Table of Contents

May 17, 2007
Volume 111, Issue 19
Pages 3673-4115

About the Cover: Facets of James A. Miller's research, from fundamental computational kinetics to flame chemistry. A montage of images representing the impact of Jim Miller's work on physical chemistry and combustion. A representation of the propargyl radical, whose reactions are key to soot formation in hydrocarbon flames, and images of sooting flames (laminar diffusion flames of ethylene (left), JP-8 surrogate (center), and methane (right) burning in air, from Sandia National Laboratories, and a pool fire of a JP-8 surrogate, from the University of Utah test facility) are superimposed on figures taken from several of Jim Miller's publications in the Journal of Physical Chemistry: Miller, J. A.; Kee, R. J. Chemical Nonequilibrium Effects in Hydrogen-Air Laminar Jet Diffusion Flames. J. Phys. Chem. 1977, 81, 2534-2542. Miller, J. A.; Brown, N. J. Dynamics of the Unimolecular Dissociation of HO2. Phase Space Sampling, Microcanonical Rate Coefficients, and Rotational Effects. J. Phys. Chem. 1982, 86, 772-784. Miller, J. A.; Klippenstein, S. J. Theorectical Considerations in the NH2 + NO Reaction. J. Phys. Chem. A 2000, 104, 2061-2069. Miller, J. A.; Klippenstein, S. J. The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. J. Phys. Chem. A 2003, 107, 7783-7799.

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For Selected Content:

James A. Miller Festschrift
Guest Editors: Stephen J. Klippenstein and Craig A. Taatjes

Tribute to James A. Miller

pp 3673–3675
Publication Date (Web): May 10, 2007 (Article)
DOI: 10.1021/jp079513j

My Life and Career (So Far) in Combustion Chemistry

pp 3676–3678
Publication Date (Web): May 10, 2007 (Article)
DOI: 10.1021/jp079504a

Curriculum Vitae of James A. Miller

p 3679
Publication Date (Web): May 10, 2007 (Article)
DOI: 10.1021/jp079506v

Collaborators of James A. Miller

p 3680
Publication Date (Web): May 10, 2007 (Editorial)
DOI: 10.1021/jp0795053
Sponsored Access Sponsored Access

Technical Publications of James A. Miller

pp 3681–3685
Publication Date (Web): May 10, 2007 (Article)
DOI: 10.1021/jp079507n

ARTICLES

OH-Initiated Oxidation of Toluene. 1. Quantum Chemistry Investigation of the Reaction Path

pp 3686–3690
Publication Date (Web): January 18, 2007 (Article)
DOI: 10.1021/jp067112i

OH-Initiated Oxidation of Toluene. 2. Master Equation Simulation of Toluene Oxide Isomerization

pp 3691–3696
Publication Date (Web): January 18, 2007 (Article)
DOI: 10.1021/jp067113a

Isomer-Specific Ultraviolet Spectroscopy of m- and p-Divinylbenzene

pp 3697–3709
Publication Date (Web): March 16, 2007 (Article)
DOI: 10.1021/jp068275+

Flexing the Muscles of m-Divinylbenzene:  Direct Measurement of the Barriers to Conformational Isomerization

pp 3710–3718
Publication Date (Web): March 16, 2007 (Article)
DOI: 10.1021/jp0682762

Computational Study of CO2 Reduction by Amines

pp 3719–3726
Publication Date (Web): December 7, 2006 (Article)
DOI: 10.1021/jp0660076

Enthalpies of Formation, Bond Dissociation Energies and Reaction Paths for the Decomposition of Model Biofuels:  Ethyl Propanoate and Methyl Butanoate

pp 3727–3739
Publication Date (Web): February 8, 2007 (Article)
DOI: 10.1021/jp067413s

The Reaction of n- and i-C4H5 Radicals with Acetylene

pp 3740–3747
Publication Date (Web): April 5, 2007 (Article)
DOI: 10.1021/jp0675126

Thermochemical and Kinetic Analysis of the Thermal Decomposition of Monomethylhydrazine: An Elementary Reaction Mechanism

pp 3748–3760
Publication Date (Web): February 27, 2007 (Article)
DOI: 10.1021/jp067591l

Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation†

pp 3761–3775
Publication Date (Web): February 23, 2007 (Article)
DOI: 10.1021/jp067592d

Analysis of HO2 and OH Formation Mechanisms Using FM and UV Spectroscopy in Dimethyl Ether Oxidation

pp 3776–3788
Publication Date (Web): April 25, 2007 (Article)
DOI: 10.1021/jp067646j

On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals

pp 3789–3801
Publication Date (Web): March 21, 2007 (Article)
DOI: 10.1021/jp0682309

Strange Kinetics of the C2H6 + CN Reaction Explained

pp 3802–3811
Publication Date (Web): March 20, 2007 (Article)
DOI: 10.1021/jp068430k

Reaction of Hydrogen Atoms with Propyne at High Temperatures:  An Experimental and Theoretical Study

pp 3812–3818
Publication Date (Web): March 23, 2007 (Article)
DOI: 10.1021/jp070833c

Thermochemistry of Key Soot Formation Intermediates:  C3H3 Isomers

pp 3819–3830
Publication Date (Web): April 3, 2007 (Article)
DOI: 10.1021/jp0684630

Kinetics of the NCO + HCNO Reaction

pp 3831–3835
Publication Date (Web): December 5, 2006 (Article)
DOI: 10.1021/jp066036g

Theoretical Reinvestigation of the O(3P) + C6H6 Reaction:  Quantum Chemical and Statistical Rate Calculations

pp 3836–3849
Publication Date (Web): January 25, 2007 (Article)
DOI: 10.1021/jp0660886

Determination of the Rate Constant for the OH(X2Π) + OH(X2Π) → O(3P) + H2O Reaction over the Temperature Range 293−373 K

pp 3850–3861
Publication Date (Web): January 25, 2007 (Article)
DOI: 10.1021/jp066359c

Refined Analysis of the Thermal Dissociation of Formaldehyde

pp 3862–3867
Publication Date (Web): February 1, 2007 (Article)
DOI: 10.1021/jp0665675

Analysis of Quantum Yields for the Photolysis of Formaldehyde at λ > 310 nm

pp 3868–3874
Publication Date (Web): February 1, 2007 (Article)
DOI: 10.1021/jp066886w

Effects of Chain Length on the Rates of C−C Bond Dissociation in Linear Alkanes and Polyethylene

pp 3875–3883
Publication Date (Web): April 14, 2007 (Article)
DOI: 10.1021/jp066419e

Relaxation, Incubation, and Dissociation in CO2

pp 3884–3890
Publication Date (Web): February 13, 2007 (Article)
DOI: 10.1021/jp066717b

Measurements and Automated Mechanism Generation Modeling of OH Production in Photolytically Initiated Oxidation of the Neopentyl Radical

pp 3891–3900
Publication Date (Web): April 18, 2007 (Article)
DOI: 10.1021/jp0668549

Determination of Spin−Orbit Branching Fractions in the Photodissociation of Halogenated Hydrocarbons

pp 3901–3906
Publication Date (Web): January 25, 2007 (Article)
DOI: 10.1021/jp0670034

Experimental Study and Detailed Modeling of Toluene Degradation in a Low-Pressure Stoichiometric Premixed CH4/O2/N2 Flame

pp 3907–3921
Publication Date (Web): April 21, 2007 (Article)
DOI: 10.1021/jp067080z

Ab Initio G3-type/Statistical Theory Study of the Formation of Indene in Combustion Flames. I. Pathways Involving Benzene and Phenyl Radical

pp 3922–3931
Publication Date (Web): January 30, 2007 (Article)
DOI: 10.1021/jp067135x

Kinetics of the Reaction of Methyl Radical with Hydroxyl Radical and Methanol Decomposition

pp 3932–3950
Publication Date (Web): March 16, 2007 (Article)
DOI: 10.1021/jp067585p

High-Temperature Rate Constants for CH3OH + Kr → Products, OH + CH3OH → Products, OH + (CH3)2CO → CH2COCH3 + H2O, and OH + CH3 → CH2 + H2O

pp 3951–3958
Publication Date (Web): March 16, 2007 (Article)
DOI: 10.1021/jp0673516

Conversion of C5 into C6 Cyclic Species through the Formation of C7 Intermediates

pp 3959–3969
Publication Date (Web): February 14, 2007 (Article)
DOI: 10.1021/jp067117f

Studies of the Kinetics and Thermochemistry of the Forward and Reverse Reaction Cl + C6H6 = HCl + C6H5

pp 3970–3976
Publication Date (Web): February 7, 2007 (Article)
DOI: 10.1021/jp067212o

Ab Initio Study of the ClO + NH2 Reaction:  Prediction of the Total Rate Constant and Product Branching Ratios

pp 3977–3983
Publication Date (Web): April 19, 2007 (Article)
DOI: 10.1021/jp067178d

Reactions of SO3 with the O/H Radical Pool under Combustion Conditions

pp 3984–3991
Publication Date (Web): March 9, 2007 (Article)
DOI: 10.1021/jp067499p

Chemical Kinetic Study of the Effect of a Biofuel Additive on Jet-A1 Combustion

pp 3992–4000
Publication Date (Web): January 25, 2007 (Article)
DOI: 10.1021/jp067525j

Experimental and Modeling Study of C5H10O2 Ethyl and Methyl Esters

pp 4001–4014
Publication Date (Web): February 7, 2007 (Article)
DOI: 10.1021/jp067582c

Measurements and Modeling of DO2 Formation in the Reactions of C2D5 and C3D7 Radicals with O2

pp 4015–4030
Publication Date (Web): February 23, 2007 (Article)
DOI: 10.1021/jp067602a

Reaction Kinetics of CO + HO2 → Products:  Ab Initio Transition State Theory Study with Master Equation Modeling

pp 4031–4042
Publication Date (Web): March 22, 2007 (Article)
DOI: 10.1021/jp067597a

Experimental and Master Equation Study of the Kinetics of OH + C2H2:  Temperature Dependence of the Limiting High Pressure and Pressure Dependent Rate Coefficients

pp 4043–4055
Publication Date (Web): March 31, 2007 (Article)
DOI: 10.1021/jp067594y

Ab Intio Based Potential Energy Surfaces and Franck−Condon Analysis of Ionization Thresholds of Cyclic-C3H and Linear-C3H

pp 4056–4061
Publication Date (Web): January 25, 2007 (Article)
DOI: 10.1021/jp0676787

High-Temperature Shock Tube Measurements of Methyl Radical Decomposition

pp 4062–4072
Publication Date (Web): February 22, 2007 (Article)
DOI: 10.1021/jp0677187

Alkylation Effects on Strong Collisions of Highly Vibrationally Excited Alkylated Pyridines with CO2

pp 4073–4080
Publication Date (Web): March 21, 2007 (Article)
DOI: 10.1021/jp067743c

Initial Steps of Aromatic Ring Formation in a Laminar Premixed Fuel-Rich Cyclopentene Flame†

pp 4081–4092
Publication Date (Web): February 15, 2007 (Article)
DOI: 10.1021/jp0683317

Isomer-Specific Fuel Destruction Pathways in Rich Flames of Methyl Acetate and Ethyl Formate and Consequences for the Combustion Chemistry of Esters

pp 4093–4101
Publication Date (Web): March 22, 2007 (Article)
DOI: 10.1021/jp068337w

Combustion Modeling and Kinetic Rate Calculations for a Stoichiometric Cyclohexane Flame. 1. Major Reaction Pathways

pp 4102–4115
Publication Date (Web): February 23, 2007 (Article)
DOI: 10.1021/jp068237q
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