University of MichiganAnn Arbor, MI 48109-2143

Climate and Space Sciences and Engineering

MultiWell Program Suite

J. R. Barker, T. L. Nguyen, J. F. Stanton, C. Aieta, M. Ceotto, F. Gabas, T. J. D. Kumar, C. G. L. Li, L. L. Lohr, A. Maranzana, N. F. Ortiz, J. M. Preses, J. M. Simmie, J. A. Sonk, and P. J. Stimac


Papers Citing

(from ISI Web of Science, 12 January 2017)

2016

C. W. Zhou, J. M. Simmie, W. J. Pitz and H. J. Curran, Toward the Development of a Fundamentally Based Chemical Model for Cyclopentanone: High-Pressure-Limit Rate Constants for H Atom Abstraction and Fuel Radical Decomposition, J. Phys. Chem. A 120, 7037-7044 (2016).

H. B. Zhang, D. Y. Hou, C. K. Law and X. Q. You, Role of Carbon-Addition and Hydrogen-Migration Reactions in Soot Surface Growth, J. Phys. Chem. A 120, 683-689 (2016).

Q. Yu, H. B. Xie and J. W. Chen, Atmospheric chemical reactions of alternatives of polybrominated diphenyl ethers initiated by center dot OH: A case study on triphenyl phosphate, Sci. Tot. Environ. 571, 1105-1114 (2016).

X. Q. You, H. M. Wang, H. B. Zhang and M. J. Pilling, Thermal decomposition of graphene oxyradicals under the influence of an embedded five-membered ring, Phys. Chem. Chem. Phys. 18, 12149-12162 (2016).

S. L. O. Yang, N. N. Wu, J. Y. Liu and X. G. Han, Theoretical Mechanism Study on the Reaction of FOO Radical with NO, J. Chem., (2016).

N. A. West, J. D. Winner, R. D. W. Bowersox and S. W. North, Resolving the energy and temperature dependence of C6H6* collisional relaxation via time-dependent bath temperature measurements, J. Chem. Phys. 145, (2016).

M. E. Tucceri, M. P. Badenes, L. L. B. Bracco and C. J. Cobos, Thermal Decomposition of 3-Bromopropene. A Theoretical Kinetic Investigation, J. Phys. Chem. A 120, 2285-2294 (2016).

D. Trogolo, A. Maranzana, G. Ghigo and G. Tonachini, Reaction between propargyl radical and 1,3-butadiene to form five to seven membered rings. Theoretical study, Combust. Flame 168, 331-341 (2016).

J. F. Sun, H. J. Cao, S. Q. Zhang, X. Li and M. X. He, Theoretical study on the mechanism of the gas phase reaction of methoxybenzene with ozone, Rsc Advances 6, 113561-113569 (2016).

M. C. Smith, W. Chao, K. Takahashi, K. A. Boering and J. J. M. Lin, Unimolecular Decomposition Rate of the Criegee Intermediate (CH3)(2)COO Measured Directly with UV Absorption Spectroscopy, J. Phys. Chem. A 120, 4789-4798 (2016).

B. A. Shiekh and D. Kaur, The role of torsional motion on the properties of propiolic acid and its H/D isotopic analogs: A density functional study using SCTST and a full anharmonic VPT2 model, Chem. Phys. Letters 646, 168-173 (2016).

M. B. Prendergast, B. B. Kirk, J. D. Savee, D. L. Osborn, C. A. Taatjes, K. S. Masters, S. J. Blanksby, G. da Silva and A. J. Trevitt, Formation and stability of gas-phase o-benzoquinone from oxidation of ortho-hydroxyphenyl: a combined neutral and distonic radical study, Phys. Chem. Chem. Phys. 18, 4320-4332 (2016).

S. Pakhira, R. I. Singh, O. Olatunji-Ojo, M. Frenklach and W. A. Lester, Quantum Monte Carlo Study of the Reactions of CH with Acrolein: Major and Minor Channels, J. Phys. Chem. A 120, 3602-3612 (2016).

K. McKee, M. A. Blitz and M. J. Pilling, Temperature and Pressure Studies of the Reactions of CH3O2, HO2, and 1,2-C4H9O2 with NO2, J. Phys. Chem. A 120, 1408-1420 (2016).

J. Y. Ma, Master Equation Analysis of Thermal and Nonthermal Microwave Effects, J. Phys. Chem. A 120, 7989-7997 (2016).

A. C. Larkin, M. J. Nestler, C. A. Smith, G. L. Heard, D. W. Setser and B. E. Holmes, Chemical Activation Study of the Unimolecular Reactions of CD3CD2CHCl2 and CHCl2CHCl2 with Analysis of the 1,1-HCl Elimination Pathway, J. Phys. Chem. A 120, 8244-8253 (2016).

G. Kovacevic and A. Sabljic, Atmospheric oxidation of hexachlorobenzene: New global source of pentachlorophenol, Chemosphere 159, 488-495 (2016).

M. X. He, X. Li, S. Q. Zhang, J. F. Sun, H. J. Cao and W. X. Wang, Mechanistic and kinetic investigation on OH-initiated oxidation of tetrabromobisphenol A, Chemosphere 153, 262-269 (2016).

S. M. Greene, X. Shan and D. C. Clary, Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension, J. Chem.Phys. 144, (2016).

G. da Silva, Decomposition of Pyruvic Acid on the Ground-State Potential Energy Surface, J. Phys. Chem. A 120, 276-283 (2016).

H. J. Cao, X. Li, D. D. Han, S. Q. Zhang and M. X. He, OH-initiated tropospheric photooxidation of allyl acetate: a theoretical study, Can. J. Chem. 94, 648-657 (2016).

J. R. Barker, M. Frenklach and D. M. Golden, Reply to "Comment on 'When Rate Constants Are Not Enough'", J. Phys. Chem. A 120, 313-317 (2016).

J. L. Bao, X. Zhang and D. G. Truhlar, Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation, Phys. Chem. Chem. Phys. 18, 16659-16670 (2016).

M. A. Ali, J. A. Sonk and J. R. Barker, Predicted Chemical Activation Rate Constants for HO2 + CH2NH: The Dominant Role of a Hydrogen-Bonded Pre-reactive Complex, J. Phys. Chem. A 120, 7060-7070 (2016).

C. Aieta, F. Gabas and M. Ceotto, An Efficient Computational Approach for the Calculation of the Vibrational Density of States, J. Phys. Chem. A 120, 4853-4862 (2016).

2015

L. Yang, J. A. Sonk and J. R. Barker, HO plus OClO Reaction System: Featuring a Barrierless Entrance Channel with Two Transition States, J. Phys. Chem. A 119, 5723-5731 (2015).

H. B. Xie, F. F. Ma, Y. F. Wang, N. He, Q. Yu and J. W. Chen, Quantum Chemical Study on .Cl-Initiated Atmospheric Degradation of Monoethanolamine, Env. Sci. Tech. 49, 13246-13255 (2015).

L. N. Wormack, M. E. McGreal, C. E. McClintock, G. L. Heard, D. W. Setser and B. E. Holmes, Characterization of the 1,1-HF Elimination Reaction from the Competition between the 1,1-HF and 1,2-DF Unimolecular Elimination Reactions of CD3CD2CHF2, J. Phys. Chem. A 119, 3887-3896 (2015).

C. T. Wolke, A. F. DeBlase, C. M. Leavitt, A. B. McCoy and M. A. Johnson, Diffuse Vibrational Signature of a Single Proton Embedded in the Oxalate Scaffold, HO2CCO2, J. Phys. Chem. A 119, 13018-13024 (2015).

S. So, U. Wille and G. da Silva, A Theoretical Study of the Photoisomerization of Glycolaldehyde and Subsequent OH Radical-Initiated Oxidation of 1,2-Ethenediol, J. Phys. Chem. A 119, 9812-9820 (2015).

M. C. Smith, C. H. Chang, W. Chao, L. C. Lin, K. Takahashi, K. A. Boering and J. J. M. Lin, Strong Negative Temperature Dependence of the Simplest Criegee Intermediate CH2OO Reaction with Water Dimer, J. Phys. Chem. Lett. 6, 2708-2713 (2015).

R. I. Singh, A. M. Mebel and M. Frenldach, Oxidation of Graphene-Edge Six- and Five-Member Rings by Molecular Oxygen, J. Phys. Chem. A 119, 7528-7547 (2015).

S. M. Rossabi, K. C. Smith, G. L. Heard and B. E. Holmes, Unimolecular Rate Constants for the HF and HCl Elimination Reactions from Chemically Activated CF2ClSH, Int. J. Chem. Kinet. 47, 379-388 (2015).

M. Pelucchi, K. P. Somers, K. Yasunaga, U. Burke, A. Frassoldati, E. Ranzi, H. J. Curran and T. Faravelli, An experimental and kinetic modeling study of the pyrolysis and oxidation of n-C-3-C-5 aldehydes in shock tubes, Combust. Flame 162, 265-286 (2015).

S. Palchira, B. S. Lengeling, O. Olatunji-Ojo, M. Caffarel, M. Frenklach and W. A. Lester, A Quantum Monte Carlo Study of the Reactions of CH with Acrolein, J. Phys. Chem. A 119, 4214-4223 (2015).

H. Nakamura, H. J. Curran, A. P. Cordoba, W. J. Pitz, P. Dagaut, C. Togbe, S. M. Sarathy, M. Mehl, J. R. Agudelo and F. Bustamante, An experimental and modeling study of diethyl carbonate oxidation, Combust. Flame 162, 1395-1405 (2015).

S. H. Mousavipour and S. S. Asemani, Theoretical Study on the Dynamics of the Reaction of HNO((1)A ') with HO2((2)A"), J. Phys. Chem. A 119, 5553-5565 (2015).

A. Maranzana, G. Ghigo and G. Tonachini, Combustive, Postcombustive, and Tropospheric Butadiyne Oxidation by O-2, Following Initial HO Attack. Theoretical Study, J. Phys. Chem. A 119, 10172-10180 (2015).

K. T. Kuwata, E. J. Guinn, M. R. Hermes, J. A. Fernandez, J. M. Mathison and K. Huang, A Computational Re-examination of the Criegee Intermediate-Sulfur Dioxide Reaction, J. Phys. Chem. A 119, 10316-10335 (2015).

G. Kovacevic and A. Sabljic, Tropospheric Degradation of Perfluorinated Aromatics: A Case of Hexafluorobenzene, Croatica Chemica Acta 88, 547-552 (2015).

V. V. Kislov, R. I. Singh, D. E. Edwards, A. M. Mebel and M. Frenklach, Rate coefficients and product branching ratios for the oxidation of phenyl and naphthyl radicals: A theoretical RRKM-ME study, Proc. Combust. Inst. 35, 1861-1869 (2015).

M. V. Duong, H. T. Nguyen, N. Truong, T. N. M. Le and L. K. Huynh, Multi-Species Multi-Channel (MSMC): An Ab Initio-based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems, Int. J. Chem. Kinet. 47, 564-575 (2015).

H. J. Cao, D. D. Han, M. Y. Li, X. Li, S. Q. Zhang, Y. Q. Ding, M. X. He and W. X. Wang, Theoretical study on the nitrate radical oxidation of methyl vinyl ether, Comput. Theor. Chem. 1072, 72-78 (2015).

H. J. Cao, D. D. Han, M. Y. Li, X. Li, M. X. He and W. X. Wang, Theoretical Investigation on Mechanistic and Kinetic Transformation of 2,2 ',4,4 ',5-Pentabromodiphenyl Ether, J. Phys. Chem. A 119, 6404-6411 (2015).

T. M. Brown, M. J. Nestler, S. M. Rossabi, G. L. Heard, D. W. Setser and B. E. Holmes, Characterization of the 1,1-HCl Elimination Reaction of Vibrationally Excited CD3CHFCl Molecules and Assignment of Threshold Energies for 1,1-HCl and 1,2-DCl plus 1,1-HF and 1,2-DF Elimination Reactions, J. Phys. Chem. A 119, 9441-9451 (2015).

M. A. Blitz, N. J. B. Green, R. J. Shannon, M. J. Pilling, P. W. Seakins, C. M. Western and S. H. Robertson, Reanalysis of Rate Data for the Reaction CH3 + CH3 -> C2H6 Using Revised Cross Sections and a Linearized Second-Order Master Equation, J. Phys. Chem. A 119, 7668-7682 (2015).

J. R. Barker, M. Frenklach and D. M. Golden, When Rate Constants Are Not Enough, J. Phys. Chem. A 119, 7451-7461 (2015).

M. A. Ali and J. R. Barker, Comparison of Three Isoelectronic Multiple-Well Reaction Systems: OH + CH2O, OH + CH2CH2, and OH + CH2NH, J. Phys. Chem. A 119, 7578-7592 (2015).

2014

Wang, S. K., E. E. Dames, D. F. Davidson, and R. K. Hanson (2014), Reaction Rate Constant of CH2O + H = HCO + H-2 Revisited: A Combined Study of Direct Shock Tube Measurement and Transition State Theory Calculation, J. Phys. Chem. A, 118, 10201-10209.

Turpin, M. A., K. C. Smith, G. L. Heard, D. W. Setser, and B. E. Holmes (2014), Unimolecular Reactions of 1,1,1-Trichloroethane, 1,1,1-Trichloropropane, and 3,3,3-Trifluoro-1,1,1-trichloropropane: Determination of Threshold Energies by Chemical Activation, J. Phys. Chem. A, 118, 9347-9356.

Trogolo, D., A. Maranzana, G. Ghigo, and G. Tonachini (2014), First Ring Formation by Radical Addition of Propargyl to But-1-ene-3-yne in Combustion. Theoretical Study of the C7H7 Radical System, J. Phys. Chem. A, 118, 427-440.

Tao, H. R., and K. C. Lin (2014), Pathways, kinetics and thermochemistry of methyl-ester peroxy radical decomposition in the low-temperature oxidation of methyl butanoate: A computational study of a biodiesel fuel surrogate, Combust. Flame, 161, 2270-2287.

Somers, K. P., J. M. Simmie, W. K. Metcalfe, and H. J. Curran (2014), The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study, Phys. Chem. Chem. Phys., 16, 5349-5367.

So, S., U. Wille, and G. da Silva (2014), Atmospheric Chemistry of Enols: A Theoretical Study of the Vinyl Alcohol + OH + O-2 Reaction Mechanism, Environmental Science & Technology, 48, 6694-6701.

So, S., B. B. Kirk, A. J. Trevitt, U. Wille, S. J. Blanksby, and G. da Silva (2014), Unimolecular reaction chemistry of a charge-tagged beta-hydroxyperoxyl radical, Phys. Chem. Chem. Phys., 16, 24954-24964.

Rissanen, M. P., A. J. Eskola, T. L. Nguyen, J. R. Barker, J. J. Liu, J. Y. Liu, E. Halme, and R. S. Timonen (2014), CH2NH2 + O-2 and CH3CHNH2 + O-2 Reaction Kinetics: Photoionization Mass Spectrometry Experiments and Master Equation Calculations, J. Phys. Chem. A, 118, 2176-2186.

McClintock, C. E., K. C. Smith, G. L. Heard, D. W. Setser, and B. E. Holmes (2014), Effects of CF3 and CH3 Groups on the Threshold Energy for the Unimolecular Interchange Reaction of Cl- and F-Atoms in CF3CHFCH2Cl and CH3CHFCH2Cl, J. Phys. Chem. A, 118, 2886-2896.

Liu, P., H. Lin, Y. Yang, C. Shao, C. Gu, and Z. Huang (2014), New Insights into Thermal Decomposition of Polycyclic Aromatic Hydrocarbon Oxyradicals, J. Phys. Chem. A, 118, 11337-11345.

Li, S. J., E. Dames, D. F. Davidson, and R. K. Hanson (2014), High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine, J. Phys. Chem. A, 118, 70-77.

Kim, K., A. M. Johnson, A. L. Powell, D. G. Mitchell, and E. T. Sevy (2014), High resolution IR diode laser study of collisional energy transfer between highly vibrationally excited monofluorobenzene and CO2: The effect of donor fluorination on strong collision energy transfer, J. Chem. Phys., 141.

Khairallah, G. N., G. da Silva, and R. A. J. O'Hair (2014), Molecular Salt Effects in the Gas Phase: Tuning the Kinetic Basicity of HCCLiCl (-) and HCCMgCl2 (-) by LiCl and MgCl2, Angewandte Chemie-International Edition, 53, 10979-10983.

Green, N. J. B., and S. H. Robertson (2014), General master equation formulation of a reversible dissociation/association reaction, Chem. Phys. Lett., 605, 44-46.

Gao, Y. D., and P. Marshall (2014), Kinetic studies of the reaction NH2 + H2S, Chem. Phys. Lett., 594, 30-33.

Edwards, D. E., D. Y. Zubarev, W. A. Lester, and M. Frenklach (2014), Pathways to Soot Oxidation: Reaction of OH with Phenanthrene Radicals, J. Phys. Chem. A, 118, 8606-8613.

Dames, E. E. (2014), Master Equation Modeling of the Unimolecular Decompositions of alpha-Hydroxyethyl (CH3CHOH) and Ethoxy (CH3CH2O) Radicals, Int. J. Chem. Kinet., 46, 176-188.

Canneaux, S., F. Bohr, and E. Henon (2014), KiSThelP: A Program to Predict Thermodynamic Properties and Rate Constants from Quantum Chemistry Results, J. Comp. Chem., 35, 82-93.

Baptista, L., and E. F. da Silveira (2014), A theoretical study of three gas-phase reactions involving the production or loss of methane cations, Phys. Chem. Chem. Phys., 16, 21867-21875.

2013

Woolley, M. J., G. N. Khairallah, G. da Silva, P. S. Donnelly, B. F. Yates, and R. A. J. O'Hair (2013), Role of the Metal, Ligand, and Alkyl/Aryl Group in the Hydrolysis Reactions of Group 10 Organometallic Cations (L)M(R) (+), Organometallics, 32, 6931-6944.

Weston, R. E., T. L. Nguyen, J. F. Stanton, and J. R. Barker (2013), HO+CO Reaction Rates and H/D Kinetic Isotope Effects: Master Equation Models with ab Initio SCTST Rate Constants, J. Phys. Chem. A, 117, 821-835.

Tucker, M. K., S. M. Rossabi, C. E. McClintock, G. L. Heard, D. W. Setser, and B. E. Holmes (2013), Unimolecular Isomerization of CH2FCD2Cl via the Interchange of Cl and F Atoms: Assignment of the Threshold Energy to the 1,2-Dyotropic Rearrangement, J. Phys. Chem. A, 117, 6717-6723.

Somers, K. P., J. M. Simmie, F. Gillespie, C. Conroy, G. Black, W. K. Metcalfe, F. Battin-Leclerc, P. Dirrenberger, O. Herbinet, P. A. Glaude, P. Dagaut, C. Togbe, K. Yasunaga, R. X. Fernandes, C. Lee, R. Tripathi, and H. J. Curran (2013), A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation, Combust. Flame, 160, 2291-2318.

Somers, K. P., J. M. Simmie, F. Gillespie, U. Burke, J. Connolly, W. K. Metcalfe, F. Battin-Leclerc, P. Dirrenberger, O. Herbinet, P. A. Glaude, and H. J. Curran (2013), A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation, Proc. Comb. Inst., 34, 225-232.

Sirjean, B., and R. Fournet (2013), Theoretical study of the reaction 2,5-dimethylfuran plus H -> products, Proc. Comb. Inst., 34, 241-249.

Simmie, J. M., K. P. Somers, K. Yasunaga, and H. J. Curran (2013), A Quantum Chemical Study of the Abnormal Reactivity of 2-Methoxyfuran, Int. J. Chem. Kinet., 45, 531-541.

Simmie, J. M., K. P. Somers, W. K. Metcalfe, and H. J. Curran (2013), Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study, J. Chem. Thermodyn., 58, 117-128.

Robinson, R. K., and R. P. Lindstedt (2013), A comparative ab initio study of hydrogen abstraction from n-propyl benzene, Combust. Flame, 160, 2642-2653.

Pinches, S. J., and G. da Silva (2013), On the Separation of Timescales in Chemically Activated Reactions, Int. J. Chem. Kinet., 45, 387-396.

Pilling, M. J. (2013), Reactions of Hydrocarbon Radicals and Biradicals, J. Phys. Chem. A, 117, 3697-3717.

Olzmann, M. (2013), Statistical Rate Theory in Combustion: An Operational Approach, in Cleaner Combustion: Developing Detailed Chemical Kinetic Models, edited by F. BattinLeclerc, et al., pp. 549-576.

Maranzana, A., A. Indarto, G. Ghigo, and G. Tonachini (2013), First carbon ring closures started by the combustive radical addition of propargyl to butadiyne. A theoretical study, Combust. Flame, 160, 2333-2342.

Lebedev, A. V., M. A. Deminsky, A. V. Zaitzevsky, and B. V. Potapkin (2013), Effect of O-2(a(1)Delta(g)) on the low-temperature mechanism of CH4 oxidation, Combust. Flame, 160, 530-538.

Landera, A., and A. M. Mebel (2013), Low-Temperature Mechanisms for the Formation of Substituted Azanaphthalenes through Consecutive CN and C2H Additions to Styrene and N-Methylenebenzenamine: A Theoretical Study, J. Am. Chem. Soc., 135, 7251-7263.

Kovacevic, G., and A. Sabljic (2013), Theoretical study on the mechanism and kinetics of addition of hydroxyl radicals to fluorobenzene, J. Comp. Chem., 34, 646-655.

Kovacevic, G., and A. Sabljic (2013), Mechanisms and reaction-path dynamics of hydroxyl radical reactions with aromatic hydrocarbons: The case of chlorobenzene, Chemosphere, 92, 851-856.

Golden, D. M. (2013), What, Methane Again?!, Int. J. Chem. Kinet., 45, 213-220.

Georgievskii, Y., J. A. Miller, M. P. Burke, and S. J. Klippenstein (2013), Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions, J. Phys. Chem. A, 117, 12146-12154.

Edwards, D. E., X. Q. You, D. Y. Zubarev, W. A. Lester, and M. Frenklach (2013), Thermal decomposition of graphene armchair oxyradicals, Proc. Comb. Inst., 34, 1759-1766.

Dar, T., M. Altarawneh, and B. Z. Dlugogorski (2013), Quantum Chemical Study on Formation of PCDT/TA from 2-Chlorothiophenol Precursor, Environmental Science & Technology, 47, 11040-11047.

Dames, E. E., and D. M. Golden (2013), Master Equation Modeling of the Unimolecular Decompositions of Hydroxymethyl (CH2OH) and Methoxy (CH3O) Radicals to Formaldehyde (CH2O) + H, J. Phys. Chem. A, 117, 7686-7696.

da Silva, G. (2013), Formation of Nitrosamines and Alkyldiazohydroxides in the Gas Phase: The CH3NH+NO Reaction Revisited, Environmental Science & Technology, 47, 7766-7772.

Cao, J., W. L. Wang, L. J. Gao, and F. Fu (2013), Mechanism and Thermodynamic Properties of CH3SO3 Decomposition, Acta Physico-Chimica Sinica, 29, 1161-U1285.

Aranda, V., J. M. Christensen, M. U. Alzueta, P. Glarborg, S. Gersen, Y. Gao, and P. Marshall (2013), Experimental and Kinetic Modeling Study of Methanol Ignition and Oxidation at High Pressure, Int. J. Chem. Kinet., 45, 283-294.

Anglada, J. M., S. Olivella, and A. Sole (2013), The reaction of formaldehyde carbonyl oxide with the methyl peroxy radical and its relevance in the chemistry of the atmosphere, Phys. Chem. Chem. Phys., 15, 18921-18933.

Altarawneh, I., M. Altarawneh, and S. Rawadieh (2013), Theoretical study on thermochemical parameters and IR spectra of chlorinated isomers of nitrobenzene, Can. J. Chem., 91, 999-1008.

Adamson, B. D., N. J. A. Coughlan, G. da Silva, and E. J. Bieske (2013), Photoisomerization Action Spectroscopy of the Carbocyanine Dye DTC+ in the Gas Phase, J. Phys. Chem. A, 117, 13319-13325.

2012

Wu, N. N., H. X. Liu, X. M. Duan, and J. Y. Liu (2012), Theoretical Study of CH3CH=CH2+O(D-1) Reaction: Mechanism and Kinetics, Chem. Res. Chinese Uni., 28, 147-152.

Womack, C. C., B. J. Ratliff, L. J. Butler, S. H. Lee, and J. J. M. Lin (2012), Photoproduct Channels from BrCD2CD2OH at 193 nm and the HDO plus Vinyl Products from the CD2CD2OH Radical Intermediate, J. Phys. Chem. A, 116, 6394-6407.

Solaka, S. A., S. E. Boshamer, C. L. Parworth, G. L. Heard, D. W. Setser, and B. E. Holmes (2012), Isomerisation of CF2ClCH2Cl and CFCl2CH2F by Interchange of Cl and F Atoms with Analysis of the Unimolecular Reactions of Both Molecules, ChemPhysChem, 13, 869-878.

Simmie, J. M. (2012), Kinetics and Thermochemistry of 2,5-Dimethyltetrahydrofuran and Related Oxolanes: Next Next-Generation Biofuels, J. Phys. Chem. A, 116, 4528-4538.

Oliveira, R. C. D., and G. F. Bauerfeldt (2012), Implementation of a variational code for the calculation of rate constants and application to barrierless dissociation and radical recombination reactions: CH3OH=CH3+OH, International J. Quant. Chem., 112, 3132-3140.

Miyoshi, A. (2012), Molecular size dependent falloff rate constants for the recombination reactions of alkyl radicals with O2 and implications for simplified kinetics of alkylperoxy radicals, Int. J. Chem. Kinet., 44, 59-74.

Lucassen, A., K. W. Zhang, J. Warkentin, K. Moshammer, P. Glarborg, P. Marshall, and K. Kohse-Hoinghaus (2012), Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels, Combust. Flame, 159, 2254-2279.

Lam, A. K. Y., C. Li, G. Khairallah, B. B. Kirk, S. J. Blanksby, A. J. Trevitt, U. Wille, R. A. J. O'Hair, and G. da Silva (2012), Gas-phase reactions of aryl radicals with 2-butyne: an experimental and theoretical investigation employing the N-methyl-pyridinium-4-yl radical cation, Phys. Chem. Chem. Phys., 14, 2417-2426.

Kjaergaard, H. G., H. C. Knap, K. B. Ornso, S. Jorgensen, J. D. Crounse, F. Paulot, and P. O. Wennberg (2012), Atmospheric Fate of Methacrolein. 2. Formation of Lactone and Implications for Organic Aerosol Production, J. Phys. Chem. A, 116, 5763-5768.

Jorgensen, S. (2012), Gas-phase oxidation of cresol isomers initiated by OH or NO3 radicals in the presence of NO2, Int. J. Chem. Kinet., 44, 165-178.

Golden, D. M., J. P. Peng, A. Goumri, J. Yuan, and P. Marshall (2012), Rate Constant for the Reaction C2H5+HBr -> C2H6+Br, J. Phys. Chem. A, 116, 5847-5855.

Golden, D. M. (2012), The Reaction OH+C2H4: An Example of Rotational Channel Switching, J. Phys. Chem. A, 116, 4259-4266.

Glowacki, D. R., C. H. Liang, C. Morley, M. J. Pilling, and S. H. Robertson (2012), MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions, J. Phys. Chem. A, 116, 9545-9560.

Fine, J., K. Diri, A. I. Krylov, C. Nemirow, Z. Lu, and C. Wittig (2012), Electronic structure of tris(2-phenylpyridine)iridium: electronically excited and ionized states, Mol. Phys., 110, 1849-1862.

Feller, D., and J. M. Simmie (2012), High-Level ab Initio Enthalpies of Formation of 2,5-Dimethylfuran, 2-Methylfuran, and Furan, J. Phys. Chem. A, 116, 11768-11775.

Dibble, T. S., M. J. Zelie, and H. Mao (2012), Thermodynamics of reactions of ClHg and BrHg radicals with atmospherically abundant free radicals, Atmos. Chem. Phys., 12, 10271-10279.

Dibble, T. S., Y. Sha, W. F. Thornton, and F. Zhang (2012), Cis-Trans Isomerization of Chemically Activated 1-Methylallyl Radical and Fate of the Resulting 2-Buten-1-peroxy Radical, J. Phys. Chem. A, 116, 7603-7614.

da Silva, G., B. B. Kirk, C. Lloyd, A. J. Trevitt, and S. J. Blanksby (2012), Concerted HO2 Elimination from alpha-Aminoalkylperoxyl Free Radicals: Experimental and Theoretical Evidence from the Gas-Phase NH2 center dot CHCO2- + O-2 Reaction, J. Phys. Chem. Lett., 3, 805-811.

da Silva, G. (2012), Reaction of Methacrolein with the Hydroxyl Radical in Air: Incorporation of Secondary O-2 Addition into the MACR plus OH Master Equation, J. Phys. Chem. A, 116, 5317-5324.

da Silva, G. (2012), Atmospheric Chemistry of 2-Aminoethanol (MEA): Reaction of the (NH2CHCH2OH)-C-center dot Radical with O-2, J. Phys. Chem. A, 116, 10980-10986.

Buszek, R. J., J. R. Barker, and J. S. Francisco (2012), Water Effect on the OH plus HCl Reaction, J. Phys. Chem. A, 116, 4712-4719.

Bozkaya, U., J. M. Turney, Y. Yamaguchi, and H. F. Schaefer (2012), The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions, J. Chem. Phys., 136.

Blitz, M. A., and P. W. Seakins (2012), Laboratory studies of photochemistry and gas phase radical reaction kinetics relevant to planetary atmospheres, Chem. Soc. Rev., 41, 6318-6347.

Barker, J. R., T. L. Nguyen, and J. F. Stanton (2012), Kinetic Isotope Effects for Cl+CH4 reversible arrow HCl+CH3 Calculated Using ab Initio Semiclassical Transition State Theory, J. Phys. Chem. A, 116, 6408-6419.

Andrews, D. U., B. R. Heazlewood, A. T. Maccarone, T. Conroy, R. J. Payne, M. J. T. Jordan, and S. H. Kable (2012), Photo-Tautomerization of Acetaldehyde to Vinyl Alcohol: A Potential Route to Tropospheric Acids, Science, 337, 1203-1206.

Altarawneh, M., and B. Z. Dlugogorski (2012), A Mechanistic and Kinetic Study on the Decomposition of Morpholine, J. Phys. Chem. A, 116, 7703-7711.

Altarawneh, M., T. Dar, and B. Z. Dlugogorski (2012), Thermochemical Parameters and pK(a) Values for Chlorinated Congeners of Thiophenol, J. Chem. Eng. Data, 57, 1834-1842.

Altarawneh, I., K. Altarawneh, A. H. Al-Muhtaseb, S. Alrawadieh, and M. Altarawneh (2012), Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline, Computational and Theoretical Chemistry, 985, 30-35.

Allen, J. W., C. F. Goldsmith, and W. H. Green (2012), Automatic estimation of pressure-dependent rate coefficients, Phys. Chem. Chem. Phys., 14, 1131-1155.

2011

Zador, J., C. A. Taatjes, and R. X. Fernandes (2011), Kinetics of elementary reactions in low-temperature autoignition chemistry, Progress in Energy and Combustion Science, 37, 371-421.

You, X. Q., D. Y. Zubarev, W. A. Lester, and M. Frenklach (2011), Thermal Decomposition of Pentacene Oxyradicals, J. Phys. Chem. A, 115, 14184-14190.

You, X. Q., R. Whitesides, D. Zubarev, W. A. Lester, and M. Frenklach (2011), Bay-capping reactions: Kinetics and influence on graphene-edge growth, Proc. Comb. Inst., 33, 685-692.

Troe, J., and V. G. Ushakov (2011), Revisiting falloff curves of thermal unimolecular reactions, J. Chem. Phys., 135.

Tao, H. L., L. Shen, M. H. Kim, A. G. Suits, and T. J. Martinez (2011), Conformationally selective photodissociation dynamics of propanal cation, J. Chem. Phys., 134.

Strekalov, M. L. (2011), Collisional energy transfer of highly excited polyatomic molecules as a stochastic process, Chem. Phys., 389, 47-52.

Simmie, J. M., and W. K. Metcalfe (2011), Ab Initio Study of the Decomposition of 2,5-Dimethylfuran, J. Phys. Chem. A, 115, 8877-8888.

Ratliff, B. J., B. W. Alligood, L. J. Butler, S. H. Lee, and J. J. M. Lin (2011), Product Branching from the CH2CH2OH Radical Intermediate of the OH plus Ethene Reaction, J. Phys. Chem. A, 115, 9097-9110.

Polino, D., and C. Cavallotti (2011), Fulvenallene Decomposition Kinetics, J. Phys. Chem. A, 115, 10281-10289.

Nguyen, T. L., J. F. Stanton, and J. R. Barker (2011), Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO+H-2 -> H2O+H and Isotopologues, J. Phys. Chem. A, 115, 5118-5126.

Nguyen, T. L., J. Park, K. Lee, K. Song, and J. R. Barker (2011), Mechanism and Kinetics of the Reaction NO3 + C2H4, J. Phys. Chem. A, 115, 4894-4901.

Ly, T., B. B. Kirk, P. I. Hettiarachchi, B. L. J. Poad, A. J. Trevitt, G. da Silva, and S. J. Blanksby (2011), Reactions of simple and peptidic alpha-carboxylate radical anions with dioxygen in the gas phase, Phys. Chem. Chem. Phys., 13, 16314-16323.

Leeming, M. G., G. N. Khairallah, G. da Silva, and R. A. J. O'Hair (2011), Modeling Solvation of Magnesium Centers by Ether Ligands: Gas-Phase Synthesis and Hydrolysis of the Organomagnesium Cations CH3Mg(3X-crown-X) (+) (X=4-6), Organometallics, 30, 4297-4307.

Golden, D. M., and J. R. Barker (2011), Pressure- and temperature-dependent combustion reactions, Combust. Flame, 158, 602-617.

Golden, D. M. (2011), What Do We Know About the Iconic System CH3 + CH3 + M <-> C2H6 + M?, Z. Phys. Chem., 225, 969-982.

FitzPatrick, B. (2011), Theoretical Study of Isomerization and Dissociation Transition States of C3H5O Radical Isomers: Ab Initio Characterization of the Critical Points and Statistical Transition-State Theory Modeling of the Dynamics, J. Phys. Chem. A, 115, 1701-1712.

Enstice, E. C., J. R. Duncan, D. W. Setser, and B. E. Holmes (2011), Unimolecular Reactions in the CF3CH2Cl <-> CF2ClCH2F System: Isomerization by Interchange of Cl and F Atoms, J. Phys. Chem. A, 115, 1054-1062.

da Silva, G., A. J. Trevitt, M. Steinbauer, and P. Hemberger (2011), Pyrolysis of fulvenallene (C7H6) and fulvenallenyl (C7H5): Theoretical kinetics and experimental product detection, Chem. Phys. Lett., 517, 144-148.

da Silva, G., and A. J. Trevitt (2011), Chemically activated reactions on the C7H5 energy surface: propargyl plus diacetylene, i-C5H3+acetylene, and n-C5H3+acetylene, Phys. Chem. Chem. Phys., 13, 8940-8952.

Chen, M. W., G. M. P. Just, T. Codd, and T. A. Miller (2011), Spectroscopic studies of the (A)over-tilde-(X)over-tilde electronic spectrum of the beta-hydroxyethylperoxy radical: Structure and dynamics, J. Chem. Phys., 135.

Alvarez-Barcia, S., and J. R. Flores (2011), A theoretical study of the dynamics of the Al + H2O reaction in the gas-phase, Chem. Phys., 382, 92-97.

Alligood, B. W., B. L. FitzPatrick, D. E. Szpunar, and L. J. Butler (2011), Chloroacetone photodissociation at 193 nm and the subsequent dynamics of the CH3C(O)CH2 radical-an intermediate formed in the OH plus allene reaction en route to CH3 + ketene, J. Chem. Phys., 134.

2010

Vasu, S. S., Z. K. Hong, D. F. Davidson, R. K. Hanson, and D. M. Golden (2010), Shock Tube/Laser Absorption Measurements of the Reaction Rates of OH with Ethylene and Propene, J. Phys. Chem. A, 114, 11529-11537.

Sztaray, B., A. Bodi, and T. Baer (2010), Modeling unimolecular reactions in photoelectron photoion coincidence experiments, J. Mass Spectrom., 45, 1233-1245.

Nguyen, T. L., and J. R. Barker (2010), Sums and Densities of Fully Coupled Anharmonic Vibrational States: A Comparison of Three Practical Methods, J. Phys. Chem. A, 114, 3718-3730.

Miyoshi, A. (2010), Computational Studies on the Reactions of 3-Butenyl and 3-Butenylperoxy Radicals, Int. J. Chem. Kinet., 42, 273-288.

Losada, M., and S. Chaudhuri (2010), Finite size effects on aluminum/Teflon reaction channels under combustive environment: A Rice-Ramsperger-Kassel-Marcus and transition state theory study of fluorination, J. Chem. Phys., 133.

Lisowski, C. E., J. R. Duncan, A. J. Ranieri, G. L. Heard, D. W. Setser, and B. E. Holmes (2010), Isomerization of Neopentyl Chloride and Neopentyl Bromide by a 1,2-Interchange of a Halogen Atom and a Methyl Group, J. Phys. Chem. A, 114, 10395-10402.

Kuwata, K. T., M. R. Hermes, M. J. Carlson, and C. K. Zogg (2010), Computational Studies of the Isomerization and Hydration Reactions of Acetaldehyde Oxide and Methyl Vinyl Carbonyl Oxide, J. Phys. Chem. A, 114, 9192-9204.

Greenwald, E. E., B. Ghosh, K. C. Anderson, K. S. Dooley, P. Zou, T. Selby, D. L. Osborn, G. Meloni, C. A. Taatjes, F. Goulay, and S. W. North (2010), Isomer-Selective Study of the OH Initiated Oxidation of Isoprene in the Presence of O-2 and NO. I. The Minor Inner OH-Addition Channel, J. Phys. Chem. A, 114, 904-912.

Friederich, L., J. R. Duncan, G. L. Heard, D. W. Setser, and B. E. Holmes (2010), Unimolecular Reactions of CH2BrCH2Br, CH2BrCH2Cl, and CH2BrCD2Cl: Identification of the Cl-Br Interchange Reaction, J. Phys. Chem. A, 114, 4138-4147.

FitzPatrick, B. L., B. W. Alligood, L. J. Butler, S. H. Lee, and J. J. M. Lin (2010), Primary photodissociation pathways of epichlorohydrin and analysis of the C-C bond fission channels from an O(P-3)+allyl radical intermediate, J. Chem. Phys., 133.

Ferracci, V., and D. M. Rowley (2010), Kinetic and thermochemical studies of the ClO plus ClO plus M reversible arrow Cl2O2 + M reaction, Phys. Chem. Chem. Phys., 12, 11596-11608.

Duncan, J. R., S. A. Solaka, D. W. Setser, and B. E. Holmes (2010), Unimolecular HCI and HF Elimination Reactions of 1,2-Dichloroethane, 1,2-Difluoroethane, and 1,2-Chlorofluoroethane: Assignment of Threshold Energies, J. Phys. Chem. A, 114, 794-803.

Duncan, J. R., M. S. Roach, B. S. Stiles, and B. E. Holmes (2010), Unimolecular Rate Constant and Threshold Energy for the HF Elimination from Chemically Activated CF3CHFCF3, J. Phys. Chem. A, 114, 6996-7002.

Duncan, J. R., G. L. Heard, and B. E. Holmes (2010), Theoretical Investigation of 1,2-Interchange of a Chlorine Atom and Methyl Group in 1,1-Dichloroacetone, J. Phys. Chem. A, 114, 12992-12997.

Dibble, T. S., and Y. Zeng (2010), Potential energy profiles for the N plus HOCO reaction and products of the chemically activated reactions N plus HOCO and H plus HOCO, Chem. Phys. Lett., 495, 170-174.

Bozkaya, U., J. M. Turney, Y. Yamaguchi, and H. F. Schaefer (2010), The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN2, J. Chem. Phys., 132.

Barker, J. R., and R. E. Weston (2010), Collisional Energy Transfer Probability Densities P(E, J; E ' J ') for Monatomics Colliding with Large Molecules, J. Phys. Chem. A, 114, 10619-10633.

2009

Zhou, C., K. Sendt, and B. S. Haynes (2009), Theoretical Study of Reactions in the Multiple Well H-2/S-2 System, J. Phys. Chem. A, 113, 8299-8306.

Woon, D. E., and J. Y. Park (2009), Modeling chemical growth processes in Titan's atmosphere 2. Theoretical study of reactions between C2H and ethene, propene, 1-butene, 2-butene, isobutene, trimethylethene, and tetramethylethene, Icarus, 202, 642-655.

Whitesides, R., D. Domin, R. Salomon-Ferrer, W. A. Lester, and M. Frenklach (2009), Embedded-ring migration on graphene zigzag edge, Proc. Comb. Inst., 32, 577-583.

Somnitz, H., T. Ufer, and R. Zellner (2009), Acetone photolysis at 248 nm revisited: pressure dependence of the CO and CO2 quantum yields, Phys. Chem. Chem. Phys., 11, 8522-8531.

Ratliff, B. J., X. A. Tang, L. J. Butler, D. E. Szpunar, and K. C. Lau (2009), Determining the CH3SO2 -> CH3+SO2 barrier from methylsulfonyl chloride photodissociation at 193 nm using velocity map imaging, J. Chem. Phys., 131.

Lopez, J. G., C. L. Rasmussen, M. U. Alzueta, Y. Gao, P. Marshall, and P. Glarborg (2009), Experimental and kinetic modeling study of C2H4 oxidation at high pressure, Proc. Comb. Inst., 32, 367-375.

Jorgensen, S., and A. Gross (2009), Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethene, Chem. Phys., 362, 8-15.

Golden, D. M. (2009), CH3 + Cl = CH3Cl: RRKM/Master Equation Modeling, Int. J. Chem. Kinet., 41, 245-254.

Golden, D. M. (2009), Evaluation of Data for Atmospheric Models: Master Equation/RRKM Calculations on the Combination Reaction ClO + NO2 -> ClONO2, a Recurring Issue, Int. J. Chem. Kinet., 41, 573-581.

Ferguson, H. A., C. L. Parworth, T. B. Holloway, A. G. Midgett, G. L. Heard, D. W. Setser, and B. E. Holmes (2009), Characterization of the Unimolecular Water Elimination Reaction from 1-Propanol, 3,3,3-Propan-1-ol-d(3), 3,3,3-Trifluoropropan-1-ol, and 3-Chloropropan-1-ol, J. Phys. Chem. A, 113, 10013-10023.

Cook, R. D., D. F. Davidson, and R. K. Hanson (2009), Shock tube measurements of ignition delay times and OH time-histories in dimethyl ether oxidation, Proc. Comb. Inst., 32, 189-196.

Cook, R. D., D. F. Davidson, and R. K. Hanson (2009), High-Temperature Shock Tube Measurements of Dimethyl Ether Decomposition and the Reaction of Dimethyl Ether with OH, J. Phys. Chem. A, 113, 9974-9980.

Carstensen, H. H., and A. M. Dean (2009), Rate Constant Rules for the Automated Generation of Gas-Phase Reaction Mechanisms, J. Phys. Chem. A, 113, 367-380.

Barker, J. R. (2009), Energy Transfer in Master Equation Simulations: A New Approach, Int. J. Chem. Kinet., 41, 748-763.

Barbato, A., C. Seghi, and C. Cavallotti (2009), An ab initio Rice-Ramsperger-Kassel-Marcus/master equation investigation of SiH4 decomposition kinetics using a kinetic Monte Carlo approach, J. Chem. Phys., 130.

2008

Zaluzhna, O., J. G. Simmons, D. W. Setser, and B. E. Holmes (2008), Unimolecular Reactions of CF(2)ClCFClCH(2)F and CF(2)ClCF(2)CH(2)Cl: Observation of CIF Interchange, J. Phys. Chem. A, 112, 12117-12124.

Zaluzhna, O., J. G. Simmons, G. L. Heard, D. W. Setser, and B. E. Holmes (2008), Unimolecular elimination of HF and HCl from chemically activated CF3CFClCH2Cl, J. Phys. Chem. A, 112, 6090-6097.

Yu, H., E. M. Kennedy, W. H. Ong, J. C. Mackie, W. F. Han, and B. Z. Dlugogorski (2008), Experimental and kinetic studies of gas-phase pyrolysis of n-C4F10, Industrial & Engineering Chemistry Research, 47, 2579-2584.

Whitesides, R., D. Domin, R. Salomon-Ferrer, W. A. Lester, and M. Frenklach (2008), Graphene layer growth chemistry: Five- and six-member ring flip reaction, J. Phys. Chem. A, 112, 2125-2130.

Walsh, R., and D. A. Golden (2008), Evaluation of data for atmospheric models: Master equation/RRKM calculations on the combination reaction, BrO+NO2 -> BrONO2, a conundrum, J. Phys. Chem. A, 112, 3891-3897.

Stranges, D., P. O'Keeffe, G. Scotti, R. Di Santo, and P. L. Houston (2008), Competing sigmatropic shift rearrangements in excited allyl radicals, J. Chem. Phys., 128.

Marshall, P. (2008), Computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO2, in Advances in Quantum Chemistry, Vol 55: Applications of Theoretical Methods to Atmospheric Science, edited by J. R. Sabin and E. Brandas, pp. 159-175.

Maranzana, A., J. R. Barker, and G. Tonachini (2008), Oxidation of ethyne and but-2-yne. 2. Master equation simulations, J. Phys. Chem. A, 112, 3666-3675.

Lisowski, C. E., J. R. Duncan, G. L. Heard, D. W. Setser, and B. E. Holmes (2008), Unimolecular reactions of chemically activated CF2BrCF2CH3 and CF2BrCF2CD3: Evidence for 1,2-FBr interchange, J. Phys. Chem. A, 112, 441-447.

Kuwata, K. T., and L. C. Valiri (2008), Quantum chemical and RRKM/master equation studies of isoprene ozonolysis: Methacrolein and methacrolein oxide, Chem. Phys. Lett., 451, 186-191.

Huang, Y. Q., S. Peterman, S. E. Tichy, S. W. North, and D. H. Russell (2008), Unimolecular Dissociation Reactions of Methyl Benzoate Radical Cation, J. Phys. Chem. A, 112, 11590-11597.

Golden, D. M. (2008), Pressure dependent reactions for atmospheric and combustion models, Chem. Soc. Rev., 37, 717-731.

Golden, D. M. (2008), Yet another look at the reaction CH3+H+M=CH4+M, Int. J. Chem. Kinet., 40, 310-319.

Andersen, A., and E. A. Carter (2008), First-principles-derived kinetics of the reactions involved in low-temperature dimethyl ether oxidation, Mol. Phys., 106, 367-396.

Altarawneh, M., B. Z. Dlugogorski, E. M. Kennedy, and J. C. Mackie (2008), Quantum chemical and kinetic study of formation of 2-chlorophenoxy radical from 2-chlorophenol: Unimolecular decomposition and bimolecular reactions with H, OH, Cl, and O-2, J. Phys. Chem. A, 112, 3680-3692.

Allendorf, M. D., T. M. Besmann, R. J. Kee, and M. T. Swihart (2008), Modeling CVD Processes, Chemical Vapour Deposition: Precursors, Processes and Applications, 93-157.

2007

Zhao, X. L., J. X. Zhang, J. Y. Liu, X. T. Li, and Z. S. Li (2007), Theoretical study on the mechanism of the C2H+Oreaction, Chem. Phys. Lett., 436, 41-46.

Whitesides, R., A. C. Kollias, D. Domin, W. A. Lester, and M. Frenklach (2007), Graphene layer growth: Collision of migrating five-member rings, Proc. Comb. Inst., 31, 539-546.

Vasudevan, V., R. K. Hanson, D. M. Golden, C. T. Bowman, and D. F. Davidson (2007), High-temperature shock tube measurements of methyl radical decomposition, J. Phys. Chem. A, 111, 4062-4072.

Sendt, K., and B. S. Haynes (2007), Quantum chemical and RRKM calculations of reactions in the H/S/O system, Proc. Comb. Inst., 31, 257-265.

Portnov, A., E. Bespechansky, and I. Bar (2007), Vibrational overtone Spectroscopy and intramolecular dynamics of ethene, J. Phys. Chem. A, 111, 10646-10653.

Ochando-Pardo, M., I. Nebot-Gil, A. Gonzalez-Lafont, and J. M. Lluch (2007), Methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: A master equation analysis of the pressure- and temperature-dependent rate constants, Chem. Eur. J., 13, 1180-1190.

Maranzana, A., J. R. Barker, and G. Tonachini (2007), Master equation simulations of competing unimolecular and bimolecular reactions: application to OH production in the reaction of acetyl radical with O-2, Phys. Chem. Chem. Phys., 9, 4129-4141.

Lin, J. Y., and J. R. Barker (2007), On the chaperon mechanism: Application to ClO+ClO(+N-2)-> ClOOCl(+N-2), J. Phys. Chem. A, 111, 8689-8698.

Kuwata, K. T., T. S. Dibble, E. Sliz, and E. B. Petersen (2007), Computational studies of intramolecular hydrogen atom transfers in the beta-hydroxyethylperoxy and beta-hydroxyethoxy radicals, J. Phys. Chem. A, 111, 5032-5042.

Green, N. J. B., and Z. A. Bhatti (2007), Steady-state master equation methods, Phys. Chem. Chem. Phys., 9, 4275-4290.

Golden, D. M. (2007), The reaction Cl+NO2 -> ClONO and ClNO2, J. Phys. Chem. A, 111, 6772-6780.

DeBoer, G. D., and J. A. Dodd (2007), Ab initio energies and product branching ratios for the O+C3H6 reaction, J. Phys. Chem. A, 111, 12977-12984.

Bustos-Marun, R. A., E. A. Coronado, and J. C. Ferrero (2007), Accounting for the dependence of P(E-',E) on the maximum impact parameter in classical trajectory calculations: Application to the H2O-H2O collisional relaxation, J. Chem. Phys., 127.

Burgin, M. O., J. G. Simmons, G. L. Heard, D. W. Setser, and B. E. Holmes (2007), Unimolecular reactions of vibrationally excited CF2ClCHFCH3 and CF2ClCHFCD3: Evidence for the 1,2-FCl interchange pathway, J. Phys. Chem. A, 111, 2283-2292.

Bennett, D. I. G., L. J. Butler, and H. J. Werner (2007), Comparing electronic structure predictions for the ground state dissociation of vinoxy radicals, J. Chem. Phys., 127.

Becerra, R., and R. Walsh (2007), What have we learnt about heavy carbenes through laser flash photolysis studies?, Phys. Chem. Chem. Phys., 9, 2817-2835.

Beaver, M. R., J. G. Simmons, G. L. Heard, D. W. Setser, and B. E. Holmes (2007), Unimolecular reactions including ClF interchange of vibrationally excited CF2ClCHFCH2CH3 and CF2ClCHFCD2CD3, J. Phys. Chem. A, 111, 8445-8455.

2006

Zhu, L., J. G. Simmons, M. O. Burgin, D. W. Setser, and B. E. Holmes (2006), Rate constants and kinetic isotope effects for unimolecular 1,2-HX or DX (X = F or Cl) elimination from chemically activated CF3CFClCH3-d(0), -d(1), -d(2), and -d(3), J. Phys. Chem. A, 110, 1506-1517.

Zhang, J. Y., and N. M. Donahue (2006), Constraining the mechanism and kinetics of OH+NO2 and HO2+NOusing the multiple-well master equation, J. Phys. Chem. A, 110, 6898-6911.

Yu, H., J. C. Mackie, E. M. Kennedy, and B. Z. Dlugogorski (2006), Experimental and quantum chemical study of the reaction CF2+CH3 <-> CF2CH3 -> CH2=CF2+H: A key mechanism in the reaction between methane and fluorocarbons, Industrial & Engineering Chemistry Research, 45, 3758-3762.

Woon, D. E. (2006), Modeling chemical growth processes in Titan's atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C2H) and cyano (CN) radicals at low temperature and pressure, Chem. Phys., 331, 67-76.

Weston, R. E., and J. R. Barker (2006), On modeling the pressure-dependent photoisomerization of trans-stilbene by including slow intramolecular vibrational energy redistribution, J. Phys. Chem. A, 110, 7888-7897.

Stearns, J. A., T. S. Zwier, E. Kraka, and D. Cremer (2006), Experimental and computational study of the ultraviolet photolysis of vinylacetylene. Part II, Phys. Chem. Chem. Phys., 8, 5317-5327.

Smith, G. P., and D. Nash (2006), Local sensitivity analysis for observed hydrocarbons in a Jupiter photochemistry model, Icarus, 182, 181-201.

Setokuchi, O., S. Kutsuna, and M. Sato (2006), A theoretical study of thermal decomposition of CF3CO, C2F5CO and C3F7CO, Chem. Phys. Lett., 429, 360-364.

Joshi, A. V., and H. Wang (2006), Master equation modeling of wide range temperature and pressure dependence of CO + OH -> products, Int. J. Chem. Kinet., 38, 57-73.

Golden, D. M. (2006), Evaluating data for atmospheric models, an example: IO+NO2=IONO2, J. Phys. Chem. A, 110, 2940-2943.

Fry, J. L., J. Matthews, J. R. Lane, C. M. Roehl, A. Sinha, H. G. Kjaergaard, and P. O. Wennberg (2006), OH-stretch vibrational spectroscopy of hydroxymethyl hydroperoxide, J. Phys. Chem. A, 110, 7072-7079.

Fernandez-Ramos, A., J. A. Miller, S. J. Klippenstein, and D. G. Truhlar (2006), Modeling the kinetics of bimolecular reactions, Chem. Rev., 106, 4518-4584.

Barker, J. R., P. J. Stimac, K. D. King, and D. M. Leitner (2006), CF3CH3 -> HF+CF2CH2: A non-RRKM reaction?, J. Phys. Chem. A, 110, 2944-2954.

2005

Somnitz, H., M. Fida, T. Ufer, and R. Zellner (2005), Pressure dependence for the CO quantum yield in the photolysis of acetone at 248 nm: A combined experimental and theoretical study, Phys. Chem. Chem. Phys., 7, 3342-3352.

Oehlschlaeger, M. A., D. F. Davidson, J. B. Jeffries, and R. K. Hanson (2005), Carbon dioxide thermal decomposition: Observation of incubation, Z. Phys. Chem., 219, 555-567.

Oehlschlaeger, M. A., D. F. Davidson, and R. K. Hanson (2005), High-temperature ethane and propane decomposition, Proc. Comb. Inst., 30, 1119-1127.

Nizkorodov, S. A., J. D. Crounse, J. L. Fry, C. M. Roehl, and P. O. Wennberg (2005), Near-IR photodissociation of peroxy acetyl nitrate, Atmos. Chem. Phys., 5, 385-392.

Mackie, J. C., and G. B. Bacskay (2005), Quantum chemical study of the mechanism of reaction between NH (X (3)Sigma(-)) and H-2, H2O, and CO2 under combustion conditions, J. Phys. Chem. A, 109, 11967-11974.

Kuwata, K. T., L. C. Valin, and A. D. Converse (2005), Quantum chemical and master equation studies of the methyl vinyl carbonyl oxides formed in isoprene ozonolysis, J. Phys. Chem. A, 109, 10710-10725.

Kuwata, K. T., A. S. Hasson, R. V. Dickinson, E. B. Petersen, and L. C. Valin (2005), Quantum chemical and master equation simulations of the oxidation and isomerization of vinoxy radicals, J. Phys. Chem. A, 109, 2514-2524.

Konen, I. M., E. X. J. Li, T. A. Stephenson, and M. I. Lester (2005), Second OH overtone excitation and statistical dissociation dynamics of peroxynitrous acid, J. Chem. Phys., 123.

Holmes, D. A., and B. E. Holmes (2005), Unimolecular rate constants, kinetic isotope effects and threshold energies for FH and FD elimination from CF3CHFCH3 and CF3CHFCD3, J. Phys. Chem. A, 109, 10726-10733.

Hasson, A. S., K. T. Kuwata, M. C. Arroyo, and E. B. Petersen (2005), Theoretical studies of the reaction of hydroperoxy radicals (HO2 center dot) with ethyl peroxy (CH3CH2O2 center dot), acetyl peroxy (CH3C(O)O-2(center dot)) and acetonyl peroxy (CH3C(O)CH2O2 center dot) radicals, J. Photochem. Photobiol. A, 176, 218-230.

Greenwald, E. E., J. Park, K. C. Anderson, H. Kim, B. J. E. Reich, S. A. Miller, R. Y. Zhang, and S. W. North (2005), The OH-initiated oxidation of 1,3-butadiene in the presence of O-2 and NO: A photolytic route to study isomeric selective reactivity, J. Phys. Chem. A, 109, 7915-7922.

Golden, D. M. (2005), Evaluating data for atmospheric models, an example: CH3O2+NO2=CH3O2NO2, Int. J. Chem. Kinet., 37, 625-632.

Frenklach, M., C. A. Schuetz, and J. Ping (2005), Migration mechanism of aromatic-edge growth, Proc. Comb. Inst., 30, 1389-1396.

Francisco-Marquez, M., J. R. Alvarez-Idaboy, A. Galano, and A. Vivier-Bunge (2005), A possible mechanism for furan formation in the tropospheric oxidation of dienes, Environmental Science & Technology, 39, 8797-8802.

Fockenberg, C., R. E. Weston, and J. T. Muckerman (2005), Product study of the reaction of CH3 with OH radicals at low pressures and temperatures of 300 and 612 K, J. Phys. Chem. B, 109, 8415-8427.

Feilberg, K. L., M. S. Johnson, and C. J. Nielsen (2005), Relative rates of reaction of C-13 O-16, C-12 O-18, C-12 O-17 and C-13 O-18 with OH and OD radicals, Phys. Chem. Chem. Phys., 7, 2318-2323.

Carstensen, H. H., C. V. Naik, and A. M. Dean (2005), Detailed modeling of the reaction of C2H5+O-2, J. Phys. Chem. A, 109, 2264-2281.

2004

Zhang, J. Y., T. Dransfield, and N. M. Donahue (2004), On the mechanism for nitrate formation via the peroxy radical plus NO reaction, J. Phys. Chem. A, 108, 9082-9095.

Taylor, J. W., G. Ehlker, H. H. Carstensen, L. Ruslen, R. W. Field, and W. H. Green (2004), Direct measurement of the fast, reversible addition of oxygen to cyclohexadienyl radicals in nonpolar solvents, J. Phys. Chem. A, 108, 7193-7203.

Oehlschlaeger, M. A., D. F. Davidson, and R. K. Hanson (2004), High-temperature thermal decomposition of isobutane and n-butane behind shock waves, J. Phys. Chem. A, 108, 4247-4253.

Fry, J. L., S. A. Nizkorodov, M. Okumura, C. M. Roehl, J. S. Francisco, and P. O. Wennberg (2004), Cis-cis and trans-perp HOONO: Action spectroscopy and isomerization kinetics, J. Chem. Phys., 121, 1432-1448.

Dibble, T. S. (2004), Prompt chemistry of alkenoxy radical products of the double H-atom transfer of alkoxy radicals from isoprene, J. Phys. Chem. A, 108, 2208-2215.

Choi, Y. M., and M. C. Lin (2004), Kinetics and mechanisms for the reactions of phenyl radical with ketene and its deuterated isotopomer: An experimental and theoretical study, ChemPhysChem, 5, 225-232.

Choi, Y., J. Park, and M. C. Lin (2004), Kinetics and mechanism of the C6H5+CH3CHO reaction: Experimental measurement and theoretical prediction of the reactivity towards four molecular sites, ChemPhysChem, 5, 661-668.

Barker, J. R., and C. N. Shovlin (2004), An approximation for hindered rotor state energies, Chem. Phys. Lett., 383, 203-207.

2003

Wong, B. M., D. M. Matheu, and W. H. Green (2003), Temperature and molecular size dependence of the high-pressure limit, J. Phys. Chem. A, 107, 6206-6211.

Smith, G. P. (2003), Rate theory of methyl recombination at the low temperatures and pressures of planetary atmospheres, Chem. Phys. Lett., 376, 381-388.

Senosiain, J. P., C. B. Musgrave, and D. M. Golden (2003), Temperature and pressure dependence of the reaction of OH and CO: Master equation modeling on a high-level potential energy surface, Int. J. Chem. Kinet., 35, 464-474.

Pilling, M. J., and S. H. Robertson (2003), Master equation models for chemical reactions of importance in combustion, Ann. Rev. Phys. Chem., 54, 245-275.

Park, J., J. C. Stephens, R. Y. Zhang, and S. W. North (2003), Theoretical study of the alkoxy radicals derived from isoprene: Pressure- and temperature-dependent decomposition rates, J. Phys. Chem. A, 107, 6408-6414.

Park, J., C. G. Jongsma, R. Y. Zhang, and S. W. North (2003), Cyclization reactions in isoprene derived beta-hydroxy radicals: implications for the atmospheric oxidation mechanism, Phys. Chem. Chem. Phys., 5, 3638-3642.

Lohr, L. L., J. R. Barker, and R. M. Shroll (2003), Modeling the organic nitrate yields in the reaction of alkyl peroxy radicals with nitric oxide. 1. Electronic structure calculations and thermochemistry, J. Phys. Chem. A, 107, 7429-7433.

Kuwata, K. T., K. L. Ternpleton, and A. S. Hasson (2003), Computational studies of the chemistry of Syn acetaldehyde oxide, J. Phys. Chem. A, 107, 11525-11532.

Kinugawa, T., A. M. Hodgkins, and J. H. D. Eland (2003), Dissociative photoionisation of hexafluorobenzene, Chem. Phys., 286, 139-147.

Haworth, N. L., J. C. Mackie, and G. B. Bacskay (2003), An ab initio quantum chemical and kinetic study of the NNH+O reaction potential energy surface: How important is this route to NO in combustion?, J. Phys. Chem. A, 107, 6792-6803.

Hasson, A. S., M. Y. Chung, K. T. Kuwata, A. D. Converse, D. Krohn, and S. E. Paulson (2003), Reaction of Criegee intermediates with water vapor - An additional source of OH radicals in alkene ozonolysis?, J. Phys. Chem. A, 107, 6176-6182.

Golden, D. M., J. R. Barker, and L. L. Lohr (2003), Master equation models for the pressure- and temperature-dependant reactions HO+NO2 -> HONO2 and HO+NO2 -> HOONO, J. Phys. Chem. A, 107, 11057-11071.

Golden, D. M. (2003), Reaction ClO + ClO -> products: Modeling and parameterization for use in atmospheric models, Int. J. Chem. Kinet., 35, 206-211.

Donahue, N. M. (2003), Reaction barriers: Origin and evolution, Chem. Rev., 103, 4593-4604.

Bean, B. D., A. K. Mollner, S. A. Nizkorodov, G. Nair, M. Okumura, S. P. Sander, K. A. Peterson, and J. S. Francisco (2003), Cavity ringdown spectroscopy of cis-cis HOONO and the HOONO/HONO2 branching ratio in the reaction OH+NO2+M, J. Phys. Chem. A, 107, 6974-6985.

Barker, J. R., L. L. Lohr, R. M. Shroll, and S. Reading (2003), Modeling the organic nitrate yields in the reaction of alkyl peroxy radicals with nitric oxide. 2. Reaction simulations, J. Phys. Chem. A, 107, 7434-7444.

Barker, J. R., and D. M. Golden (2003), Master equation analysis of pressure-dependent atmospheric reactions, Chem. Rev., 103, 4577-4591.

2002

Thompson, K. C., C. E. Canosa-Mas, and R. P. Wayne (2002), Kinetics and mechanism of the reaction between atomic chlorine and dimethyl selenide; comparison with the reaction between atomic chlorine and dimethyl sulfide, Phys. Chem. Chem. Phys., 4, 4133-4139.

Sumathi, R., and W. H. Green (2002), A priori rate constants for kinetic modeling, Theo. Chem. Acc., 108, 187-213.

Song, S., D. M. Golden, R. K. Hanson, and C. T. Bowman (2002), A shock tube study of the NH2+NO2 reaction, Proc. Comb. Inst., 29, 2163-2170.

Song, S., D. M. Golden, R. K. Hanson, and C. T. Bowman (2002), A shock tube study of benzylamine decomposition: Overall rate coefficient and heat of formation of the benzyl radical, J. Phys. Chem. A, 106, 6094-6098.

Schranz, H. W., S. C. Smith, A. M. Mebel, and S. H. Lin (2002), Prediction of absolute rate coefficients and product branching ratios for the C(P-3) plus allene reaction system, J. Chem. Phys., 117, 7055-7067.

Mackie, J. C., G. B. Bacskay, and N. L. Haworth (2002), Reactions of phosphorus-containing species of importance in the catalytic recombination of H+OH: Quantum chemical and kinetic studies, J. Phys. Chem. A, 106, 10825-10830.

Goos, E., H. Hippler, C. Kachiani, and H. Svedung (2002), Collisional energy transfer in CH3 radical decomposition - experiment versus theory, Phys. Chem. Chem. Phys., 4, 4372-4378.

Dibble, T. S. (2002), Mechanism and dynamics of the CH2OH+O-2 reaction, Chem. Phys. Lett., 355, 193-200.

Dibble, T. S. (2002), Isomerization of OH-isoprene adducts and hydroxyalkoxy isoprene radicals, J. Phys. Chem. A, 106, 6643-6650.

Davis, M. J., and S. J. Klippenstein (2002), Geometric investigation of association/dissociation kinetics with an application to the master equation for CH3+CH3 <-> C2H6, J. Phys. Chem. A, 106, 5860-5879.

2001

Matheu, D. M., T. A. Lada, W. H. Green, A. M. Dean, and J. M. Grenda (2001), Rate-based screening of pressure-dependent reaction networks, Comp. Phys. Comm., 138, 237-249.

Barker, J. R., and N. F. Ortiz (2001), Multiple-well, multiple-path unimolecular reaction systems. II. 2-methylhexyl free radicals, Int. J. Chem. Kinet., 33, 246-261.