Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.119, No.28 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (72 articles)

7075 - 7075	A Tribute to Lawrence B. Harding, Joe V. Michael, and Albert F. Wagner for Their 100 Years of Combustion Kinetics Studies at Argonne Klippenstein SJ, Pratt ST
7075 - 7075	A Tribute to Lawrence B. Harding, Joe V. Michael, and Albert F. Wagner for Their 100 Years of Combustion Kinetics Studies at Argonne Klippenstein SJ, Pratt ST
7075 - 7075	A Tribute to Lawrence B. Harding, Joe V. Michael, and Albert F. Wagner for Their 100 Years of Combustion Kinetics Studies at Argonne Klippenstein SJ, Pratt ST
7095 - 7115	Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions Burke MP, Goldsmith CF, Klippenstein SJ, Welz O, Huang HF, Antonov IO, Savee JD, Osborn DL, Zador J, Taatjes CA, Shepsll L
7116 - 7129	New Insights into Low-Temperature Oxidation of Propane from Synchrotron Photoionization Mass Spectrometry and Multiscale Informatics Modeling Welz O, Burke MP, Antonov IO, Goldsmith CF, Savee JD, Osborn DL, Taatjes CA, Klippenstein SJ, Sheps L
7130 - 7137	Measurements of Rate Coefficients for Reactions of OH with Ethanol and Propan-2-ol at Very Low Temperatures Caravan RL, Shannon RJ, Lewis T, Blitz MA, Heard DE
7138 - 7144	Computational Kinetic Study for the Unimolecular Decomposition Pathways of Cyclohexanone Zaras AM, Dagaut P, Serinyet Z
7145 - 7154	Toward the Oxidation of the Phenyl Radical and Prevention of PAH Formation in Combustion Systems Parker DSN, Kaiser RI, Troy TP, Kostko O, Ahmed M, Mebel AM
7155 - 7162	Unimolecular Rate Expression for Cyclohexene Decomposition and Its Use in Chemical Thermometry under Shock Tube Conditions Tsang W, Rosado-Reyes CM
7163 - 7168	Visible/Infrared Dissociation of NO3: Roaming in the Dark or Roaming on the Ground? Fernando R, Dey A, Broderick BM, Fu BN, Homayoon Z, Bowman JM, Suits AG
7169 - 7179	Anchoring the Gas-Phase Acidity Scale from Hydrogen Sulfide to Pyrrole. Experimental Bond Dissociation Energies of Nitromethane, Ethanethiol, and Cyclopentadiene Ervin KM, Nickel AA, Lanorio JG, Ghale SB
7180 - 7189	A Quasiclassical Trajectory Study of the Reaction of H Atoms with O-2((1)Delta(g)) Szabo P, Lendvay G
7190 - 7196	Correlated Dynamics of the O(P-3) + CHD3(v=0) Reaction: A Joint Crossed-Beam and Quasiclassical Trajectory Study Zhang BL, Liu KP, Czako G
7197 - 7204	Relatively Selective Production of the Simplest Criegee Intermediate in a CH4/O-2 Electric Discharge: Kinetic Analysis of a Plausible Mechanism Nguyen TL, McCarthy MC, Stanton JF
7205 - 7221	Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions Wang K, Villano SM, Dean AM
7222 - 7234	Pyrolysis of Cyclopentadienone: Mechanistic Insights from a Direct Measurement of Product Branching Ratios Ormond TK, Scheer AM, Nimlos MR, Robichaud DJ, Troy TP, Ahmed M, Daily JW, Nguyen TL, Stanton JF, Ellison GB
7235 - 7246	Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies Simmie JM, Somers KP
7247 - 7256	Muonium Addition Reactions and Kinetic Isotope Effects in the Gas Phase: k(infinity) Rate Constants for Mu + C2H2 Arseneau DJ, Gamer DM, Reid ID, Fleming DG
7257 - 7262	Shock-Tube Measurement of Acetone Dissociation Using Cavity-Enhanced Absorption Spectroscopy of CO Wang SK, Sun K, Davidson DF, Jeffries JB, Hanson RK
7263 - 7269	Experimental and Modeling Study of the Temperature and Pressure Dependence of the Reaction C2H5 + O-2 (+ M) -> C2H5O2 (+ M) Fernandes RX, Luther K, Marowsky G, Rissanen MP, Timonen R, Troe J
7270 - 7276	Fast (E)-(Z) Isomerization Mechanisms of Substituted Allyloxy Radicals in Isoprene Oxidation Nguyen VS, Peeters J
7277 - 7281	Temperature and Pressure Dependence of the Reaction S plus CS ( plus M) -> CS2 (+M) Glarborg P, Marshall P, Troe J
7282 - 7292	Quantum Chemical Study of Autoignition of Methyl Butanoate Jiao YG, Zhang F, Dibble TS
7293 - 7304	Two HCI-Elimination Channels and Two CO-Formation Channels Detected with Time-Resolved Infrared Emission upon Photolysis of Acryloyl Chloride [CH2CHC(O)Cl] at 193 nm Lee PW, Scrape PG, Butler LJ, Lee YP
7305 - 7315	Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O-2 and OCHCHO + HO2 Fassheber N, Friedrichs G, Marshall P, Glarborg P
7316 - 7324	State-Resolved Quantum Dynamics of Photodetachment of HCO2-/DCO2- on an Accurate Global Potential Energy Surface Zou LD, Li J, Wang H, Ma JY, Guo H
7325 - 7338	Kinetics and Products of Vinyl+1,3-Butadiene, a Potential Route to Benzene Buras ZJ, Dames EE, Merchant SS, Liu GZ, Elsamra RMI, Green WH
7339 - 7351	Multidimensional Effects in Nonadiabatic Statistical Theories of Spin-Forbidden Kinetics: A Case Study of O-3 + CO -> CO2 Jasper AW
7352 - 7360	Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol Kerr KE, Alecu IM, Thompson KM, Gao YD, Marshall P
7361 - 7374	Detection and Identification of the Keto-Hydroperoxide (HOOCH2OCHO) and Other Intermediates during Low-Temperature Oxidation of Dimethyl Ether Moshammer K, Jasper AW, Popolan-Vaida DM, Lucassen A, Dievarti P, Selim H, Eskola AJ, Taatjes CA, Leone SR, Sarathy SM, Ju YG, Dagaut P, Kohse-Hoinghaus K, Hansen N
7375 - 7387	Statistical Electronic Structure Calibration Study of the CCSD(T*)-F12b Method for Atomization Energies Feller D
7388 - 7403	Multiplexed Photoionization Mass Spectrometry Investigation of the O(P-3) + Propyne Reaction Savee JD, Borkar S, Welz O, Sztaray B, Taatjes CA, Osborn DL
7404 - 7417	Ab Initio Chemical Kinetics for the CH3 + O(P-3) Reaction and Related Isomerization-Decomposition of CH3O and CH2OH Radicals Xu ZF, Raghunath P, Lin MC
7418 - 7429	Kinetics of the Self Reaction of Cyclopentadienyl Radicals Knyazev VD, Popov KV
7430 - 7438	Global Uncertainty Propagation and Sensitivity Analysis in the CH3OCH2 + O-2 System: Combining Experiment and Theory To Constrain Key Rate Coefficients in DME Combustion Shannon RJ, Tomlin AS, Robertson SH, Blitz MA, Pilling MJ, Seakins PW
7439 - 7450	Doppler-Resolved Kinetics of Saturation Recovery Forthomme D, Hause ML, Yu HG, Dagdigian PJ, Sears TJ, Hall GE
7451 - 7461	When Rate Constants Are Not Enough Barker JR, Frenklach M, Golden DM
7462 - 7480	Experimental and Kinetic Modeling Study of 2-Methyl-2-Butene: Allylic Hydrocarbon Kinetics Westbrook CK, Pitz WJ, Mehl M, Glaude PA, Herbinet O, Bax S, Battin-Leclerc F, Mathieu O, Petersen EL, Bugler J, Curran HJ
7481 - 7497	CH3CO + O-2 + M (M = He, N-2) Reaction Rate Coefficient Measurements and Implications for the OH Radical Product Yield Papadimitriou VC, Karafas ES, Gierczak T, Burkholder JB
7498 - 7509	Nonadiabatic Photodissociation of the Hydroxymethyl Radical from the 2(2)A State. Surface Hopping Simulations Based on a Full Nine-Dimensional Representation of the 1,2,3(2)A Potential Energy Surfaces Coupled by Conical Intersections Malbon CL, Yarkony DR
7510 - 7527	Revisiting the Kinetics and Thermodynamics of the Low-Temperature Oxidation Pathways of Alkanes: A Case Study of the Three Pentane Isomers Bugler J, Somers KP, Silke EJ, Curran HJ
7528 - 7547	Oxidation of Graphene-Edge Six- and Five-Member Rings by Molecular Oxygen Singh RI, Mebel AM, Frenldach M
7548 - 7558	Photodissociation of Methyl Iodide via Selected Vibrational Levels of the (B)over-tilde (E-2(3/2))6s Rydberg State Xu H, Pratt ST
7559 - 7577	Chemical Kinetic Influences of Alkyl Chain Structure on the High Pressure and Temperature Oxidation of a Representative Unsaturated Biodiesel: Methyl Nonenoate Fridlyand A, Godsborough SS, Brezinsky K
7578 - 7592	Comparison of Three Isoelectronic Multiple-Well Reaction Systems: OH + CH2O, OH + CH2CH2, and OH + CH2NH Ali MA, Barker JR
7593 - 7610	Determination of the Rate Constants for the NH2((XB1)-B-2) + NH2((XB1)-B-2) and NH2((XB1)-B-2) + H Recombination Reactions in N-2 as a Function of Temperature and Pressure Altinay G, Macdonald RG
7611 - 7626	Experimental and Chemical Kinetics Study of the Effects of Halon 1211 (CF2BrCl) on the Laminar Flame Speed and Ignition of Light Hydrocarbons Mathieu O, Keesee C, Gregoire C, Petersen EL
7627 - 7636	A Steady-State Approximation to the Two-Dimensional Master Equation for Chemical Kinetics Calculations Nguyen TL, Stanton JF
7637 - 7658	Evaluated Kinetics of the Reactions of H and CH3 with n-Alkanes: Experiments with n-Butane and a Combustion Model Reaction Network Analysis Manion JA, Sheen DA, Awan IA
7659 - 7667	Computational Study of the Rate Coefficients for the Reactions of NO2 with CH3NHNH, CH3NNH2, and CH2NHNH2 Kanno N, Tani H, Daimon Y, Terashima H, Yoshikawa N, Koshi M
7668 - 7682	Reanalysis of Rate Data for the Reaction CH3 + CH3 -> C2H6 Using Revised Cross Sections and a Linearized Second-Order Master Equation Blitz MA, Green NJB, Shannon RJ, Pilling MJ, Seakins PW, Western CM, Robertson SH
7683 - 7694	Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O-3 and SO2 Takeshita TY, Lindquist BK, Dunning TH
7695 - 7703	Effects of Bond Location on the Ignition and Reaction Pathways of trans-Hexene Isomers Wagnon SW, Barraza-Botet CL, Wooldridge MS
7704 - 7711	Protein Attachment on Nanodiamonds Lin CL, Lin CH, Chang HC, Su MC
7712 - 7723	Rotational Excitations in CO-CO Collisions at Low Temperature: Time-Independent and Multiconfigurational Time-Dependent Hartree Calculations Ndengue SA, Dawes R, Gatti F
7724 - 7733	Resolving Some Paradoxes in the Thermal Decomposition Mechanism of Acetaldehyde Sivaramakrishnan R, Michael JV, Harding LB, Klippenstein SJ
7734 - 7741	Kinetics of Several Oxygen-Containing Carbon-Centered Free Radical Reactions with Nitric Oxide Rissanen MP, Ihlenborg M, Pekkanen TT, Timonen RS
7742 - 7752	A Combined Experimental and Theoretical Study of the Reaction OH+2-Butene in the 400-800 K Temperature Range Antonov IO, Kwok J, Zador J, Sheps L
7753 - 7765	Experimental and Theoretical Study on the OH-Reaction Kinetics and Photochemistry of Acetyl Fluoride (CH3C(O)F), an Atmospheric Degradation Intermediate of HFC-161 (C2H5F) Song XL, Zugner GL, Farkas M, Illes A, Sarzynski D, Rozgonyi T, Wang BS, Dobe S
7766 - 7779	Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen Goldsmith CF, Harding LB, Georgievskii Y, Miller JA, Klippenstein SJ
7780 - 7791	Kinetics of Propargyl Radical Dissociation Klippenstein SJ, Miller JA, Jasper AW
7792 - 7801	Rate Coefficient Determinations for H + NO2 -> OH plus NO from High Pressure Flow Reactor Measurements Haas FM, Dryer FL
7802 - 7809	Pathways for the OH + Cl-2 -> HOCl plus Cl and HOCl plus Cl -> HCl plus ClO Reactions Wang HA, Qiu YD, Czako G, Schaefer HF
7810 - 7837	Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry Ruscic B
7838 - 7846	Thermal Decomposition of NCN: Shock-Tube Study, Quantum Chemical Calculations, and Master-Equation Modeling Busch A, Gonzalez-Garcia N, Lendvay G, Olzmann M
7847 - 7857	Reaction CH3 + CH3 -> C2H6 Studied over the 292-714 K Temperature and 1-100 bar Pressure Ranges Sangwan M, Yan C, Chesnokov EN, Krasnoperov LN
7858 - 7871	Analysis of the Gas Phase Kinetics Active during GaN Deposition from NH3 and Ga(CH3)(3) Ravasio S, Momose T, Fujii K, Shimogaki Y, Sugiyama M, Cavallotti C
7872 - 7893	Thermal Dissociation and Roaming Isomerization of Nitromethane: Experiment and Theory Annesley CJ, Randazzo JB, Klippenstein SJ, Harding LB, Jasper AW, Georgievskii Y, Ruscic B, Tranter RS
7894 - 7904	Dynamics of Na+(Benzene) + Benzene Association and Ensuing Na+(Benzene)(2)* Dissociation Paul AK, Kolaldcandy S, Hase WL
7905 - 7923	Experimental and Modeling Investigation of the Low-Temperature Oxidation of Dimethyl Ether Rodriguez A, Frottier O, Herbinet O, Fournet R, Bounaceur R, Fittschen C, Battin-Leclerc F
7924 - 7939	The Representation and Parametrization of Orthogonal Matrices Shepard R, Brozell SR, Gidofalvi G
7940 - 7950	Spectroscopy and Dynamics of Jet-Cooled Polyynes in a Slit Supersonic Discharge: Sub-Doppler Infrared Studies of Diacetylene HCCCCH Chang CH, Nesbitt DJ