3 adduct: OH regeneration in atmospheric chemistry, initial modeling for double activation Aiche Annual Meeting, Conference Proceedings. |
0.477 |
|
| 2010 |
Snitsiriwat S, Asatryan R, Bozzelli JW. Thermochemistry and kinetics of the Acetonyl radicals + NO2: A theoretical study Aiche Annual Meeting, Conference Proceedings. |
0.441 |
|
| 2010 |
Auzmendi-Murua I, Bozzelli JW. Kinetic modeling of gas-phase mercury oxidation by halides in combustion effluents: The importance of NOx Aiche Annual Meeting, Conference Proceedings. |
0.341 |
|
| 2009 |
da Silva G, Hamdan MR, Bozzelli JW. Oxidation of the Benzyl Radical: Mechanism, Thermochemistry, and Kinetics for the Reactions of Benzyl Hydroperoxide. Journal of Chemical Theory and Computation. 5: 3185-94. PMID 26602503 DOI: 10.1021/ct900352f |
0.691 |
|
| 2009 |
da Silva G, Bozzelli JW. The C7H5 fulvenallenyl radical as a combustion intermediate: potential new pathways to two- and three-ring PAHs. The Journal of Physical Chemistry. A. 113: 12045-8. PMID 19795829 DOI: 10.1021/Jp907230B |
0.7 |
|
| 2009 |
da Silva G, Moore EE, Bozzelli JW. Decomposition of methylbenzyl radicals in the pyrolysis and oxidation of xylenes. The Journal of Physical Chemistry. A. 113: 10264-78. PMID 19757847 DOI: 10.1021/Jp905722T |
0.731 |
|
| 2009 |
da Silva G, Bozzelli JW. Indene formation from alkylated aromatics: kinetics and products of the fulvenallene + acetylene reaction. The Journal of Physical Chemistry. A. 113: 8971-8. PMID 19603772 DOI: 10.1021/Jp904261E |
0.721 |
|
| 2009 |
da Silva G, Bozzelli JW, Liang L, Farrell JT. Ethanol oxidation: kinetics of the alpha-hydroxyethyl radical + O2 reaction. The Journal of Physical Chemistry. A. 113: 8923-33. PMID 19594149 DOI: 10.1021/jp903210a |
0.612 |
|
| 2009 |
da Silva G, Bozzelli JW, Asatryan R. Hydroxyl radical initiated oxidation of s-triazine: hydrogen abstraction is faster than hydroxyl addition. The Journal of Physical Chemistry. A. 113: 8596-606. PMID 19572687 DOI: 10.1021/Jp904156R |
0.717 |
|
| 2009 |
da Silva G, Bozzelli JW. Benzoxyl radical decomposition kinetics: formation of benzaldehyde + H, phenyl + CH2O, and benzene + HCO. The Journal of Physical Chemistry. A. 113: 6979-86. PMID 19496593 DOI: 10.1021/Jp902458D |
0.722 |
|
| 2009 |
da Silva G, Cole JA, Bozzelli JW. Thermal decomposition of the benzyl radical to fulvenallene (C7H6) + H. The Journal of Physical Chemistry. A. 113: 6111-20. PMID 19408911 DOI: 10.1021/Jp901933X |
0.704 |
|
| 2009 |
Zheng X, Fisher EM, Gouldin FC, Zhu L, Bozzelli JW. Experimental and computational study of diethyl sulfide pyrolysis and mechanism Proceedings of the Combustion Institute. 32: 469-476. DOI: 10.1016/j.proci.2008.06.176 |
0.393 |
|
| 2009 |
Da Silva G, Bozzelli JW. Kinetic modeling of the benzyl + HO2 reaction Proceedings of the Combustion Institute. 32: 287-294. DOI: 10.1016/j.proci.2008.05.040 |
0.464 |
|
| 2009 |
da Silva G, Bozzelli JW. Role of the α-hydroxyethylperoxy radical in the reactions of acetaldehyde and vinyl alcohol with HO2 Chemical Physics Letters. 483: 25-29. DOI: 10.1016/J.Cplett.2009.10.045 |
0.457 |
|
| 2009 |
Asatryan R, Bozzelli JW. Dihydrogen mediated hydrogen transfer reactions Fall Meeting of the Eastern States Section of the Combustion Institute 2009. 257-262. |
0.366 |
|
| 2009 |
Murua IA, Bozzelli JW. Elementary mechanism for gas phase mercury conversion in H2, O2, chloro and bromo C1-hydrocarbon and NOx combustion environments Fall Meeting of the Eastern States Section of the Combustion Institute 2009. 182-203. |
0.423 |
|
| 2009 |
Gunturu A, Bozzelli JW. Abstraction of allylic hydrogen of propene by alkyl radicals. Thermochemistry and kinetic study Fall Meeting of the Eastern States Section of the Combustion Institute 2009. 237-250. |
0.42 |
|
| 2009 |
Snitsiriwat S, Da Silva G, Bozzelli JW. Thermochemistry and kinetic modeling for OH addition to ethylene and propene and subsequent hydroxyethyl radical + O2 reactions in atmospheric chemistry Fall Meeting of the Eastern States Section of the Combustion Institute 2009. 204-211. |
0.438 |
|
| 2009 |
Da Silva G, Bozzelli JW. Decomposition of methylbenzyl radicals in the oxidation and pyrolysis of xylenes Fall Meeting of the Eastern States Section of the Combustion Institute 2009. 221-236. |
0.493 |
|
| 2008 |
El-Nahas AM, Simmie JM, Navarro MV, Bozzelli JW, Black G, Curran HJ. Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach. Physical Chemistry Chemical Physics : Pccp. 10: 7139-49. PMID 19039348 DOI: 10.1039/b810853f |
0.431 |
|
| 2008 |
Asatryan R, Bozzelli JW. Formation of a Criegee intermediate in the low-temperature oxidation of dimethyl sulfoxide. Physical Chemistry Chemical Physics : Pccp. 10: 1769-80. PMID 18350182 DOI: 10.1039/B716179D |
0.543 |
|
| 2008 |
da Silva G, Bozzelli JW. Variational analysis of the phenyl + O2 and phenoxy + O reactions. The Journal of Physical Chemistry. A. 112: 3566-75. PMID 18348555 DOI: 10.1021/Jp7118845 |
0.691 |
|
| 2008 |
Asatryan R, Bozzelli JW, Simmie JM. Thermochemistry of methyl and ethyl nitro, RNO2, and nitrite, RONO, organic compounds. The Journal of Physical Chemistry. A. 112: 3172-85. PMID 18348551 DOI: 10.1021/Jp710960U |
0.469 |
|
| 2008 |
da Silva G, Bozzelli JW. Retro-[3 + 2]-cycloaddition reactions in the decomposition of five-membered nitrogen-containing heterocycles. The Journal of Organic Chemistry. 73: 1343-53. PMID 18197676 DOI: 10.1021/Jo701914Y |
0.712 |
|
| 2008 |
Sebbar N, Bockhorn H, Bozzelli JW. Thermochemical similarities among three reaction systems: Vinyl+O2 - Phenyl+O2 - Dibenzofuranyl+O2 Combustion Science and Technology. 180: 959-974. DOI: 10.1080/00102200801894455 |
0.464 |
|
| 2008 |
Sebbar N, Bockhorn H, Bozzelli J. Thermodynamic properties of the species resulting from the phenyl radical with O2reaction system International Journal of Chemical Kinetics. 40: 583-604. DOI: 10.1002/Kin.20311 |
0.558 |
|
| 2007 |
da Silva G, Bozzelli JW. Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide. The Journal of Physical Chemistry. A. 111: 12026-36. PMID 17983209 DOI: 10.1021/jp075144f |
0.664 |
|
| 2007 |
da Silva G, Chen CC, Bozzelli JW. Toluene combustion: reaction paths, thermochemical properties, and kinetic analysis for the methylphenyl radical + O2 reaction. The Journal of Physical Chemistry. A. 111: 8663-76. PMID 17696501 DOI: 10.1021/Jp068640X |
0.73 |
|
| 2007 |
Silva Gd, Bozzelli JW. Quantum chemical study of the thermal decomposition of o-quinone methide (6-methylene-2,4-cyclohexadien-1-one). The Journal of Physical Chemistry. A. 111: 7987-94. PMID 17645323 DOI: 10.1021/Jp073335C |
0.525 |
|
| 2007 |
Zhu L, Bozzelli JW, Kardos LM. Thermochemical properties, DeltafH degrees (298), S degrees (298), and Cp degrees (T), for n-butyl and n-pentyl hydroperoxides and the alkyl and peroxy radicals, transition states, and kinetics for intramolecular hydrogen shift reactions of the peroxy radicals. The Journal of Physical Chemistry. A. 111: 6361-77. PMID 17585739 DOI: 10.1021/Jp070342S |
0.55 |
|
| 2007 |
Sun H, Bozzelli JW, Law CK. Thermochemical and kinetic analysis on the reactions of O2 with products from OH addition to isobutene, 2-hydroxy-1,1-dimethylethyl, and 2-hydroxy-2-methylpropyl radicals: HO2 formation from oxidation of neopentane, Part II. The Journal of Physical Chemistry. A. 111: 4974-86. PMID 17511431 DOI: 10.1021/Jp070072D |
0.571 |
|
| 2007 |
El-Nahas AM, Navarro MV, Simmie JM, Bozzelli JW, Curran HJ, Dooley S, Metcalfe W. Enthalpies of formation, bond dissociation energies and reaction paths for the decomposition of model biofuels: ethyl propanoate and methyl butanoate. The Journal of Physical Chemistry. A. 111: 3727-39. PMID 17286391 DOI: 10.1021/Jp067413S |
0.417 |
|
| 2007 |
Bozzelli JW, Rajasekaran I. Thermochemistry of oxabicyclo-heptanes, oxabicyclo-heptene: Enthalpy of formation, entropy, heat capacity, and group additivity Journal of Physical and Chemical Reference Data. 36: 663-681. DOI: 10.1063/1.2734558 |
0.318 |
|
| 2007 |
Silva GD, Bozzelli JW. Theoretical study of the oxidation catalyst N-Hydroxyphthalimide (NHPI): Thermochemical properties, internal rotor potential, and gas- And liquid-phase bond dissociation energies Journal of Physical Chemistry C. 111: 5760-5765. DOI: 10.1021/jp068727i |
0.36 |
|
| 2007 |
Asatryan R, Bozzelli JW, Simmie JM. Thermochemistry for enthalpies and reaction paths of nitrous acid isomers International Journal of Chemical Kinetics. 39: 378-398. DOI: 10.1002/kin.20247 |
0.372 |
|
| 2007 |
Zhu L, Bozzelli JW. Reaction paths, kinetics, and thermochemical properties on the thioformyl radical (S=C•H) with O2 reaction 5th Us Combustion Meeting 2007. 3: 1523-1531. |
0.485 |
|
| 2007 |
Asatryan R, Bozzelli JW. Chain branching and termination paths in oxidation of n-alkanes: Comprehensive Complete Basis Set-QB3 study on the association of n-pentyl radical with O2, isomerization and addition of second oxygen molecule Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion",. 99-104. |
0.396 |
|
| 2007 |
Da Silva G, Bozzelli JW. Kinetic modeling of the benzyl + HO2 reaction Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion",. 212-217. |
0.45 |
|
| 2007 |
Bozzelli JW, Asatryan R, Montgomery CJ, Sheng C. Pressure dependent mechanism for H/O/C(1) chemistry 5th Us Combustion Meeting 2007. 6: 3691-3700. |
0.405 |
|
| 2007 |
Rutz L, Da Silva G, Bozzelli JW, Bockhorn H. Secondary vinylic radicals in 1,3-butadiene systems and their reactions with O2: A theoretical study of thermochemical properties, reaction paths, and kinetics 5th Us Combustion Meeting 2007. 2: 1110-1121. |
0.465 |
|
| 2007 |
Da Silva G, Bozzelli JW, Liang L, Farrell JT. Thermochemistry and kinetics of the alpha- and betahydroxyethyl radical + O2 reactions in ethanol combustion 5th Us Combustion Meeting 2007. 3: 1378-1392. |
0.404 |
|
| 2007 |
Da Silva G, Liang L, Bozzelli JW, Farrell JT. Thermochemistry and kinetics of the α-hydroxyethyl radical + O2 reaction in ethanol combustion Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion",. 114-128. |
0.385 |
|
| 2006 |
da Silva G, Moore EE, Bozzelli JW. Quantum chemical study of the structure and thermochemistry of the five-membered nitrogen-containing heterocycles and their anions and radicals. The Journal of Physical Chemistry. A. 110: 13979-88. PMID 17181359 DOI: 10.1021/jp065150w |
0.603 |
|
| 2006 |
El-Nahas AM, Bozzelli JW, Simmie JM, Navarro MV, Black G, Curran HJ. Thermochemistry of acetonyl and related radicals. The Journal of Physical Chemistry. A. 110: 13618-23. PMID 17165890 DOI: 10.1021/jp065003y |
0.379 |
|
| 2006 |
da Silva G, Bozzelli JW. Enthalpies of formation, bond dissociation energies, and molecular structures of the n-aldehydes (acetaldehyde, propanal, butanal, pentanal, hexanal, and heptanal) and their radicals. The Journal of Physical Chemistry. A. 110: 13058-67. PMID 17134166 DOI: 10.1021/Jp063772B |
0.733 |
|
| 2006 |
da Silva G, Kim CH, Bozzelli JW. Thermodynamic properties (enthalpy, bond energy, entropy, and heat capacity) and internal rotor potentials of vinyl alcohol, methyl vinyl ether, and their corresponding radicals. The Journal of Physical Chemistry. A. 110: 7925-34. PMID 16789782 DOI: 10.1021/jp0602878 |
0.651 |
|
| 2006 |
Zhu L, Bozzelli JW. Kinetics of the multichannel reaction of methanethiyl radical (CH3S*) with 3O2. The Journal of Physical Chemistry. A. 110: 6923-37. PMID 16722707 DOI: 10.1021/Jp056209M |
0.509 |
|
| 2006 |
da Silva G, Bozzelli JW, Sebbar N, Bockhorn H. Thermodynamic and ab initio analysis of the controversial enthalpy of formation of formaldehyde. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1119-26. PMID 16596698 DOI: 10.1002/Cphc.200500667 |
0.691 |
|
| 2006 |
da Silva G, Chen CC, Bozzelli JW. Bond dissociation energy of the phenol O{single bond}H bond from ab initio calculations Chemical Physics Letters. 424: 42-45. DOI: 10.1016/J.Cplett.2006.04.022 |
0.45 |
|
| 2006 |
Bozzelli JW, Rajasekaran I, Hur J. Thermochemistry of oxabicycloheptenes: Enthalpy of formation, entropy and heat capacity Journal of Physical Organic Chemistry. 19: 93-103. DOI: 10.1002/Poc.1001 |
0.465 |
|
| 2005 |
Sebbarand N, Bockhorn H, Bozzelli JW. Thermochemical properties, rotation barriers, and group additivity for unsaturated oxygenated hydrocarbons and radicals resulting from reaction of vinyl and phenyl radical systems with O2. The Journal of Physical Chemistry. A. 109: 2233-53. PMID 16838995 DOI: 10.1021/Jp046285+ |
0.526 |
|
| 2005 |
Zhu L, Bozzelli JW. The multi-channel reaction of CH3S+3O2: Thermochemistry and kinetic barriers Journal of Molecular Structure: Theochem. 728: 147-157. DOI: 10.1016/J.Theochem.2005.05.002 |
0.486 |
|
| 2005 |
Lee J, Bozzelli JW. Thermochemical and kinetic analysis of the allyl radical with O2 reaction system Proceedings of the Combustion Institute. 30: 1015-1021. DOI: 10.1016/j.proci.2004.08.092 |
0.498 |
|
| 2005 |
Sebbar N, Bozzelli JW, Bockhorn H. Enthalpy of formation and bond energies on unsaturated oxygenated hydrocarbons using G3MP2B3 calculation methods International Journal of Chemical Kinetics. 37: 633-648. DOI: 10.1002/Kin.20086 |
0.474 |
|
| 2005 |
Zhu L, Pope CJ, Kardos LM, Bozzelli JW. Thermochemical properties, ΔfH°(298), S°(298), and Cp °(T), for n-butyl and n-pentyl hydroperoxides, the alkyl and peroxy radicals, transition states and kinetics for intramolecular hydrogen shift reactions to the peroxy radicals Fall Technical Meeting of the Western States Section of the Combustion Institute 2005, Wss/Ci 2005 Fall Meeting. 1: 700-747. |
0.449 |
|
| 2004 |
Chen CC, Bozzelli JW, Farrell JT. Thermochemical properties, pathway, and kinetic analysis on the reactions of benzene with OH: An elementary reaction mechanism Journal of Physical Chemistry A. 108: 4632-4652. DOI: 10.1021/Jp0312823 |
0.514 |
|
| 2004 |
Sebbar N, Bozzelli JW, Bockhorn H. Thermochemical properties, rotation barriers, bond energies, and group additivity for Vinyl, Phenyl, Ethynyl, and Allyl peroxides Journal of Physical Chemistry A. 108: 8353-8366. DOI: 10.1021/jp031067m |
0.315 |
|
| 2004 |
Sun H, Bozzelli JW. Thermochemical and Kinetic Analysis on the Reactions of Neopentyl and Hydroperoxy-Neopentyl Radicals with Oxygen: Part I. OH and Initial Stable HC Product Formation Journal of Physical Chemistry A. 108: 1694-1711. DOI: 10.1021/Jp030667I |
0.49 |
|
| 2004 |
Miller TA, Wooldridge MS, Bozzelli JW. Computational modeling of the SiH3 + O2 reaction and silane combustion Combustion and Flame. 137: 73-92. DOI: 10.1016/J.Combustflame.2003.12.012 |
0.446 |
|
| 2004 |
Androulakis IP, Grenda JM, Bozzelli JW. Time-integrated pointers for enabling the analysis of detailed reaction mechanisms Aiche Journal. 50: 2956-2970. DOI: 10.1002/Aic.10263 |
0.415 |
|
| 2004 |
Lee J, Bozzelli JW. Thermochemical and kinetic analysis of the allyl radical with O2 reaction system Acs Division of Fuel Chemistry, Preprints. 49. |
0.449 |
|
| 2004 |
Rutz L, Bockhorn H, Bozzelli JW. Methyl radical and shift reactions with aliphatic and aromatic hydrocarbons: Thermochemical properties, reaction paths and kinetic parameters Acs Division of Fuel Chemistry, Preprints. 49. |
0.414 |
|
| 2004 |
Sun H, Bozzelli JW. Thermochemical and kinetic analysis of aromatic xylenes oxidation Acs National Meeting Book of Abstracts. 228. |
0.455 |
|
| 2004 |
Chen Cc, Bozzelli JW. Thermochemistry, kinetics, and kinetic modeling on atmospheric reactions of the benzene-OH-adduct with O2 Acs National Meeting Book of Abstracts. 228. |
0.455 |
|
| 2004 |
Rutz LK, Bockhorn H, Bozzelli JW. Methyl radical substitution and shift reactions with aliphatic and aromatic hydrocarbons International Symposium On Combustion, Abstracts of Works-in-Progress Posters. 23. |
0.438 |
|
| 2003 |
Procaccini C, Bozzelli JW, Longwell JP, Sarofim AF, Smith KA. Formation of chlorinated aromatics by reactions of Cl*, Cl2, and HCl with benzene in the cool-down zone of a combustor. Environmental Science & Technology. 37: 1684-9. PMID 12731854 DOI: 10.1021/Es011432S |
0.459 |
|
| 2003 |
Sebbar N, Bockhorn H, Bozzelli JW. Thermodynamic properties (S298, Cp(T), internal rotations and) group additivity parameters) in vinyl and phenyl hydroperoxides Physical Chemistry Chemical Physics. 5: 300-307. DOI: 10.1039/B207030H |
0.432 |
|
| 2003 |
Chen CC, Lay TH, Bozzelli JW. Structure, intramolecular rotation barrier, and thermochemical properties of hydroxycyclohexadienyl radical Journal of Physical Chemistry A. 107: 6451-6456. DOI: 10.1021/Jp030298Q |
0.45 |
|
| 2003 |
Lee J, Bozzelli JW. Thermochemical and kinetic analysis of the formyl methyl radical + O2 reaction system Journal of Physical Chemistry A. 107: 3778-3791. DOI: 10.1021/Jp030001O |
0.567 |
|
| 2003 |
Sun H, Bozzelli JW. Structures, rotational barriers, and thermochemical properties of β-chlorinated ethyl hydroperoxides Journal of Physical Chemistry A. 107: 1018-1024. DOI: 10.1021/Jp022298G |
0.393 |
|
| 2003 |
Chen CC, Bozzelli JW. Structures, intramolecular rotation barriers, and thermochemical properties of methyl ethyl, methyl isopropyl, and methyl tert-butyl ethers and the corresponding radicals Journal of Physical Chemistry A. 107: 4531-4546. DOI: 10.1021/Jp022131N |
0.465 |
|
| 2003 |
Zhu L, Bozzelli JW. Kinetics and thermochemistry for the gas-phase keto-enol tautomerism of phenol ↔ 2,4-cyclohexadienone Journal of Physical Chemistry A. 107: 3696-3703. DOI: 10.1021/Jp0212545 |
0.492 |
|
| 2003 |
Ing WC, Sheng CY, Bozzelli JW. Development of a detailed high-pressure reaction model for methane/methanol mixtures under pyrolytic and oxidative conditions and comparison with experimental data Fuel Processing Technology. 83: 111-145. DOI: 10.1016/S0378-3820(03)00062-6 |
0.466 |
|
| 2003 |
Li ZHU, Bozzelli JW. Kinetics and Mechanism for the Thermal Chlorination of Chloroform in the Gas Phase: Inclusion of HCl Elimination from CHCl 3 International Journal of Chemical Kinetics. 35: 647-660. DOI: 10.1002/Kin.10159 |
0.483 |
|
| 2003 |
Lee J, Bozzelli JW. Reaction of H + ketene to formyl methyl and acetyl radicals and reverse dissociations International Journal of Chemical Kinetics. 35: 20-44. DOI: 10.1002/Kin.10103 |
0.52 |
|
| 2002 |
Chern HT, Bozzelli JW. Comment on "Formation of dioxins during the combustion of newspapers in the presence of sodium chloride and poly(vinyl chloride)". Environmental Science & Technology. 36: 2107; author reply 2. PMID 12027001 DOI: 10.1021/Es025516S |
0.756 |
|
| 2002 |
Sebbar N, Bockhorn H, Bozzelli JW. Structures, thermochemical properties (enthalpy, entropy and heat capacity), rotation barriers, and peroxide bond energies of vinyl, allyl, ethynyl and phenyl hydroperoxides Physical Chemistry Chemical Physics. 4: 3691-3703. DOI: 10.1039/B111303H |
0.46 |
|
| 2002 |
Sheng CY, Bozzelli JW, Dean AM, Chang AY. Detailed kinetics and thermochemistry of C2H5 O2: Reaction kinetics of the chemically-activated and stabilized CH3CH2OO. adduct Journal of Physical Chemistry A. 106: 7276-7293. DOI: 10.1021/Jp014540+ |
0.465 |
|
| 2002 |
Lee J, Chen CJ, Bozzelli JW. Thermochemical and kinetic analysis of the acetyl radical (CH3C.O) + O2 reaction system Journal of Physical Chemistry A. 106: 7155-7170. DOI: 10.1021/Jp014443G |
0.641 |
|
| 2002 |
Sun H, Bozzelli JW. Structures, rotational barriers, thermochemical properties, and additivity groups for 2-propanol, 2-chloro-2-propanol and the corresponding alkoxy and hydroxyalkyl radicals Journal of Physical Chemistry A. 106: 3947-3956. DOI: 10.1021/Jp014442O |
0.467 |
|
| 2002 |
Bozzelli JW, Sheng C. Thermochemistry, reaction paths, and kinetics on the hydroperoxy-ethyl radical reaction with O2: New chain branching reactions in hydrocarbon oxidation Journal of Physical Chemistry A. 106: 1113-1121. DOI: 10.1021/jp013604d |
0.495 |
|
| 2002 |
Zhu L, Bozzelli JW. Structures, rotational barriers, and thermochemical properties of chlorinated aldehydes and the corresponding acetyl (CC.=O) and formyl methyl radicals (C.C=O) and additivity groups Journal of Physical Chemistry A. 106: 345-355. DOI: 10.1021/Jp0131424 |
0.436 |
|
| 2002 |
Park BI, Bozzelli JW, Booty MR. Pyrolysis and oxidation of cellulose in a continuous-feed and -flow reactor: Effects of NaCl Industrial and Engineering Chemistry Research. 41: 3526-3539. DOI: 10.1021/Ie011036I |
0.634 |
|
| 2002 |
Zhu L, Bozzelli JW. Thermodynamic properties of chloroacetylene, dichloroacetylene, ethynyl radical, and chloroethynyl radical Chemical Physics Letters. 362: 445-452. DOI: 10.1016/S0009-2614(02)01037-0 |
0.377 |
|
| 2002 |
Zhu L, Bozzelli JW. Cl2 molecular elimination reaction from 1,2-dichloroethane Chemical Physics Letters. 357: 65-72. DOI: 10.1016/S0009-2614(02)00442-6 |
0.452 |
|
| 2002 |
Bozzelli JW, Chen CJ. Kinetic and thermodynamic pathway analysis and elementary reaction mechanism for atmospheric reactions of benzene and toluene Acs Division of Environmental Chemistry, Preprints. 42: 668-673. |
0.432 |
|
| 2002 |
Rutz L, Bockhorn H, Bozzelli JW. Thermodynamic properties of unsaturated and PAH's: Molecules, radicals and transition states important to soot formation International Symposium On Combustion Abstracts of Works-in-Progress Posters. 33. |
0.399 |
|
| 2002 |
Bozzelli JW, Chen CJ, Sheng C, Dean AM. Thermochemistry and Kinetics for Alkyl + O2 Reactions in Hydrocarbon Oxidation Acs Division of Fuel Chemistry, Preprints. 47: 219-222. |
0.441 |
|
| 2001 |
Sun H, Bozzelli JW. Structures, intramolecular rotation barriers, and thermochemical properties: Ethanol, a-monoethanols, dichloroethanols, and corresponding radicals derived from h atom loss Journal of Physical Chemistry A. 105: 9543-9552. DOI: 10.1021/Jp011949Q |
0.452 |
|
| 2001 |
Hongyan S, Bozzelli JW. Structures, intramolecular rotation barriers, and thermochemical properties of radicals derived from h atom loss in mono-, di-, and trichloromethanol and parent chloromethanols Journal of Physical Chemistry A. 105: 4504-4516. DOI: 10.1021/Jp003877T |
0.46 |
|
| 2001 |
Bozzelli JW, Jung D. Theoretical investigation on stability of the C·H2OCl radical Journal of Physical Chemistry A. 105: 3941-3946. DOI: 10.1021/Jp003401+ |
0.475 |
|
| 2001 |
Jung D, Bozzelli JW. Structure, Torsional Potentials, and Thermodynamic Properties ΔH°f298, S°298, andCp(T) of Chloro-Dimethyl Ethers: CH2ClOCH3, CHCl2OCH3, and CCl3OCH3. Density Functional and ab Initio Calculations The Journal of Physical Chemistry A. 105: 5420-5430. DOI: 10.1021/Jp0029562 |
0.422 |
|
| 2001 |
Jung D, Bozzelli JW. Structure, torsional potentials, and thermodynamic properties ΔHof298, So298, and Cp(T) of chloro-dimethyl ethers: CH2ClOCH3, CHCl2OCH3, and CCl3OCH3. Density functional and ab initio calculations Journal of Physical Chemistry A. 105: 5420-5430. |
0.373 |
|
| 2000 |
Chen CJ, Bozzelli JW. Kinetic analysis for HO2 addition to ethylene, propene, and isobutene, and thermochemical parameters of alkyl hydroperoxides and hydroperoxide alkyl radicals Journal of Physical Chemistry A. 104: 4997-5012. DOI: 10.1021/Jp993111X |
0.623 |
|
| 2000 |
Zhu L, Chen CJ, Bozzelli JW. Structures, rotational barriers, and thermodynamic properties of C2 vinyl and chlorovinyl alcohols and additivity groups Journal of Physical Chemistry A. 104: 9197-9206. DOI: 10.1021/Jp001531C |
0.438 |
|
| 2000 |
Jung D, Chen CJ, Bozzelli JW. Structures, rotation barrier, and thermodynamic properties ΔH°f 298, S°298, and CP(T) of chloromethyl hypochlorites CH3OCl, CH2ClOCl, CHCl2OCl, and CCl3OCl Journal of Physical Chemistry A. 104: 9581-9590. DOI: 10.1021/Jp001469J |
0.456 |
|
| 2000 |
Hongyan S, Chen CJ, Bozzelli JW. Structures, intramolecular rotation barriers, and thermodynamic properties (enthalpies, entropies and heat capacities) of chlorinated methyl hydroperoxides (CH2ClOOH, CHCl2OOH, and CCl3OOH) Journal of Physical Chemistry A. 104: 8270-8282. DOI: 10.1021/Jp0013917 |
0.471 |
|
| 2000 |
Dinaro JL, Howard JB, Green WH, Tester JW, Bozzelli JW. Elementary reaction mechanism for benzene oxidation in supercritical water Journal of Physical Chemistry A. 104: 10576-10586. DOI: 10.1021/Jp001390E |
0.479 |
|
| 2000 |
Chen CJ, Bozzelli JW. Thermochemical property, pathway and kinetic analysis on the reactions of allylic isobutenyl radical with O2: An elementary reaction mechanism for isobutene oxidation Journal of Physical Chemistry A. 104: 9715-9732. DOI: 10.1021/Jp001060U |
0.615 |
|
| 2000 |
Procaccini C, Bozzelli JW, Longwell JP, Smith KA, Sarofim AF. Presence of chlorine radicals and formation of molecular chlorine in the post-flame region of chlorocarbon combustion Environmental Science and Technology. 34: 4565-4570. DOI: 10.1021/Es001051Z |
0.474 |
|
| 2000 |
Bozzelli JW. REACT for Windows: Chemical Kinetics Emulation and Application (Manka, Michael) Journal of Chemical Education. 77: 165. DOI: 10.1021/Ed077P165.2 |
0.365 |
|
| 2000 |
Lee J, Bozzelli JW, Sawerysyn JP. ab initio calculations and thermochemical analysis on C1 atom abstractions of chlorine from chlorocarbons and the reverse alkyl abstractions: Cl2 + R� ? Cl� + RCl International Journal of Chemical Kinetics. 32: 548-565. DOI: 10.1002/1097-4601(2000)32:9<548::Aid-Kin5>3.0.Co;2-P |
0.402 |
|
| 2000 |
Lee J, Bozzelli JW, Sawerysyn JP. Ab initio calculations and thermochemical analysis on Cl atom abstractions of chlorine from chlorocarbons and the reverse alkyl abstractions: Cl2+R·↔Cl·+RCl International Journal of Chemical Kinetics. 32: 548-565. DOI: 10.1002/1097-4601(2000)32:9<548::AID-KIN5>3.0.CO;2-P |
0.329 |
|
| 2000 |
Sheng C, Bozzelli JW. ab initio molecular orbital and density functional analysis of acetylene+O2 reactions with CHEMKIN evaluation International Journal of Chemical Kinetics. 32: 623-641. DOI: 10.1002/1097-4601(2000)32:10<623::Aid-Kin4>3.0.Co;2-8 |
0.487 |
|
| 2000 |
Yamada T, Bozzelli JW, Lay TH. Comparisons of CBS-q and G2 calculations on thermodynamic properties, transition states, and kinetics of dimethyl-ether+O2 reaction system International Journal of Chemical Kinetics. 32: 435-452. DOI: 10.1002/(Sici)1097-4601(2000)32:7<435::Aid-Kin6>3.0.Co;2-4 |
0.516 |
|
| 2000 |
Chang AY, Bozzelli JW, Dean AM. Kinetic analysis of complex chemical activation and unimolecular dissociation reactions using QRRK theory and the modified strong collision approximation Zeitschrift Fur Physikalische Chemie. 214: 1533-1568. |
0.337 |
|
| 1999 |
Yamada T, Bozzelli JW. Thermodynamic Properties ΔHf°298,S°298, andCp(T) for 2-Fluoro-2-Methylpropane, ΔHf°298of Fluorinated Ethanes, and Group Additivity for Fluoroalkanes The Journal of Physical Chemistry A. 103: 7373-7379. DOI: 10.1021/Jp9919516 |
0.437 |
|
| 1999 |
Chen C, Bozzelli JW. Analysis of Tertiary Butyl Radical + O2, Isobutene + HO2, Isobutene + OH, and Isobutene−OH Adducts + O2: A Detailed Tertiary Butyl Oxidation Mechanism The Journal of Physical Chemistry A. 103: 9731-9769. DOI: 10.1021/Jp991227N |
0.579 |
|
| 1999 |
Zhu L, Bozzelli JW, Ho W. Reaction of OH Radical with C2H3Cl: Rate Constant and Reaction Pathway Analysis The Journal of Physical Chemistry A. 103: 7800-7810. DOI: 10.1021/jp9904015 |
0.372 |
|
| 1999 |
Yamada T, Bozzelli JW, Berry RJ. Thermodynamic Properties (ΔHf(298),S(298), andCp(T) (300 ≤T≤ 1500)) of Fluorinated Propanes The Journal of Physical Chemistry A. 103: 5602-5610. DOI: 10.1021/Jp984294A |
0.352 |
|
| 1999 |
Park BI, Bozzelli JW, Booty MR, Bernhard MJ, Mesuere K, Pettigrew CA, Shi JC, Simonich SL. Polymer pyrolysis and oxidation studies in a continuous feed and flow reactor: Cellulose and polystyrene Environmental Science and Technology. 33: 2584-2592. DOI: 10.1021/Es980796Q |
0.573 |
|
| 1999 |
Chen CJ, Bozzelli JW. Analysis of Tertiary Butyl Radical + O2, Isobutene + HO2, Isobutene + OH, and Isobutene-OH Adducts + O2: A Detailed Tertiary Butyl Oxidation Mechanism Journal of Physical Chemistry A. 103: 9731-9769. |
0.471 |
|
| 1999 |
Zhu L, Bozzelli JW, Ho WP. Reaction of OH Radical with C2H3Cl: Rate Constant and Reaction Pathway Analysis Journal of Physical Chemistry A. 103: 7800-7810. |
0.384 |
|
| 1999 |
Bozzelli JW. Kinetic and thermodynamic analysis on oh addition to ethylene: Adduct formation, isomerization, and isomer dissociations Journal of Physical Chemistry A. 103: 7646-7655. |
0.436 |
|
| 1998 |
Yamada T, Lay TH, Bozzelli JW. Ab InitioCalculations and Internal Rotor: Contribution for Thermodynamic PropertiesS°298andCp(T)'s (300 The Journal of Physical Chemistry A. 102: 7286-7293. DOI: 10.1021/Jp980951N |
0.306 |
|
| 1998 |
Chen CJ, Wong D, Bozzelli JW. Standard chemical thermodynamic properties of multichloro alkanes and alkenes: A modified group additivity scheme Journal of Physical Chemistry A. 102: 4551-4558. DOI: 10.1021/Jp980447I |
0.486 |
|
| 1998 |
Zhong X, Bozzelli JW. Thermochemical and Kinetic Analysis of the H, OH, HO2, O, and O2Association Reactions with Cyclopentadienyl Radical The Journal of Physical Chemistry A. 102: 3537-3555. DOI: 10.1021/jp9804446 |
0.405 |
|
| 1998 |
Zhu L, Bozzelli JW, Lay TH. Comparison of AM1 and PM3 in MOPAC6 with Literature for the Thermodynamic Parameters of C1and C2Chlorocarbons Industrial & Engineering Chemistry Research. 37: 3497-3507. DOI: 10.1021/Ie980126T |
0.332 |
|
| 1998 |
Yamada T, Bozzelli JW, Lay T. Thermodynamic and kinetic analysis using AB initio calculations on dimethyl-ether radical+O2 reaction system Symposium (International) On Combustion. 27: 201-209. DOI: 10.1016/S0082-0784(98)80406-2 |
0.429 |
|
| 1998 |
Zhong X, Bozzelli JW. Thermochemical and kinetic analysis of the H, OH, HO2, O, and O2 association reactions with cyclopentadienyl radical Journal of Physical Chemistry A. 102: 3537-3555. |
0.489 |
|
| 1997 |
Krasnoperov LN, Krishtopa LG, Bozzelli JW. Study of Volatile Organic Compounds Destruction by Dielectric Barrier Corona Discharge Journal of Advanced Oxidation Technologies. 2. DOI: 10.1515/Jaots-1997-0108 |
0.369 |
|
| 1997 |
Lay TH, Yamada T, Tsai PL, Bozzelli JW. Thermodynamic parameters and group additivity ring corrections for three- to six-membered oxygen heterocyclic hydrocarbons Journal of Physical Chemistry A. 101: 2471-2477. DOI: 10.1021/Jp9629497 |
0.408 |
|
| 1997 |
Lay TH, Bozzelli JW. Enthalpies of formation of cyclic alkyl peroxides: Dioxirane, 1,2-dioxetane, 1,2-dioxolane, and 1,2-dioxane Chemical Physics Letters. 268: 175-179. DOI: 10.1016/S0009-2614(97)00168-1 |
0.454 |
|
| 1997 |
Bozzelli JW, Chang AY, Dean AM. Molecular density of states from estimated vapor phase heat capacities International Journal of Chemical Kinetics. 29: 161-170. DOI: 10.1002/(Sici)1097-4601(1997)29:3<161::Aid-Kin2>3.0.Co;2-S |
0.326 |
|
| 1997 |
Zhong X, Bozzelli JW. Thermochemical and kinetic analysis on the addition reactions of H, O, OH, and HO2 with 1,3 cyclopentadiene International Journal of Chemical Kinetics. 29: 893-913. DOI: 10.1002/(Sici)1097-4601(1997)29:12<893::Aid-Kin2>3.0.Co;2-H |
0.513 |
|
| 1997 |
Lay TH, Bozzelli JW. Enthalpies of formation and group additivity of alkyl peroxides and trioxides Journal of Physical Chemistry A. 101: 9505-9510. |
0.415 |
|
| 1997 |
Zhong X, Bozzelli JW. Thermochemical and kinetic analysis on the addition reactions of H, O, OH, and HO2 with 1,3 cyclopentadiene International Journal of Chemical Kinetics. 29: 893-913. |
0.43 |
|
| 1996 |
Lay TH, Krasnoperov LN, Venanzi CA, Bozzelli JW, Shokhirev NV. Ab InitioStudy of α-Chlorinated Ethyl Hydroperoxides CH3CH2OOH, CH3CHClOOH, and CH3CCl2OOH: Conformational Analysis, Internal Rotation Barriers, Vibrational Frequencies, and Thermodynamic Properties The Journal of Physical Chemistry. 100: 8240-8249. DOI: 10.1021/Jp952976H |
0.351 |
|
| 1996 |
Lay TH, Bozzelli JW, Seinfeld JH. Atmospheric Photochemical Oxidation of Benzene: Benzene + OH and the Benzene−OH Adduct (Hydroxyl-2,4-cyclohexadienyl) + O2 The Journal of Physical Chemistry. 100: 6543-6554. DOI: 10.1021/Jp951726Y |
0.463 |
|
| 1996 |
Glarborg P, Kubel D, Dam-Johansen K, Chiang HM, Bozzelli JW. Impact of SO2 and NO on CO oxidation under post-flame conditions International Journal of Chemical Kinetics. 28: 773-790. |
0.352 |
|
| 1996 |
Lay TH, Bozzelli JW, Seinfeld JH. Atmospheric photochemical oxidation of benzene: Benzene + OH and the benzene-OH adduct (hydroxyl-2,4-cyclohexadienyl) + O2 Journal of Physical Chemistry. 100: 6543-6554. |
0.342 |
|
| 1995 |
Booty MR, Bozzelli JW, Ho W, Magee RS. Simulation of a Three-Stage Chlorocarbon Incinerator through the Use of a Detailed Reaction Mechanism: Chlorine to Hydrogen Mole Ratios below 0.15. Environmental Science & Technology. 29: 3059-63. PMID 22148216 DOI: 10.1021/Es00012A025 |
0.362 |
|
| 1995 |
Ho W, Booty MR, Magee RS, Bozzelli JW. Analysis and Optimization of Chlorocarbon Incineration through Use of a Detailed Reaction Mechanism Industrial & Engineering Chemistry Research. 34: 4185-4192. DOI: 10.1021/Ie00039A006 |
0.422 |
|
| 1995 |
Bozzelli JW, Dean AM. O + NNH: A possible new route for NOX formation in flames International Journal of Chemical Kinetics. 27: 1097-1109. DOI: 10.1002/Kin.550271107 |
0.417 |
|
| 1994 |
WU YG, BOZZELLI JW. Mass Transfer Studies Related to Thermal Adsorption-Desorption of Benzene and Chlorobenzene on Soil Matrices Hazardous Waste and Hazardous Materials. 11: 227-236. DOI: 10.1089/Hwm.1994.11.227 |
0.308 |
|
| 1994 |
RITTER ER, BOZZELLI JW. Pathways to Chlorinated Dibenzodioxins and Dibenzofurans from Partial Oxidation of Chlorinated Aromatics by OH Radical: Thermodynamic and Kinetic Insights Combustion Science and Technology. 101: 153-169. DOI: 10.1080/00102209408951870 |
0.511 |
|
| 1994 |
TAVAKOLI J, CHIANG HM, BOZZELLI JW. Thermal Reactions of Methylene Chloride in Methane/Argon Mixtures Combustion Science and Technology. 101: 135-152. DOI: 10.1080/00102209408951869 |
0.317 |
|
| 1994 |
Bozzelli JW, Pitz WJ. The reaction of hydroperoxy-propyl radicals with molecular oxygen Symposium (International) On Combustion. 25: 783-791. DOI: 10.1016/S0082-0784(06)80711-3 |
0.327 |
|
| 1994 |
Thomson MJ, Lucas D, Koshland CP, Sawyer RF, Wu YP, Bozzelli JW. An experimental and numerical study of the high-temperature oxidation of 1,1,1-C2H3Cl3 Combustion and Flame. 98: 155-169. DOI: 10.1016/0010-2180(94)90205-4 |
0.499 |
|
| 1993 |
WU YG, BOZZELLI JW. Pyrolysis and Oxidation of 1,1,1-Trichloroethane in Methane/Oxygen/Argon Hazardous Waste and Hazardous Materials. 10: 381-395. DOI: 10.1089/Hwm.1993.10.381 |
0.376 |
|
| 1993 |
Bozzelli JW, Dean AM. Hydrocarbon radical reactions with oxygen: comparison of allyl, formyl, and vinyl to ethyl The Journal of Physical Chemistry. 97: 4427-4441. DOI: 10.1021/J100119A030 |
0.378 |
|
| 1992 |
BOZZELLI JW, CHEN Y, CHUANG SS. CATALYTIC HYDRODECHLORINATION OF 1,2-DICHLOROETHANE AND TRICHLOROETHYLENE OVER Rh/Si0 2 CATALYSTS Chemical Engineering Communications. 115: 1-11. DOI: 10.1080/00986449208936024 |
0.373 |
|
| 1992 |
Won YS, Bozzelli JW. Chloroform Pyrolysis: Experiment and Detailed Reaction Model Combustion Science and Technology. 85: 345-373. DOI: 10.1080/00102209208947177 |
0.451 |
|
| 1992 |
BROUWER J, LONGWELL JP, SAROFI AF, BARAT RB, BOZZELLI JW. Chlorocarbon-lnduced Incomplete Combustion In A Jet-Stirred Reactor Combustion Science and Technology. 85: 87-100. DOI: 10.1080/00102209208947161 |
0.361 |
|
| 1992 |
HO W, YU Q, BOZZELLI JW. Kinetic Study on Pyrolysis and Oxidation of CH3Cl in Ar/H2/O2Mixtures Combustion Science and Technology. 85: 23-63. DOI: 10.1080/00102209208947158 |
0.505 |
|
| 1992 |
Barat RB, Bozzelli JW. Kinetic and product distribution analysis of the reaction of atomic hydrogen with vinyl chloride The Journal of Physical Chemistry. 96: 2494-2501. DOI: 10.1021/J100185A021 |
0.484 |
|
| 1992 |
Ho W, Barat RB, Bozzelli JW. Thermal reactions of CH2Cl2 in H2/O2 mixtures: Implications for chlorine inhibition of CO conversion to CO2 Combustion and Flame. 88: 265-295. DOI: 10.1016/0010-2180(92)90035-N |
0.536 |
|
| 1991 |
DEAN AM, BOZZELLI JW, RITTER ER. CHEMACT: A Computer Code to Estimate Rate Constants for Chemically-Activated Reactions Combustion Science and Technology. 80: 63-85. DOI: 10.1080/00102209108951777 |
0.357 |
|
| 1991 |
Bozzelli JW, Wu YG, Ritter ER. Thermodynamic insights on pathways to formation of chlorinated dioxins and dibenzofurans Chemosphere. 23: 1221-1232. DOI: 10.1016/0045-6535(91)90147-6 |
0.462 |
|
| 1990 |
RITTER ER, BOZZELLI JW. Reactions of Chlorinated Benzenes in H2 and in H2/O2Mixtures: Thermodynamic Implications on Pathways to Dioxin Combustion Science and Technology. 74: 117-135. DOI: 10.1080/00102209008951684 |
0.502 |
|
| 1990 |
Bozzelli JW, Dean AM. Chemical activation analysis of the reaction of ethyl radical with oxygen The Journal of Physical Chemistry. 94: 3313-3317. DOI: 10.1021/J100371A021 |
0.336 |
|
| 1990 |
Ritter ER, Bozzelli JW, Dean AM. Kinetic study on thermal decomposition of chlorobenzene diluted in hydrogen The Journal of Physical Chemistry. 94: 2493-2504. DOI: 10.1021/J100369A052 |
0.335 |
|
| 1989 |
Bozzelli JW, Dean AM. Energized complex quantum Rice-Ramsperger-Kassel analysis on reactions of amidogen with hydroperoxo, oxygen and oxygen atoms The Journal of Physical Chemistry. 93: 1058-1065. DOI: 10.1021/J100340A009 |
0.423 |
|
| 1989 |
Barat RB, Bozzelli JW. Reaction of chlorocarbons to hydrochloric acid and hydrocarbons in a hydrogen-rich microwave induced plasma reactor Environmental Science & Technology. 23: 666-671. DOI: 10.1021/Es00064A004 |
0.335 |
|
| 1988 |
Bozzelli JW, Barat RB. Reactions of water vapor or molecular hydrogen with trichloroethylene in a microwave plasma reactor Plasma Chemistry and Plasma Processing. 8: 293-314. DOI: 10.1007/Bf01020408 |
0.416 |
|
| 1987 |
Chang S, Bozzelli JW. Kinetic parameters for coupled bulk and wall reactions in a tubular flow reactor Aiche Journal. 33: 1207-1211. DOI: 10.1002/Aic.690330715 |
0.318 |
|
| 1982 |
Berquist BM, Bozzelli JW, Dzelzkalns LS, Piper LG, Kaufman F. Vibrational relaxation of highly excited diatomics. I. Method, analysis, and application to HCl(v≤7)+CO2 and N2O The Journal of Chemical Physics. 76: 2972-2983. DOI: 10.1063/1.443391 |
0.557 |
|
| 1973 |
Bozzelli JW, Kolb CE, Kaufman M. Reaction between atomic fluorine and CF3Br: Evidence for a pseudotrihalogen radical intermediate The Journal of Chemical Physics. 59: 3669-3675. DOI: 10.1063/1.1680535 |
0.339 |
|
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