Staff Profiles

PROFESSOR JOHN SIMMIE

B.Sc.(LOND) ,D.Phil.(SUSSEX)

Biography

www.combustioninstitute.ie

Peer Reviewed Journals

	Year	Publication
	(2020)	'C2H5NO Isomers: From Acetamide to 1,2-Oxazetidine and Beyond' Simmie, John M. (2020) 'C2H5NO Isomers: From Acetamide to 1,2-Oxazetidine and Beyond'. Journal Of Physical Chemistry A, 126 (6):924-939 [DOI] [Details]
	(2020)	'An Organized Collection of Theoretical Gas-Phase Geometric, Spectroscopic, and Thermochemical Data of Oxygenated Hydrocarbons, CxHyOz (x, y=1, 2; z=1-8), of Relevance to Atmospheric, Astrochemical, and Combustion Sciences' Simmie, JM;Wurmel, J (2020) 'An Organized Collection of Theoretical Gas-Phase Geometric, Spectroscopic, and Thermochemical Data of Oxygenated Hydrocarbons, CxHyOz (x, y=1, 2; z=1-8), of Relevance to Atmospheric, Astrochemical, and Combustion Sciences'. Journal Of Physical And Chemical Reference Data, 49 [DOI] [Details]
	(2020)	'Snakes on the Rungs of Jacob's Ladder: Anomalous Vibrational Spectra from Double-Hybrid DFT Methods' Simmie, JM;Somers, KP (2020) 'Snakes on the Rungs of Jacob's Ladder: Anomalous Vibrational Spectra from Double-Hybrid DFT Methods'. Journal Of Physical Chemistry A, 124 :6899-6902 [DOI] [Details]
	(2020)	'Snakes on the Rungs of Jacob's Ladder: Anomalous Vibrational Spectra from Double-Hybrid DFT Methods' Simmie, J. M.; Somers, K. P. (2020) 'Snakes on the Rungs of Jacob's Ladder: Anomalous Vibrational Spectra from Double-Hybrid DFT Methods'. Journal Of Physical Chemistry A, 124 :6899-6902 [Details]
	(2020)	'An Organized Collection of Theoretical Gas-Phase Geometric, Spectroscopic, and Thermochemical Data of Oxygenated Hydrocarbons, CxHyOz (x, y=1, 2; z=1-8), of Relevance to Atmospheric, Astrochemical, and Combustion Sciences' Simmie, J. M.; Wurmel, J. (2020) 'An Organized Collection of Theoretical Gas-Phase Geometric, Spectroscopic, and Thermochemical Data of Oxygenated Hydrocarbons, CxHyOz (x, y=1, 2; z=1-8), of Relevance to Atmospheric, Astrochemical, and Combustion Sciences'. Journal Of Physical And Chemical Reference Data, 49 (023102):1-169 [Details]
	(1973)	'TESTS OF SHARMAS THEORY OF NEAR RESONANT ENERGY EXCHANGE USING MOLECULES CO2 AND COS' SIMPSON, CJS;GAIT, PD;SIMMIE, JM (1973) 'TESTS OF SHARMAS THEORY OF NEAR RESONANT ENERGY EXCHANGE USING MOLECULES CO2 AND COS'. Chemical Physics Letters, 22 :144-145 [Details]
	(1976)	'VIBRATION-ROTATION COUPLING IN CARBON DIOXIDE HYDROGEN MIXTURES .3. COMPARISON WITH THEORY' SIMPSON, CJSM;GAIT, PD;SIMMIE, JM (1976) 'VIBRATION-ROTATION COUPLING IN CARBON DIOXIDE HYDROGEN MIXTURES .3. COMPARISON WITH THEORY'. Proceedings Of The Royal Society Of London Series A-Mathematical And Physical Sciences, 348 :73-80 [Details]
	(1976)	'VIBRATION-ROTATION ENERGY EXCHANGE IN CARBON DIOXIDE HYDROGEN MIXTURES .2' SIMPSON, CJSM;GAIT, PD;SIMMIE, JM (1976) 'VIBRATION-ROTATION ENERGY EXCHANGE IN CARBON DIOXIDE HYDROGEN MIXTURES .2'. Proceedings Of The Royal Society Of London Series A-Mathematical And Physical Sciences, 348 :57-72 [Details]
	(1976)	'VIBRATIONAL-RELAXATION IN OCS MIXTURES .1. MEASURED RELAXATION-TIMES FOR PURE OCS AND FOR OCS IN MIXTURES WITH HELIUM-4, HELIUM-3, NORMAL-DEUTERIUM, ORTHO-DEUTERIUM, HD, NORMAL-HYDROGEN AND PARA-HYDROGEN' SIMPSON, CJS;GAIT, PD;SIMMIE, JM (1976) 'VIBRATIONAL-RELAXATION IN OCS MIXTURES .1. MEASURED RELAXATION-TIMES FOR PURE OCS AND FOR OCS IN MIXTURES WITH HELIUM-4, HELIUM-3, NORMAL-DEUTERIUM, ORTHO-DEUTERIUM, HD, NORMAL-HYDROGEN AND PARA-HYDROGEN'. Journal Of The Chemical Society-Faraday Transactions Ii, 72 :417-422 [Details]
	(1977)	'VIBRATIONAL DEACTIVATION OF BENDING MODE OF CO2 BY O2 AND BY N2' SIMPSON, CJSM;GAIT, PD;SIMMIE, JM (1977) 'VIBRATIONAL DEACTIVATION OF BENDING MODE OF CO2 BY O2 AND BY N2'. Chemical Physics Letters, 47 :133-136 [Details]
	(1978)	'ALLENE ISOMERIZATION' SIMMIE, JM;MELVIN, D (1978) 'ALLENE ISOMERIZATION'. Journal Of The Chemical Society-Faraday Transactions I, 74 :1337-1338 [Details]
	(1978)	'KINETIC STUDY OF A RETRO DIELS-ALDER REACTION IN A SINGLE-PULSE SHOCK-TUBE - DECYCLIZATION OF 1-METHYLCYCLOHEX-1-ENE' SIMMIE, JM (1978) 'KINETIC STUDY OF A RETRO DIELS-ALDER REACTION IN A SINGLE-PULSE SHOCK-TUBE - DECYCLIZATION OF 1-METHYLCYCLOHEX-1-ENE'. International Journal Of Chemical Kinetics, 10 :227-231 [Details]
	(1986)	'X-RAY CRYSTAL-STRUCTURE OF THE MESOMERIC BETAINE, - 2-METHYL-6(-P-BROMOPHENYL) [1,2,4]TRIAZOLO[4,3-D]TETRAZOLE - A COMMENT ON NMR N-METHYL SHIFT CORRELATIONS' BUTLER, RN;CUNNINGHAM, D;MCARDLE, P;SIMMIE, JM (1986) 'X-RAY CRYSTAL-STRUCTURE OF THE MESOMERIC BETAINE, - 2-METHYL-6(-P-BROMOPHENYL) [1,2,4]TRIAZOLO[4,3-D]TETRAZOLE - A COMMENT ON NMR N-METHYL SHIFT CORRELATIONS'. Journal Of Chemical Research-S, :38-39 [Details]
	(1988)	'THE REACTIONS OF SULFURYL CHLORIDE WITH [FE2(ETA-C5H5)2(CO)4-N(CNME)N] (N = 0, 1, 2 AND 4) AND RELATED COMPLEXES - THE CRYSTAL-STRUCTURE OF [FE(ETA-5-C9H7)(CO)3][FECL4]' MANNING, AR;MCNALLY, G;CUNNINGHAM, D;MCARDLE, P;SIMMIE, JM (1988) 'THE REACTIONS OF SULFURYL CHLORIDE WITH [FE2(ETA-C5H5)2(CO)4-N(CNME)N] (N = 0, 1, 2 AND 4) AND RELATED COMPLEXES - THE CRYSTAL-STRUCTURE OF [FE(ETA-5-C9H7)(CO)3][FECL4]'. Journal Of Organometallic Chemistry, 338 :383-392 [Details]
	(1989)	'THE TASTE OF MONOSUBSTITUTED PHENYLSULFAMATES' SPILLANE, WJ;SHEAHAN, MB;SIMMIE, JM;CUNNINGHAM, D;MCARDLE, P;HIGGINS, T (1989) 'THE TASTE OF MONOSUBSTITUTED PHENYLSULFAMATES'. Journal Of The Chemical Society-Chemical Communications, :545-547 [Details]
	(1991)	'HIGH-TEMPERATURE OXIDATION OF ETHANOL .2. KINETIC MODELING' DUNPHY, MP;PATTERSON, PM;SIMMIE, JM (1991) 'HIGH-TEMPERATURE OXIDATION OF ETHANOL .2. KINETIC MODELING'. Journal Of The Chemical Society-Faraday Transactions, 87 :2549-2559 [Details]
	(1997)	'The ignition of oxetane in shock waves and oxidation in a jet-stirred reactor: An experimental and kinetic modeling study' Dagaut, P;Cathonnet, M;McGuinness, M;Simmie, JM (1997) 'The ignition of oxetane in shock waves and oxidation in a jet-stirred reactor: An experimental and kinetic modeling study'. Combustion And Flame, 110 :409-417 [Details]
	(1998)	'Quantitative structure-activity relationship studies of sulfamates RNHSO3Na: Distinction between sweet, sweet-bitter, and bitter molecules' Drew, MGB;Wilden, GRH;Spillane, WJ;Walsh, RM;Ryder, CA;Simmie, JM (1998) 'Quantitative structure-activity relationship studies of sulfamates RNHSO3Na: Distinction between sweet, sweet-bitter, and bitter molecules'. Journal Of Agricultural And Food Chemistry, 46 :3016-3026 [Details]
	(2001)	'Simulation of methane autoignition in a rapid compression machine with creviced pistons' Brett, L;MacNamara, J;Musch, P;Simmie, JM (2001) 'Simulation of methane autoignition in a rapid compression machine with creviced pistons'. Combustion And Flame, 124 :326-329 [Details]
	(1991)	'HIGH-TEMPERATURE OXIDATION OF ETHANOL .1. IGNITION DELAYS IN SHOCK-WAVES' DUNPHY, MP;SIMMIE, JM (1991) 'HIGH-TEMPERATURE OXIDATION OF ETHANOL .1. IGNITION DELAYS IN SHOCK-WAVES'. Journal Of The Chemical Society-Faraday Transactions, 87 :1691-1696 [Details]
	(1991)	'COMBUSTION OF METHYL TERT-BUTYL ETHER .1. IGNITION IN SHOCK-WAVES' DUNPHY, MP;SIMMIE, JM (1991) 'COMBUSTION OF METHYL TERT-BUTYL ETHER .1. IGNITION IN SHOCK-WAVES'. Combustion And Flame, 85 :489-498 [Details]
	(1997)	'The ignition and oxidation of tetrahydropyran: Experiments and kinetic modeling' Dagaut, P;McGuinness, M;Simmie, JM;Cathonnet, M (1997) 'The ignition and oxidation of tetrahydropyran: Experiments and kinetic modeling'. Combustion Science And Technology, 129 :1-16 [Details]
	(1995)	'Acetaldehyde oxidation in a JSR and ignition in shock waves: Experimental and comprehensive kinetic modeling' Dagaut, P;Reuillon, M;Voisin, D;Cathonnet, M;McGuinness, M;Simmie, JM (1995) 'Acetaldehyde oxidation in a JSR and ignition in shock waves: Experimental and comprehensive kinetic modeling'. Combustion Science And Technology, 107 :301-316 [Details]
	(1996)	'High-temperature oxidation of ethylene oxide in shock waves' Wurmel, J;McGuinness, M;Simmie, JM (1996) 'High-temperature oxidation of ethylene oxide in shock waves'. Journal Of The Chemical Society-Faraday Transactions, 92 :715-721 [Details]
	(1996)	'The oxidation of ethylene oxide in a jet-stirred reactor and its ignition in shock waves' Dagaut, P;Voisin, D;Cathonnet, M;McGuinness, M;Simmie, JM (1996) 'The oxidation of ethylene oxide in a jet-stirred reactor and its ignition in shock waves'. Combustion And Flame, 106 :62-68 [Details]
	(2001)	'Burning velocities of dimethyl ether and air' Daly, CA;Simmie, JM;Wurmel, J;Djebaili, N;Paillard, C (2001) 'Burning velocities of dimethyl ether and air'. Combustion And Flame, 125 :1329-1340 [Details]
	(2001)	'Oxidation of dimethoxymethane in a jet-stirred reactor' Daly, CA;Simmie, JM;Dagaut, P;Cathonnet, M (2001) 'Oxidation of dimethoxymethane in a jet-stirred reactor'. Combustion And Flame, 125 :1106-1117 [Details]
	(2002)	'Modelling gas motion in a rapid-compression machine' Meere, MG;Gleeson, B;Simmie, JM (2002) 'Modelling gas motion in a rapid-compression machine'. Journal Of Engineering Mathematics, 44 :57-82 [Details]
	(2003)	'The high temperature oxidation of pyrrole and pyridine; ignition delay times measured behind reflected shock waves' MacNamara, JP;Simmie, JM (2003) 'The high temperature oxidation of pyrrole and pyridine; ignition delay times measured behind reflected shock waves'. Combustion And Flame, 133 :231-239 [DOI] [Details]
	(2003)	'Ignition of alkyl nitrate/oxygen/argon mixtures in shock waves and comparisons with alkanes and amines' Toland, A;Simmie, JM (2003) 'Ignition of alkyl nitrate/oxygen/argon mixtures in shock waves and comparisons with alkanes and amines'. Combustion And Flame, 132 :556-564 [DOI] [Details]
	(2004)	'The comparison of detailed chemical kinetic mechanisms: Application to the combustion of methane' Rolland, S;Simmie, JM (2004) 'The comparison of detailed chemical kinetic mechanisms: Application to the combustion of methane'. International Journal Of Chemical Kinetics, 36 :467-471 [DOI] [Details]
	(2004)	'A comprehensive modeling study of hydrogen oxidation' O Conaire, M;Curran, HJ;Simmie, JM;Pitz, WJ;Westbrook, CK (2004) 'A comprehensive modeling study of hydrogen oxidation'. International Journal Of Chemical Kinetics, 36 :603-622 [DOI] [Details]
	(2005)	'Autoignition of heptanes; Experiments and modeling' Smith, JM;Simmie, JM;Curran, HJ (2005) 'Autoignition of heptanes; Experiments and modeling'. International Journal Of Chemical Kinetics, 37 :728-736 [DOI] [Details]
	(2005)	'CFD studies of a twin-piston rapid compression machine' Wurmel, J;Simmie, JM (2005) 'CFD studies of a twin-piston rapid compression machine'. Combustion And Flame, 141 :417-430 [DOI] [Details]
	(2005)	'The comparison of detailed chemical kinetic mechanisms; forward versus reverse rates with CHEMRev' Rolland, S;Simmie, JM (2005) 'The comparison of detailed chemical kinetic mechanisms; forward versus reverse rates with CHEMRev'. International Journal Of Chemical Kinetics, 37 :119-125 [DOI] [Details]
	(2005)	'Automatic comparison of thermodynamic data for species in detailed chemical kinetic modeling' Simmie, JM;Rolland, S;Ryder, E (2005) 'Automatic comparison of thermodynamic data for species in detailed chemical kinetic modeling'. International Journal Of Chemical Kinetics, 37 :341-345 [DOI] [Details]
	(2006)	'Experimental and modeling study of methyl cyclohexane pyrolysis and oxidation' Orme, JP;Curran, HJ;Simmie, JM (2006) 'Experimental and modeling study of methyl cyclohexane pyrolysis and oxidation'. Journal Of Physical Chemistry A, 110 :114-131 [DOI] [Details]
	(2018)	'Barriometry --- an enhanced database of accurate barrier heights for gas-phase reactions' Bun Chan and John M. Simmie (2018) 'Barriometry --- an enhanced database of accurate barrier heights for gas-phase reactions'. Physical Chemistry Chemical Physics, [DOI] [Details]
	(2018)	'Barriometry - an enhanced database of accurate barrier heights for gas-phase reactions' Chan, B;Simmie, JM (2018) 'Barriometry - an enhanced database of accurate barrier heights for gas-phase reactions'. Physical Chemistry Chemical Physics : Pccp, 20 :10732-10740 [DOI] [Details]
	(2017)	'Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by O-3(2); Implications for Combustion Modeling and Simulation' Zhou, CW;Simmie, JM;Somers, KP;Goldsmith, CF;Curran, HJ (2017) 'Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by O-3(2); Implications for Combustion Modeling and Simulation'. Journal Of Physical Chemistry A, 121 :1890-1899 [DOI] [Details]
	(2017)	'H-Atom Abstraction Reactions by Ground-State Ozone from Saturated Oxygenates' Wurmel, J;Simmie, JM (2017) 'H-Atom Abstraction Reactions by Ground-State Ozone from Saturated Oxygenates'. Journal Of Physical Chemistry A, 121 :8053-8060 [DOI] [Details]
	(2017)	'H-atom Abstraction Reactions by Ground State Ozone from Saturated Oxygenates' Judith Wurmel and John M. Simmie (2017) 'H-atom Abstraction Reactions by Ground State Ozone from Saturated Oxygenates'. J. Phys. Chem. A, [DOI] [Details]
	(2017)	'Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modelling and Simulation' Zhou, Chong-Wen; Simmie, John M.; Somers, Kieran; Goldsmith, C. Franklin; Curran, Henry (2017) 'Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modelling and Simulation'. J. Phys. Chem. A, [DOI] [ARAN Link] [Details]
	(2016)	'Modeling Nitrogen Species as Pollutants: Thermochemical Influences' Bugler, J;Somers, KP;Simmie, JM;Guthe, F;Curran, HJ (2016) 'Modeling Nitrogen Species as Pollutants: Thermochemical Influences'. Journal Of Physical Chemistry A, 120 :7192-7197 [DOI] [ARAN Link] [Details]
	(2016)	'An experimental and kinetic modeling study of gamma-valerolactone pyrolysis' De Bruycker, R;Carstensen, HH;Reyniers, MF;Marin, GB;Simmie, JM;Van Geem, KM (2016) 'An experimental and kinetic modeling study of gamma-valerolactone pyrolysis'. Combustion And Flame, 164 :183-200 [DOI] [Details]
	(2016)	'Validation of a Database of Formation Enthalpies and of Mid-Level Model Chemistries' Simmie, JM;Sheahan, JN (2016) 'Validation of a Database of Formation Enthalpies and of Mid-Level Model Chemistries'. Journal Of Physical Chemistry A, 120 :7370-7384 [DOI] [Details]
	(2016)	'Toward the Development of a Fundamentally Based Chemical Model for Cyclopentanone: High-Pressure-Limit Rate Constants for H Atom Abstraction and Fuel Radical Decomposition' Zhou, CW;Simmie, JM;Pitz, WJ;Curran, HJ (2016) 'Toward the Development of a Fundamentally Based Chemical Model for Cyclopentanone: High-Pressure-Limit Rate Constants for H Atom Abstraction and Fuel Radical Decomposition'. Journal Of Physical Chemistry A, 120 :7037-7044 [DOI] [ARAN Link] [Details]
	(2015)	'Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1-C5 oxygenates' El-Nahas, AM,Simmie, JM,Mangood, AH,Hirao, K,Song, JW,Watson, MA,Taketsugu, T,Koga, N (2015) 'Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1-C5 oxygenates'. Molecular Physics, 113 :1630-1635 [DOI] [Details]
	(2015)	'Pyrolysis Pathways of the Furanic Ether 2-Methoxyfuran' Urness, KN,Guan, Q,Troy, TP,Ahmed, M,Daily, JW,Ellison, GB,Simmie, JM (2015) 'Pyrolysis Pathways of the Furanic Ether 2-Methoxyfuran'. Journal Of Physical Chemistry A, 119 :9962-9977 [DOI] [Details]
	(2015)	'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 (2015) 'Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies'. Journal Of Physical Chemistry A, 119 :7235-7246 [DOI] [Details]
	(2015)	'A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)' Simmie, JM (2015) 'A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)'. Journal Of Physical Chemistry A, 119 :10511-10526 [DOI] [Details]
	(2015)	'Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals' Somers, KP,Simmie, JM (2015) 'Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals'. Journal Of Physical Chemistry A, 119 :8922-8933 [DOI] [Details]
	(2015)	'Thermal Decomposition of 2(3H) and 2(5H) Furanones: Theoretical Aspects' Wurmel, J,Simmie, JM,Losty, MM,McKenna, CD (2015) 'Thermal Decomposition of 2(3H) and 2(5H) Furanones: Theoretical Aspects'. Journal Of Physical Chemistry A, 119 :6919-6927 [DOI] [Details]
	(2015)	'Experimental and computational study of the initial decomposition of gamma-valerolactone' De Bruycker, R,Carstensen, HH,Simmie, JM,Van Geem, KM,Marin, GB (2015) 'Experimental and computational study of the initial decomposition of gamma-valerolactone'. Proceedings Of The Combustion Institute, 35 :515-523 [DOI] [Details]
	(2015)	'Critical Evaluation of Thermochemical Properties of C-1-C-4 Species: Updated Group-Contributions to Estimate Thermochemical Properties' Burke, SM,Simmie, JM,Curran, HJ (2015) 'Critical Evaluation of Thermochemical Properties of C-1-C-4 Species: Updated Group-Contributions to Estimate Thermochemical Properties'. Journal Of Physical And Chemical Reference Data, 44 [DOI] [ARAN Link] [Details]
	(2014)	'Thermochemistry of C7H16 to C10H22 Alkane Isomers: Primary, Secondary, and Tertiary C-H Bond Dissociation Energies and Effects of Branching' Hudzik, JM,Bozzelli, JW,Simmie, JM (2014) 'Thermochemistry of C7H16 to C10H22 Alkane Isomers: Primary, Secondary, and Tertiary C-H Bond Dissociation Energies and Effects of Branching'. Journal Of Physical Chemistry A, 118 :9364-9379 [DOI] [Details]
	(2014)	'Thermochemistry and Kinetics of Angelica and Cognate Lactones' Wurmel, J,Simmie, JM (2014) 'Thermochemistry and Kinetics of Angelica and Cognate Lactones'. Journal Of Physical Chemistry A, 118 :4172-4183 [DOI] [Details]
	(2014)	'The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study' Somers, KP,Simmie, JM,Metcalfe, WK,Curran, HJ (2014) 'The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study'. Physical Chemistry Chemical Physics, 16 :5349-5367 [DOI] [ARAN Link] [Details]
	(2014)	'Combined Experimental and Theoretical Study of the Reactivity of γ-Butyro- and Related Lactones, with the OH Radical at Room Temperature' Ian Barnes (Bergische Univerität Wuppertal), Stefan Kirschbaum (Wuppertal), and John M. Simmie (2014) 'Combined Experimental and Theoretical Study of the Reactivity of γ-Butyro- and Related Lactones, with the OH Radical at Room Temperature'. Journal Of Physical Chemistry A, 118 (27):5013-5019 [Details]
	(2013)	'A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation' Somers, KP;Simmie, JM;Gillespie, F;Conroy, C;Black, G;Metcalfe, WK;Battin-Leclerc, F;Dirrenberger, P;Herbinet, O;Glaude, PA;Dagaut, P;Togbe, C;Yasunaga, K;Fernandes, RX;Lee, C;Tripathi, R;Curran, HJ (2013) 'A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation'. Combustion And Flame, 160 :2291-2318 [DOI] [Details]
	(2013)	'Theoretical kinetics for the decomposition of iso-butanol and related (CH3)(2) (C) over dotH plus (C) over dotH(2)OH reactions' Zhou, CW,Klippenstein, SJ,Simmie, JM,Curran, HJ (2013) 'Theoretical kinetics for the decomposition of iso-butanol and related (CH3)(2) (C) over dotH plus (C) over dotH(2)OH reactions'. Proceedings Of The Combustion Institute, 34 :501-509 [DOI] [Details]
	(2013)	'Cleaner Combustion Developing Detailed Chemical Kinetic Models Introduction' Battin-Leclerc, F;Blurock, E;Simmie, JM;Alzueta, MU;Tomlin, AS;Olzmann, M (2013) 'Cleaner Combustion Developing Detailed Chemical Kinetic Models Introduction'. Cleaner Combustion: Developing Detailed Chemical Kinetic Models, :1-14 [DOI] [Details]
	(2013)	'A Quantum Chemical Study of the Abnormal Reactivity of 2-Methoxyfuran' Simmie, JM;Somers, KP;Yasunaga, K;Curran, HJ (2013) 'A Quantum Chemical Study of the Abnormal Reactivity of 2-Methoxyfuran'. International Journal Of Chemical Kinetics, 45 :531-541 [DOI] [Details]
	(2013)	'The reaction of 2,5-dimethylfuran with hydrogen atoms - An experimental and theoretical study' Friese, P;Simmie, JM;Olzmann, M (2013) 'The reaction of 2,5-dimethylfuran with hydrogen atoms - An experimental and theoretical study'. Proceedings Of The Combustion Institute, 34 :233-239 [DOI] [Details]
	(2013)	'A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation' Somers, KP;Simmie, JM;Gillespie, F;Burke, U;Connolly, J;Metcalfe, WK;Battin-Leclerc, F;Dirrenberger, P;Herbinet, O;Glaude, PA;Curran, HJ (2013) 'A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation'. Proceedings Of The Combustion Institute, 34 :225-232 [DOI] [Details]
	(2013)	'Harmonising Production, Properties and Environmental Consequences of Liquid Transport Fuels from Biomass2,5-Dimethylfuran as a Case Study' Simmie, JM;Wurmel, J (2013) 'Harmonising Production, Properties and Environmental Consequences of Liquid Transport Fuels from Biomass2,5-Dimethylfuran as a Case Study'. Chemsuschem, 6 :36-41 [DOI] [Details]
	(2013)	'Theoretical kinetics for the decomposition of iso-butanol and related $\mathrm{(CH3)(2)\dot{C}H}$ plus $\mathrm{\dot{C}H_2OH}$ reactions' Zhou, C. W.,Klippenstein, S. J.,Simmie, J. M.,Curran, H. J. (2013) 'Theoretical kinetics for the decomposition of iso-butanol and related $\mathrm{(CH3)(2)\dot{C}H}$ plus $\mathrm{\dot{C}H_2OH}$ reactions'. Proc. Combust. Inst, 34 :501-509 [Details]
	(2013)	'A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation' Somers, K. P.,Simmie, J. M.,Gillespie, F.,Burke, U.,Connolly, J.,Metcalfe, W. K.,Battin-Leclerc, F.,Dirrenberger, P.,Herbinet, O.,Glaude, P. A.,Curran, H. J. (2013) 'A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation'. Proc. Combust. Inst, 34 :225-232 [Details]
	(2013)	'Harmonising Production, Properties and Environmental Consequences of Liquid Transport Fuels from Biomassâ€”2,5-Dimethylfuran as a Case Study' Simmie, John M.,WÃ¼rmel, Judith (2013) 'Harmonising Production, Properties and Environmental Consequences of Liquid Transport Fuels from Biomassâ€”2,5-Dimethylfuran as a Case Study'. ChemSusChem, 6 (11):36-41 [Details]
	(2013)	'Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study' Simmie, John M.,Somers, Kieran P.,Metcalfe, Wayne K.,Curran, Henry J. (2013) 'Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study'. J. Chem. Thermodyn, 58 :117-128 [Details]
	(2013)	'Rate constants of hydrogen abstraction by methyl radical from n-butanol and a comparison of CanTherm, MultiWell and Variflex' Katsikadakos, D.,Zhou, C. W.,Simmie, J. M.,Curran, H. J.,Hunt, P. A.,Hardalupas, Y.,Taylor, Amkp (2013) 'Rate constants of hydrogen abstraction by methyl radical from n-butanol and a comparison of CanTherm, MultiWell and Variflex'. Proc. Combust. Inst, 34 :483-491 [Details]
	(2013)	'The reaction of 2,5-dimethylfuran with hydrogen atoms - An experimental and theoretical study' Friese, P.,Simmie, J. M.,Olzmann, M. (2013) 'The reaction of 2,5-dimethylfuran with hydrogen atoms - An experimental and theoretical study'. Proc. Combust. Inst, 34 :233-239 [Details]
	(2013)	'An experimental and modeling study of the shock tube ignition of a mixture of n-heptane and n-propylbenzene as a surrogate for a large alkyl benzene' Darcy, D.,Mehl, M.,Simmie, J. M.,Wurmel, J.,Metcalfe, W. K.,Westbrook, C. K.,Pitz, W. J.,Curran, H. J. (2013) 'An experimental and modeling study of the shock tube ignition of a mixture of n-heptane and n-propylbenzene as a surrogate for a large alkyl benzene'. Proc. Combust. Inst, 34 :411-418 [Details]
	(2013)	'A Quantum Chemical Study of the Abnormal Reactivity of 2-Methoxyfuran' Simmie, JM,Somers, KP,Yasunaga, K,Curran, HJ (2013) 'A Quantum Chemical Study of the Abnormal Reactivity of 2-Methoxyfuran'. International Journal Of Chemical Kinetics, 45 :531-541 [DOI] [Details]
	(2013)	'A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation' Somers, KP,Simmie, JM,Gillespie, F,Conroy, C,Black, G,Metcalfe, WK,Battin-Leclerc, F,Dirrenberger, P,Herbinet, O,Glaude, PA,Dagaut, P,Togbe, C,Yasunaga, K,Fernandes, RX,Lee, C,Tripathi, R,Curran, HJ (2013) 'A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation'. Combustion And Flame, 160 :2291-2318 [DOI] [Details]
	(2013)	'An experimental and modeling study of the shock tube ignition of a mixture of n-heptane and n-propylbenzene as a surrogate for a large alkyl benzene' Darcy, D,Mehl, M,Simmie, JM,Wurmel, J,Metcalfe, WK,Westbrook, CK,Pitz, WJ,Curran, HJ (2013) 'An experimental and modeling study of the shock tube ignition of a mixture of n-heptane and n-propylbenzene as a surrogate for a large alkyl benzene'. Proceedings Of The Combustion Institute, 34 :411-418 [DOI] [ARAN Link] [Details]
	(2013)	'Rate constants of hydrogen abstraction by methyl radical from n-butanol and a comparison of CanTherm, MultiWell and Variflex' Katsikadakos, D,Zhou, CW,Simmie, JM,Curran, HJ,Hunt, PA,Hardalupas, Y,Taylor, AMKP (2013) 'Rate constants of hydrogen abstraction by methyl radical from n-butanol and a comparison of CanTherm, MultiWell and Variflex'. Proceedings Of The Combustion Institute, 34 :483-491 [DOI] [Details]
	(2013)	'Specificities Related to Detailed Kinetic Models for the Combustion of Oxygenated Fuels Components' Battin-Leclerc, F,Curran, H,Faravelli, T,Glaude, PA,BattinLeclerc, F,Simmie, JM,Blurock, E (2013) 'Specificities Related to Detailed Kinetic Models for the Combustion of Oxygenated Fuels Components'. Cleaner Combustion: Developing Detailed Chemical Kinetic Models, :93-109 [DOI] [Details]
	(2013)	'Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study' Simmie, JM,Somers, KP,Metcalfe, WK,Curran, HJ (2013) 'Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study'. Journal Of Chemical Thermodynamics, 58 :117-128 [DOI] [Details]
	(2013)	'Cleaner Combustion Developing Detailed Chemical Kinetic Models Introduction' Battin-Leclerc, F,Blurock, E,Simmie, JM,Alzueta, MU,Tomlin, AS,Olzmann, M,BattinLeclerc, F,Simmie, JM,Blurock, E (2013) 'Cleaner Combustion Developing Detailed Chemical Kinetic Models Introduction'. Cleaner Combustion: Developing Detailed Chemical Kinetic Models, :1-14 [DOI] [Details]
	(2013)	'Cleaner Combustion Developing Detailed Chemical Kinetic Models Preface' Battin-Leclerc, F;Simmie, JM;Blurock, E (2013) 'Cleaner Combustion Developing Detailed Chemical Kinetic Models Preface'. Cleaner Combustion: Developing Detailed Chemical Kinetic Models, [Details]
	(2012)	'Experimental and modeling study of the oxidation of n-butylbenzene' Husson, B;Bounaceur, R;Tanaka, K;Ferrari, M;Herbinet, O;Glaude, PA;Fournet, R;Battin-Leclerc, F;Crochet, M;Vanhove, G;Minetti, R;Tobin, CJ;Yasunaga, K;Simmie, JM;Curran, HJ;Niass, T;Mathieu, O;Ahmed, SS (2012) 'Experimental and modeling study of the oxidation of n-butylbenzene'. Combustion And Flame, 159 :1399-1416 [DOI] [Details]
	(2012)	'A shock tube and chemical kinetic modeling study of the pyrolysis and oxidation of butanols' Yasunaga, K;Mikajiri, T;Sarathy, SM;Koike, T;Gillespie, F;Nagy, T;Simmie, JM;Curran, HJ (2012) 'A shock tube and chemical kinetic modeling study of the pyrolysis and oxidation of butanols'. Combustion And Flame, 159 :2009-2027 [DOI] [Details]
	(2012)	'High-Level ab Initio Enthalpies of Formation of 2,5-Dimethylfuran, 2-Methylfuran, and Furan' Feller, D;Simmie, JM (2012) 'High-Level ab Initio Enthalpies of Formation of 2,5-Dimethylfuran, 2-Methylfuran, and Furan'. Journal Of Physical Chemistry A, 116 :11768-11775 [DOI] [Details]
	(2012)	'Experimental and modeling study of the oxidation of n-butylbenzene' Husson, B,Bounaceur, R,Tanaka, K,Ferrari, M,Herbinet, O,Glaude, PA,Fournet, R,Battin-Leclerc, F,Crochet, M,Vanhove, G,Minetti, R,Tobin, CJ,Yasunaga, K,Simmie, JM,Curran, HJ,Niass, T,Mathieu, O,Ahmed, SS (2012) 'Experimental and modeling study of the oxidation of n-butylbenzene'. Combustion And Flame, 159 :1399-1416 [DOI] [Details]
	(2012)	'Rate constants for hydrogen abstraction by H(O) over dot (2) from n-butanol' Zhou, CW,Simmie, JM,Curran, HJ (2012) 'Rate constants for hydrogen abstraction by H(O) over dot (2) from n-butanol'. International Journal Of Chemical Kinetics, 44 :155-164 [DOI] [Details]
	(2012)	'A shock tube and chemical kinetic modeling study of the pyrolysis and oxidation of butanols' Yasunaga, K,Mikajiri, T,Sarathy, SM,Koike, T,Gillespie, F,Nagy, T,Simmie, JM,Curran, HJ (2012) 'A shock tube and chemical kinetic modeling study of the pyrolysis and oxidation of butanols'. Combustion And Flame, 159 :2009-2027 [DOI] [Details]
	(2012)	'Kinetics and Thermochemistry of 2,5-Dimethyltetrahydrofuran and Related Oxolanes: Next Next-Generation Biofuels' Simmie, JM (2012) 'Kinetics and Thermochemistry of 2,5-Dimethyltetrahydrofuran and Related Oxolanes: Next Next-Generation Biofuels'. Journal Of Physical Chemistry A, 116 :4528-4538 [DOI] [Details]
	(2012)	'A high pressure shock tube study of n-propylbenzene oxidation and its comparison with n-butylbenzene' Darcy, D,Tobin, CJ,Yasunaga, K,Simmie, JM,Wurmel, J,Metcalfe, WK,Niass, T,Ahmed, SS,Westbrook, CK,Curran, HJ (2012) 'A high pressure shock tube study of n-propylbenzene oxidation and its comparison with n-butylbenzene'. Combustion And Flame, 159 :2219-2232 [DOI] [Details]
	(2012)	'High-Level ab Initio Enthalpies of Formation of 2,5-Dimethylfuran, 2-Methylfuran, and Furan' Feller, D,Simmie, JM (2012) 'High-Level ab Initio Enthalpies of Formation of 2,5-Dimethylfuran, 2-Methylfuran, and Furan'. Journal Of Physical Chemistry A, 116 :11768-11775 [DOI] [Details]
	(2011)	'Reduction of a detailed kinetic model for the ignition of methane/propane mixtures at gas turbine conditions using simulation error minimization methods' Zsely, IG;Nagy, T;Simmie, JM;Curran, HJ (2011) 'Reduction of a detailed kinetic model for the ignition of methane/propane mixtures at gas turbine conditions using simulation error minimization methods'. Combustion And Flame, 158 :1469-1479 [DOI] [Details]
	(2011)	'Ab initio and kinetic study of the reaction of ketones with OH for T=500-2000 K. Part I: hydrogen-abstraction from H3CC(O)CH3-x(CH3)(x), x=0 -> 2' Zhou, CW;Simmie, JM;Curran, HJ (2011) 'Ab initio and kinetic study of the reaction of ketones with OH for T=500-2000 K. Part I: hydrogen-abstraction from H3CC(O)CH3-x(CH3)(x), x=0 -> 2'. Physical Chemistry Chemical Physics : Pccp, 13 :11175-11192 [DOI] [Details]
	(2011)	'Ab Initio Study of the Decomposition of 2,5-Dimethylfuran' Simmie, JM;Metcalfe, WK (2011) 'Ab Initio Study of the Decomposition of 2,5-Dimethylfuran'. Journal Of Physical Chemistry A, 115 :8877-8888 [DOI] [Details]
	(2011)	'Ab initio and kinetic study of the reaction of ketones with OH for T = 500-2000 K. Part I: Hydrogen-abstraction from H3CC(O)CH 3-x(CH3)x, x = 0 ? 2' Zhou, C.-W., Simmie, J.M., Curran,H.J. (2011) 'Ab initio and kinetic study of the reaction of ketones with OH for T = 500-2000 K. Part I: Hydrogen-abstraction from H3CC(O)CH 3-x(CH3)x, x = 0 ? 2'. Physical Chemistry Chemical Physics, 13 (23) [Details]
	(2011)	'Reduction of a detailed kinetic model for the ignition of methane/propane mixtures at gas turbine conditions using simulation error minimization methods' Zsely, IG,Nagy, T,Simmie, JM,Curran, HJ (2011) 'Reduction of a detailed kinetic model for the ignition of methane/propane mixtures at gas turbine conditions using simulation error minimization methods'. Combustion And Flame, 158 :1469-1479 [DOI] [Details]
	(2011)	'Detailed chemical kinetic mechanisms of ethyl methyl, methyl tert-butyl and ethyl tert-butyl ethers: The importance of uni-molecular elimination reactions' Yasunaga, K,Simmie, JM,Curran, HJ,Koike, T,Takahashi, O,Kuraguchi, Y,Hidaka, Y (2011) 'Detailed chemical kinetic mechanisms of ethyl methyl, methyl tert-butyl and ethyl tert-butyl ethers: The importance of uni-molecular elimination reactions'. Combustion And Flame, 158 :1032-1036 [DOI] [Details]
	(2011)	'Rate constants for hydrogen-abstraction by ?H from n-butanol' Zhou,C.-W., Simmie, J.M., Curran, H.J. (2011) 'Rate constants for hydrogen-abstraction by ?H from n-butanol'. Combustion and Flame, 158 (4) [Details]
	(2011)	'Ab Initio Study of the Decomposition of 2,5-Dimethylfuran' Simmie, JM,Metcalfe, WK (2011) 'Ab Initio Study of the Decomposition of 2,5-Dimethylfuran'. Journal Of Physical Chemistry A, 115 :8877-8888 [DOI] [Details]
	(2011)	'Ab initio and kinetic study of the reaction of ketones with OH for T=500-2000 K. Part I: hydrogen-abstraction from H3CC(O)CH3-x(CH3)(x), x=0 -> 2' Zhou, CW,Simmie, JM,Curran, HJ (2011) 'Ab initio and kinetic study of the reaction of ketones with OH for T=500-2000 K. Part I: hydrogen-abstraction from H3CC(O)CH3-x(CH3)(x), x=0 -> 2'. Physical Chemistry Chemical Physics, 13 :11175-11192 [DOI] [Details]
	(2011)	'Rate constants for hydrogen-abstraction by (O) over dotH from n-butanol' Zhou, CW,Simmie, JM,Curran, HJ (2011) 'Rate constants for hydrogen-abstraction by (O) over dotH from n-butanol'. Combustion And Flame, 158 :726-731 [DOI] [Details]
	(2011)	'Detailed Chemical Kinetic Mechanisms of Ethyl Methyl, Methyl tert-Butyl, and Ethyl tert-Butyl Ethers: The Importance of Unimolecular Elimination Reactions' Yasunaga,K., Simmie,J.M., Curran, H.J., Koike,T., Takahashi,O., Kuraguchi,Y., Hidaka,Y. (2011) 'Detailed Chemical Kinetic Mechanisms of Ethyl Methyl, Methyl tert-Butyl, and Ethyl tert-Butyl Ethers: The Importance of Unimolecular Elimination Reactions'. Combustion and Flame, 158 (6):1032-1036 [DOI] [Details]
	(2010)	'Hydrogen Abstraction from n-Butanol by the Hydroxyl Radical: High Level Ab Initio Study of the Relative Significance of Various Abstraction Channels and the Role of Weakly Bound Intermediates' Moc, J;Simmie, JM (2010) 'Hydrogen Abstraction from n-Butanol by the Hydroxyl Radical: High Level Ab Initio Study of the Relative Significance of Various Abstraction Channels and the Role of Weakly Bound Intermediates'. Journal Of Physical Chemistry A, 114 :5558-5564 [DOI] [Details]
	(2010)	'Experimental and Chemical Kinetic Modeling Study of 3-Pentanone Oxidation' Serinyel, Z,Chaumeix, N,Black, G,Simmie, JM,Curran, HJ (2010) 'Experimental and Chemical Kinetic Modeling Study of 3-Pentanone Oxidation'. Journal Of Physical Chemistry A, 114 :12176-12186 [DOI] [Details]
	(2010)	'Effects of molecular structure on oxidation reactivity of cyclic hydrocarbons: Experimental observations and conformational analysis' Yang, Y;Boehman, AL;Simmie, JM (2010) 'Effects of molecular structure on oxidation reactivity of cyclic hydrocarbons: Experimental observations and conformational analysis'. Combustion And Flame, 157 :2369-2379 [DOI] [Details]
	(2010)	'Methyl Formate Oxidation: Speciation Data, Laminar Burning Velocities, Ignition Delay Times, and a Validated Chemical Kinetic Model' Dooley, S;Burke, MP;Chaos, M;Stein, Y;Dryer, FL;Zhukov, VP;Finch, O;Simmie, JM;Curran, HJ (2010) 'Methyl Formate Oxidation: Speciation Data, Laminar Burning Velocities, Ignition Delay Times, and a Validated Chemical Kinetic Model'. International Journal Of Chemical Kinetics, 42 :527-549 [DOI] [Details]
	(2010)	'A Shock Tube and Chemical Kinetic Modeling Study of Methy Ethyl Ketone Oxidation' Serinyel, Z;Black, G;Curran, HJ;Simmie, JM (2010) 'A Shock Tube and Chemical Kinetic Modeling Study of Methy Ethyl Ketone Oxidation'. Combustion Science And Technology, 182 :574-587 [DOI] [Details]
	(2010)	'Bio-butanol: Combustion properties and detailed chemical kinetic model' Black, G;Curran, HJ;Pichon, S;Simmie, JM;Zhukov, V (2010) 'Bio-butanol: Combustion properties and detailed chemical kinetic model'. Combustion And Flame, 157 :363-373 [DOI] [Details]
	(2010)	'Barrier Heights for H-Atom Abstraction by H(O)over dot(2) from n-Butanol-A Simple Yet Exacting Test for Model Chemistries?' Black, G;Simmie, JM (2010) 'Barrier Heights for H-Atom Abstraction by H(O)over dot(2) from n-Butanol-A Simple Yet Exacting Test for Model Chemistries?'. Journal Of Computational Chemistry, 31 :1236-1248 [DOI] [Details]
	(2010)	'An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH3-x(CH3)(x), x=0-2, by (OH)-O-center dot; mechanism and kinetics' Zhou, CW;Simmie, JM;Curran, HJ (2010) 'An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH3-x(CH3)(x), x=0-2, by (OH)-O-center dot; mechanism and kinetics'. Physical Chemistry Chemical Physics : Pccp, 12 :7221-7233 [DOI] [Details]
	(2010)	'Ab Initio Chemical Kinetics of Methyl Formate Decomposition: The Simplest Model Biodiesel' Metcalfe, WK;Simmie, JM;Curran, HJ (2010) 'Ab Initio Chemical Kinetics of Methyl Formate Decomposition: The Simplest Model Biodiesel'. Journal Of Physical Chemistry A, 114 :5478-5484 [DOI] [Details]
	(2010)	'Experimental and Chemical Kinetic Modeling Study of 3-Pentanone Oxidation' Serinyel,Z. N., Chaumeix, G.,Black, J., Simmie,M., Curran,H.J. (2010) 'Experimental and Chemical Kinetic Modeling Study of 3-Pentanone Oxidation'. Journal of Physical Chemistry A, 114 (46):12176-12186 [Details]
	(2010)	'Oxidation of Acetone and Its Interaction with Nitric Oxide' Alzueta,M.U., Serinyel, Z., Simmie, J.M., Curran, H.J. (2010) 'Oxidation of Acetone and Its Interaction with Nitric Oxide'. Energy And Fuels, 24 (3):1511-1520 [DOI] [Details]
	(2010)	'Bio-butanol: Combustion properties and detailed chemical kinetic model' Black, G,Curran, HJ,Pichon, S,Simmie, JM,Zhukov, V (2010) 'Bio-butanol: Combustion properties and detailed chemical kinetic model'. Combustion And Flame, 157 :363-373 [DOI] [Details]
	(2010)	'2,5-Dimethylfuran: Exploring the combustion chemistry of a next-generation biofuel' Metcalfe,W.K., Simmie, J.M., Curran, H.J. (2010) '2,5-Dimethylfuran: Exploring the combustion chemistry of a next-generation biofuel'. ACS National Meeting Book of Abstracts, [Details]
	(2010)	'Barrier heights for H-atom abstractions by HO2 from n-butanol - A simple yet exacting test for model chemistries?' Black,G,., Simmie,J.M. (2010) 'Barrier heights for H-atom abstractions by HO2 from n-butanol - A simple yet exacting test for model chemistries?'. Journal of Computational Chemistry, 31 (6):1236-1248 [Details]
	(2010)	'Effects of molecular structure on oxidation reactivity of cyclic hydrocarbons: Experimental observations and conformational analysis' Yang, Y,Boehman, AL,Simmie, JM (2010) 'Effects of molecular structure on oxidation reactivity of cyclic hydrocarbons: Experimental observations and conformational analysis'. Combustion And Flame, 157 :2369-2379 [DOI] [Details]
	(2010)	'Hydrogen Abstraction from n-Butanol by the Hydroxyl Radical: High Level Ab Initio Study of the Relative Significance of Various Abstraction Channels and the Role of Weakly Bound Intermediates' Moc, J,Simmie, JM (2010) 'Hydrogen Abstraction from n-Butanol by the Hydroxyl Radical: High Level Ab Initio Study of the Relative Significance of Various Abstraction Channels and the Role of Weakly Bound Intermediates'. Journal Of Physical Chemistry A, 114 :5558-5564 [DOI] [Details]
	(2010)	'A Multiple Shock Tube and Chemical Kinetic Modeling Study of Diethyl Ether Pyrolysis and Oxidation' Yasunaga,K., Gillespie,F., Simmie,J.M., Curran,H.J., Kuraguchi,Y., Hoshikawa, H., Yamane,M, Hidaka,Y. (2010) 'A Multiple Shock Tube and Chemical Kinetic Modeling Study of Diethyl Ether Pyrolysis and Oxidation'. Journal of Physical Chemistry A, 114 (34):9098-9109 [Details]
	(2010)	'Ab Initio Chemical Kinetics of Methyl Formate Decomposition: The Simplest Model Biodiesel' Metcalfe, WK,Simmie, JM,Curran, HJ (2010) 'Ab Initio Chemical Kinetics of Methyl Formate Decomposition: The Simplest Model Biodiesel'. Journal Of Physical Chemistry A, 114 :5478-5484 [DOI] [Details]
	(2010)	'An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH 3-x(CH3)x, x = 0-2, by OH; Mechanism and kinetics' Zhou,C.-W., Simmie, J.M., Curran, H.J. (2010) 'An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH 3-x(CH3)x, x = 0-2, by OH; Mechanism and kinetics'. Physical Chemistry Chemical Physics, 12 (26) [Details]
	(2010)	'Methyl Formate Oxidation: Speciation Data, Laminar Burning Velocities, Ignition Delay Times, and a Validated Chemical Kinetic Model' Dooley, S,Burke, MP,Chaos, M,Stein, Y,Dryer, FL,Zhukov, VP,Finch, O,Simmie, JM,Curran, HJ (2010) 'Methyl Formate Oxidation: Speciation Data, Laminar Burning Velocities, Ignition Delay Times, and a Validated Chemical Kinetic Model'. International Journal Of Chemical Kinetics, 42 :527-549 [DOI] [Details]
	(2010)	'Uniqueness in the low temperature oxidation of cycloalkanes' Yang, Y,Boehman, AL,Simmie, JM (2010) 'Uniqueness in the low temperature oxidation of cycloalkanes'. Combustion And Flame, 157 :2357-2368 [DOI] [Details]
	(2010)	'An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH3-x(CH3)(x), x=0-2, by (OH)-O-center dot; mechanism and kinetics' Zhou, CW,Simmie, JM,Curran, HJ (2010) 'An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH3-x(CH3)(x), x=0-2, by (OH)-O-center dot; mechanism and kinetics'. Physical Chemistry Chemical Physics, 12 :7221-7233 [DOI] [Details]
	(2010)	'A Shock Tube and Chemical Kinetic Modeling Study of Methy Ethyl Ketone Oxidation' Serinyel, Z,Black, G,Curran, HJ,Simmie, JM (2010) 'A Shock Tube and Chemical Kinetic Modeling Study of Methy Ethyl Ketone Oxidation'. Combustion Science And Technology, 182 :574-587 [DOI] [Details]
	(2010)	'Barrier Heights for H-Atom Abstraction by H(O)over dot(2) from n-Butanol-A Simple Yet Exacting Test for Model Chemistries?' Black, G,Simmie, JM (2010) 'Barrier Heights for H-Atom Abstraction by H(O)over dot(2) from n-Butanol-A Simple Yet Exacting Test for Model Chemistries?'. Journal Of Computational Chemistry, 31 :1236-1248 [DOI] [Details]
	(2010)	'Oxidation of Acetone and Its Interaction with Nitric Oxide' Alzueta, MU,Serinyel, Z,Simmie, JM,Curran, HJ (2010) 'Oxidation of Acetone and Its Interaction with Nitric Oxide'. Energy & Fuels, 24 :1511-1520 [DOI] [Details]
	(2010)	'A Multiple Shock Tube and Chemical Kinetic Modeling Study of Diethyl Ether Pyrolysis and Oxidation' Yasunaga, K,Gillespie, F,Simmie, JM,Curran, HJ,Kuraguchi, Y,Hoshikawa, H,Yamane, M,Hidaka, Y (2010) 'A Multiple Shock Tube and Chemical Kinetic Modeling Study of Diethyl Ether Pyrolysis and Oxidation'. Journal Of Physical Chemistry A, 114 :9098-9109 [DOI] [Details]
	(2010)	'Uniqueness in the low temperature oxidation of cycloalkanes' Yang, Y;Boehman, AL;Simmie, JM (2010) 'Uniqueness in the low temperature oxidation of cycloalkanes'. Combustion And Flame, 157 :2357-2368 [DOI] [Details]
	(2009)	'A jet-stirred reactor and kinetic modeling study of ethyl propanoate oxidation' Metcalfe, WK;Togbe, C;Dagaut, P;Curran, HJ;Simmie, JM (2009) 'A jet-stirred reactor and kinetic modeling study of ethyl propanoate oxidation'. Combustion And Flame, 156 :250-260 [DOI] [Details]
	(2009)	'The combustion chemistry of a fuel tracer: Measured flame speeds and ignition delays and a detailed chemical kinetic model for the oxidation of acetone' Pichon, S;Black, G;Chaumeix, N;Yahyaoui, M;Simmie, JM;Curran, HJ;Donohue, R (2009) 'The combustion chemistry of a fuel tracer: Measured flame speeds and ignition delays and a detailed chemical kinetic model for the oxidation of acetone'. Combustion And Flame, 156 :494-504 [DOI] [Details]
	(2009)	'Energy barriers for the addition of H, CH3, and C 2H5 to CH2=CHX [X = H, CH3, OH] and for H-atom addition to RCH=O [R = H, CH3, C2H5, n-C3H7]: Implications for the gas-phase chemistry of enols' Simmie, J.M., Curran,H.J. (2009) 'Energy barriers for the addition of H, CH3, and C 2H5 to CH2=CHX [X = H, CH3, OH] and for H-atom addition to RCH=O [R = H, CH3, C2H5, n-C3H7]: Implications for the gas-phase chemistry of enols'. Journal of Physical Chemistry A, 113 (27) [Details]
	(2009)	'Energy Barriers for the Addition of H, (C) over dotH(3), and (C) over dot(2)H(5) to CH2=CHX [X = H, CH3, OH] and for H-Atom Addition to RCH=O [R = H, CH3, (C) over dot(2)H(5), n-C3H7]: Implications for the Gas-Phase Chemistry of Enols' Simmie, JM,Curran, HJ (2009) 'Energy Barriers for the Addition of H, (C) over dotH(3), and (C) over dot(2)H(5) to CH2=CHX [X = H, CH3, OH] and for H-Atom Addition to RCH=O [R = H, CH3, (C) over dot(2)H(5), n-C3H7]: Implications for the Gas-Phase Chemistry of Enols'. Journal Of Physical Chemistry A, 113 :7834-7845 [DOI] [Details]
	(2009)	'The elimination of water from a conformationally complex alcohol: A computational study of the gas phase dehydration of n-butanol' Moc, J;Simmie, JM;Curran, HJ (2009) 'The elimination of water from a conformationally complex alcohol: A computational study of the gas phase dehydration of n-butanol'. Journal Of Molecular Structure, 928 :149-157 [DOI] [Details]
	(2009)	'The elimination of water from a conformationally complex alcohol: A computational study of the gas phase dehydration of n-butanol' Moc, J,Simmie, JM,Curran, HJ (2009) 'The elimination of water from a conformationally complex alcohol: A computational study of the gas phase dehydration of n-butanol'. Journal Of Molecular Structure, 928 :149-157 [DOI] [Details]
	(2009)	'A jet-stirred reactor and kinetic modeling study of ethyl propanoate oxidation' Metcalfe, WK,Togbe, C,Dagaut, P,Curran, HJ,Simmie, JM (2009) 'A jet-stirred reactor and kinetic modeling study of ethyl propanoate oxidation'. Combustion And Flame, 156 :250-260 [DOI] [Details]
	(2009)	'Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest C-X Bonds Known?' Simmie, JM,Curran, HJ (2009) 'Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest C-X Bonds Known?'. Journal Of Physical Chemistry A, 113 :5128-5137 [DOI] [Details]
	(2009)	'Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest C-X Bonds Known?' Simmie, JM;Curran, HJ (2009) 'Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest C-X Bonds Known?'. Journal Of Physical Chemistry A, 113 :5128-5137 [DOI] [Details]
	(2009)	'The combustion chemistry of a fuel tracer: Measured flame speeds and ignition delays and a detailed chemical kinetic model for the oxidation of acetone' Pichon, S,Black, G,Chaumeix, N,Yahyaoui, M,Simmie, JM,Curran, HJ,Donohue, R (2009) 'The combustion chemistry of a fuel tracer: Measured flame speeds and ignition delays and a detailed chemical kinetic model for the oxidation of acetone'. Combustion And Flame, 156 :494-504 [DOI] [Details]
	(2008)	'Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for CnH2n+2 where n = 2 -> 4' Aguilera-Iparraguirre, J,Curran, HJ,Klopper, W,Simmie, JM (2008) 'Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for CnH2n+2 where n = 2 -> 4'. Journal Of Physical Chemistry A, 112 :7047-7054 [DOI] [Details]
	(2008)	'Methane/propane mixture oxidation at high pressures and at high, intermediate and low temperatures' Healy, D;Curran, HJ;Dooley, S;Simmie, JM;Kalitan, DM;Petersen, EL;Bourque, G (2008) 'Methane/propane mixture oxidation at high pressures and at high, intermediate and low temperatures'. Combustion And Flame, 155 :451-461 [DOI] [Details]
	(2008)	'Methane/ethane/propane mixture oxidation at high pressures and at high, intermediate and low temperatures' Healy, D;Curran, HJ;Simmie, JM;Kalitan, DM;Zinner, CM;Barrett, AB;Petersen, EL;Bourque, G (2008) 'Methane/ethane/propane mixture oxidation at high pressures and at high, intermediate and low temperatures'. Combustion And Flame, 155 :441-448 [DOI] [Details]
	(2008)	'Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach' El-Nahas, AM;Simmie, JM;Navarro, MV;Bozzelli, JW;Black, G;Curran, HJ (2008) 'Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach'. Physical Chemistry Chemical Physics : Pccp, 10 :7139-7149 [DOI] [Details]
	(2008)	'Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for CnH2n+2 where n = 2 -> 4' Aguilera-Iparraguirre, J;Curran, HJ;Klopper, W;Simmie, JM (2008) 'Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for CnH2n+2 where n = 2 -> 4'. Journal Of Physical Chemistry A, 112 :7047-7054 [DOI] [Details]
	(2008)	'Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate' Dooley, S;Curran, HJ;Simmie, JM (2008) 'Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate'. Combustion And Flame, 153 :2-32 [DOI] [Details]
	(2008)	'Thermochemistry of methyl and ethyl nitro, RNO2, and nitrite, RONO, organic compounds' Asatryan, R;Bozzelli, JW;Simmie, JM (2008) 'Thermochemistry of methyl and ethyl nitro, RNO2, and nitrite, RONO, organic compounds'. Journal Of Physical Chemistry A, 112 :3172-3185 [DOI] [Details]
	(2008)	'A rapid compression machine study of the oxidation of propane in the negative temperature coefficient regime' Gallagher, SM;Curran, HJ;Metcalfe, WK;Healy, D;Simmie, JM;Bourque, G (2008) 'A rapid compression machine study of the oxidation of propane in the negative temperature coefficient regime'. Combustion And Flame, 153 :316-333 [DOI] [Details]
	(2008)	'Ketene thermochemistry' Simmie, JM;Metcalfe, WK;Curran, HJ (2008) 'Ketene thermochemistry'. Chemphyschem, 9 :700-702 [DOI] [Details]
	(2008)	'Kinetics of 1,2-dimethylbenzene oxidation and ignition: Experimental and detailed chemical kinetic modeling' Gail, S,Dagaut, P,Black, G,Simmie, JM (2008) 'Kinetics of 1,2-dimethylbenzene oxidation and ignition: Experimental and detailed chemical kinetic modeling'. Combustion Science And Technology, 180 :1748-1771 [DOI] [Details]
	(2008)	'Ketene thermochemistry' Simmie, JM,Metcalfe, WK,Curran, HJ (2008) 'Ketene thermochemistry'. Chemphyschem, 9 :700-702 [DOI] [Details]
	(2008)	'Enthalpies of formation and bond dissociation energies of lower alkyl Hydroperoxides and related hydroperoxy and alkoxy radicals' Simmie, JM,Black, G,Curran, HJ,Hinde, JP (2008) 'Enthalpies of formation and bond dissociation energies of lower alkyl Hydroperoxides and related hydroperoxy and alkoxy radicals'. Journal Of Physical Chemistry A, 112 :5010-5016 [DOI] [Details]
	(2008)	'Kinetics of 1,2-dimethylbenzene oxidation and ignition: Experimental and detailed chemical kinetic modeling' Gail,S.,Dagaut, P.,Black, G.,Simmie J.M. (2008) 'Kinetics of 1,2-dimethylbenzene oxidation and ignition: Experimental and detailed chemical kinetic modeling'. Combustion Science and Technology, 180 [Details]
	(2008)	'Methane/propane mixture oxidation at high pressures and at high, intermediate and low temperatures' Healy, D,Curran, HJ,Dooley, S,Simmie, JM,Kalitan, DM,Petersen, EL,Bourque, G (2008) 'Methane/propane mixture oxidation at high pressures and at high, intermediate and low temperatures'. Combustion And Flame, 155 :451-461 [DOI] [Details]
	(2008)	'Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach' El-Nahas, AM,Simmie, JM,Navarro, MV,Bozzelli, JW,Black, G,Curran, HJ (2008) 'Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach'. Physical Chemistry Chemical Physics, 10 :7139-7149 [DOI] [Details]
	(2008)	'A rapid compression machine study of the oxidation of propane in the negative temperature coefficient regime' Gallagher, SM,Curran, HJ,Metcalfe, WK,Healy, D,Simmie, JM,Bourque, G (2008) 'A rapid compression machine study of the oxidation of propane in the negative temperature coefficient regime'. Combustion And Flame, 153 :316-333 [DOI] [Details]
	(2008)	'Methane/ethane/propane mixture oxidation at high pressures and at high, intermediate and low temperatures' Healy, D,Curran, HJ,Simmie, JM,Kalitan, DM,Zinner, CM,Barrett, AB,Petersen, EL,Bourque, G (2008) 'Methane/ethane/propane mixture oxidation at high pressures and at high, intermediate and low temperatures'. Combustion And Flame, 155 :441-448 [DOI] [Details]
	(2008)	'Enthalpies of formation and bond dissociation energies of lower alkyl Hydroperoxides and related hydroperoxy and alkoxy radicals' Simmie, JM;Black, G;Curran, HJ;Hinde, JP (2008) 'Enthalpies of formation and bond dissociation energies of lower alkyl Hydroperoxides and related hydroperoxy and alkoxy radicals'. Journal Of Physical Chemistry A, 112 :5010-5016 [DOI] [Details]
	(2008)	'Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate' Dooley, S,Curran, HJ,Simmie, JM (2008) 'Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate'. Combustion And Flame, 153 :2-32 [DOI] [Details]
	(2008)	'Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for C nH2n+2 where n = 2 ? 4' Aguilera-Iparraguirre, J., Curran, H.J., Klopper, W., Simmie, J.M. (2008) 'Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for C nH2n+2 where n = 2 ? 4'. Journal of Physical Chemistry A, 112 (30) [Details]
	(2007)	'Enthalpies of formation, bond dissociation energies and reaction paths for the decomposition of model biofuels: Ethyl propanoate and methyl butanoate' El-Nahas, AM,Navarro, MV,Simmie, JM,Bozzelli, JW,Curran, HJ,Dooley, S,Metcalfe, W (2007) 'Enthalpies of formation, bond dissociation energies and reaction paths for the decomposition of model biofuels: Ethyl propanoate and methyl butanoate'. Journal Of Physical Chemistry A, 111 :3727-3739 [DOI] [Details]
	(2007)	'The development of a detailed chemical kinetic mechanism for diisobutylene and comparison to shock tube ignition times' Metcalfe, WK,Pitz, WJ,Curran, HJ,Simmie, JM,Westbrook, CK (2007) 'The development of a detailed chemical kinetic mechanism for diisobutylene and comparison to shock tube ignition times'. Proceedings Of The Combustion Institute, 31 :377-384 [DOI] [Details]
	(2007)	'Studying the chemistry of HCCI in rapid compression machines' Wurmel, J,Simmie, JM,Curran, HJ (2007) 'Studying the chemistry of HCCI in rapid compression machines'. International Journal Of Vehicle Design, 44 :84-106 [Details]
	(2007)	'Thermochemistry for enthalpies and reaction paths of nitrous acid isomers' Asatryan,R, Bozzelli J.W, Simmie J.M. (2007) 'Thermochemistry for enthalpies and reaction paths of nitrous acid isomers'. International Journal of Chemical Kinetics, 39 (7) [Details]
	(2007)	'Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine' Pitz, WJ,Naik, CV,Mhaolduin, TN,Westbrook, CK,Curran, HJ,Orme, JP,Simmie, JM (2007) 'Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine'. Proceedings Of The Combustion Institute, 31 :267-275 [DOI] [Details]
	(2007)	'Methane/propane oxidation at high pressures: Experimental and detailed chemical kinetic modeling' Petersen, EL,Kalitan, DM,Simmons, S,Bourque, G,Curran, HJ,Simmie, JM (2007) 'Methane/propane oxidation at high pressures: Experimental and detailed chemical kinetic modeling'. Proceedings Of The Combustion Institute, 31 :447-454 [DOI] [Details]
	(2007)	'Experimental and modeling study of C5H10O2 ethyl and methyl esters' Metcalfe, WK,Dooley, S,Curran, HJ,Simmie, JM,El-Nahas, AM,Navarro, MV (2007) 'Experimental and modeling study of C5H10O2 ethyl and methyl esters'. Journal Of Physical Chemistry A, 111 :4001-4014 [DOI] [Details]
	(2007)	'The effect of diluent gases on ignition delay times in the shock tube and in the rapid compression machine' Wurmel, J,Silke, EJ,Curran, HJ,Conaire, MSO,Simmie, JM (2007) 'The effect of diluent gases on ignition delay times in the shock tube and in the rapid compression machine'. Combustion And Flame, 151 :289-302 [DOI] [Details]
	(2007)	'Effect of higher-order hydrocarbons on methane-based fuel chemistry at gas turbine pressures' Bourque,G., Healy, D., Curran, H., Simmie, J., De Vries, J., Antonovski, V., Corbin, B., Zinner C., Petersen E. (2007) 'Effect of higher-order hydrocarbons on methane-based fuel chemistry at gas turbine pressures'. Proceedings of the ASME Turbo Expo, 2 [Details]
	(2007)	'The effect of diluent gases on ignition delay times in the shock tube and in the rapid compression machine' Wurmel, J;Silke, EJ;Curran, HJ;Conaire, MSO;Simmie, JM (2007) 'The effect of diluent gases on ignition delay times in the shock tube and in the rapid compression machine'. Combustion And Flame, 151 :289-302 [DOI] [Details]
	(2007)	'Enthalpies of formation, bond dissociation energies and reaction paths for the decomposition of model biofuels: Ethyl propanoate and methyl butanoate' El-Nahas, AM;Navarro, MV;Simmie, JM;Bozzelli, JW;Curran, HJ;Dooley, S;Metcalfe, W (2007) 'Enthalpies of formation, bond dissociation energies and reaction paths for the decomposition of model biofuels: Ethyl propanoate and methyl butanoate'. Journal Of Physical Chemistry A, 111 :3727-3739 [DOI] [Details]
	(2007)	'The development of a detailed chemical kinetic mechanism for diisobutylene and comparison to shock tube ignition times' Metcalfe, WK;Pitz, WJ;Curran, HJ;Simmie, JM;Westbrook, CK (2007) 'The development of a detailed chemical kinetic mechanism for diisobutylene and comparison to shock tube ignition times'. Proceedings Of The Combustion Institute, 31 :377-384 [DOI] [Details]
	(2007)	'Methane/propane oxidation at high pressures: Experimental and detailed chemical kinetic modeling' Petersen, EL;Kalitan, DM;Simmons, S;Bourque, G;Curran, HJ;Simmie, JM (2007) 'Methane/propane oxidation at high pressures: Experimental and detailed chemical kinetic modeling'. Proceedings Of The Combustion Institute, 31 :447-454 [DOI] [Details]
	(2007)	'Experimental and modeling study of C5H10O2 ethyl and methyl esters' Metcalfe, WK;Dooley, S;Curran, HJ;Simmie, JM;El-Nahas, AM;Navarro, MV (2007) 'Experimental and modeling study of C5H10O2 ethyl and methyl esters'. Journal Of Physical Chemistry A, 111 :4001-4014 [DOI] [Details]
	(2007)	'Studying the chemistry of HCCI in rapid compression machines' Wurmel, J;Simmie, JM;Curran, HJ (2007) 'Studying the chemistry of HCCI in rapid compression machines'. International Journal Of Vehicle Design, 44 :84-106 [Details]
	(2007)	'Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine' Pitz, WJ;Naik, CV;Mhaolduin, TN;Westbrook, CK;Curran, HJ;Orme, JP;Simmie, JM (2007) 'Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine'. Proceedings Of The Combustion Institute, 31 :267-275 [DOI] [Details]
	(2006)	'Thermochemistry of acetonyl and related radicals' El-Nahas, AM;Bozzelli, JW;Simmie, JM;Navarro, MV;Black, G;Curran, HJ (2006) 'Thermochemistry of acetonyl and related radicals'. Journal Of Physical Chemistry A, 110 :13618-13623 [DOI] [Details]
	(2006)	'Methane/Propane Oxidation at High Pressures: Experimental and Detailed Chemical Kinetic Modelling' Petersen,E.L., Kalitan,D.M., Simmons,S., Bourque,G., Curran,H.J., Simmie,J.M. (2006) 'Methane/Propane Oxidation at High Pressures: Experimental and Detailed Chemical Kinetic Modelling'. PROCEEDING OF THE COMBUSTION INSTITUTE, 31 [Details]
	(2006)	'An Experimental and Modeling Study of Methyl Cyclohexane Pyrolysis and Oxidation' Orme,J.P., Curran,H.J., Simmie,J.M. (2006) 'An Experimental and Modeling Study of Methyl Cyclohexane Pyrolysis and Oxidation'. JOURNAL OF PHYSICAL CHEMISTRY A, 110 :114-131 [DOI] [Details]
	(2006)	'Thermochemistry of acetonyl and related radicals' El-Nahas, AM,Bozzelli, JW,Simmie, JM,Navarro, MV,Black, G,Curran, HJ (2006) 'Thermochemistry of acetonyl and related radicals'. Journal Of Physical Chemistry A, 110 :13618-13623 [DOI] [Details]
	(2006)	'Modelling and Experimental Investigation of Methylcyclohexane Oxidation in a Rapid Compression Machine' Pitz,W.J.,Naik,C.V.,Ní Mhaoldúin,T.,Curran,H.J.,Orme,J.P.,Simmie, J.M.,Westbrook,C.K. (2006) 'Modelling and Experimental Investigation of Methylcyclohexane Oxidation in a Rapid Compression Machine'. PROCEEDING OF THE COMBUSTION INSTITUTE, 31 [Details]
	(2006)	'Experimental and modeling study of methyl cyclohexane pyrolysis and oxidation' Orme, JP,Curran, HJ,Simmie, JM (2006) 'Experimental and modeling study of methyl cyclohexane pyrolysis and oxidation'. Journal Of Physical Chemistry A, 110 :114-131 [DOI] [Details]
	(2006)	'Studying the Chemistry in HCCI Engines' Wurmel,J, Simmie,J, Curran,H. (2006) 'Studying the Chemistry in HCCI Engines'. INTERNATIONAL JOURNAL OF VEHICLE DESIGN, [Details]
	(2005)	'Autoignition of heptanes:experiments and modelling' Simmie, J.M., Smith, J.M., Curran H.J. (2005) 'Autoignition of heptanes:experiments and modelling'. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 37 :1-9 [Details]
	(2005)	'The influence of fuel structure on combusion as demonstrated by the isomers of heptane: a rapid compression machine study' Simmie, J.M., Silke, E., Curran, H.J., (2005) 'The influence of fuel structure on combusion as demonstrated by the isomers of heptane: a rapid compression machine study'. PROCEEDING OF THE COMBUSTION INSTITUTE, 30 :2639-2647 [Details]
	(2005)	'The influence of fuel structure on combustion as demonstrated by the isomers of heptane: A rapid compression machine study' Silke,E.J., Curran, H.J., Simmie, J.M. (2005) 'The influence of fuel structure on combustion as demonstrated by the isomers of heptane: A rapid compression machine study'. Proceedings of the Combustion Institute, 30 [Details]
	(2005)	'Automatic comparison of thermodynamic data for species in detailed chemical kinetic modeling' Simmie, JM,Rolland, S,Ryder, E (2005) 'Automatic comparison of thermodynamic data for species in detailed chemical kinetic modeling'. International Journal Of Chemical Kinetics, 37 :341-345 [DOI] [Details]
	(2005)	'Autoignition of heptanes; Experiments and modeling' Smith, JM,Simmie, JM,Curran, HJ (2005) 'Autoignition of heptanes; Experiments and modeling'. International Journal Of Chemical Kinetics, 37 :728-736 [DOI] [Details]
	(2005)	'Automatic comparison of thermodynamic data for species in detailed chemical kinetic modelling' Simmie, J.M., Roll, S., Ryder, E. (2005) 'Automatic comparison of thermodynamic data for species in detailed chemical kinetic modelling'. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 37 :341-345 [DOI] [Details]
	(2005)	'A comprehensive modelling study of hydrogen oxidation' Simmie, J.M., O'Conaire, M., Curran, H.J., Pitz, W.J., Westbrook, C.K. (2005) 'A comprehensive modelling study of hydrogen oxidation'. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 3 :603-622 [Details]
	(2005)	'The comparison of detailed chemical kinetic mechanisms; forward versus reverse rates with CHEMRev' Rolland, S,Simmie, JM (2005) 'The comparison of detailed chemical kinetic mechanisms; forward versus reverse rates with CHEMRev'. International Journal Of Chemical Kinetics, 37 :119-125 [DOI] [Details]
	(2005)	'The influence of fuel structure on combustion as demonstrated by the isomers of heptane: a rapid compression machine study' Silke, EJ,Curran, HJ,Simmie, JM (2005) 'The influence of fuel structure on combustion as demonstrated by the isomers of heptane: a rapid compression machine study'. Proceedings Of The Combustion Institute, 30 :2639-2647 [DOI] [Details]
	(2005)	'CFD studies of a twin-piston rapid compression machine' Wurmel, J,Simmie, JM (2005) 'CFD studies of a twin-piston rapid compression machine'. Combustion And Flame, 141 :417-430 [DOI] [Details]
	(2004)	'The comparison of detailed chemical kinetic mechanisms: Application to the combustion of methane' Rolland, S,Simmie, JM (2004) 'The comparison of detailed chemical kinetic mechanisms: Application to the combustion of methane'. International Journal Of Chemical Kinetics, 36 :467-471 [DOI] [Details]
	(2004)	'Automated comparison of chemical kinetic mechanisms' Rolland, S,Simmie, J.M. (2004) 'Automated comparison of chemical kinetic mechanisms'. International Symposium on Combustion, Abstracts of Works-in-Progress Posters, [Details]
	(2004)	'A comprehensive modeling study of hydrogen oxidation' O Conaire, M,Curran, HJ,Simmie, JM,Pitz, WJ,Westbrook, CK (2004) 'A comprehensive modeling study of hydrogen oxidation'. International Journal Of Chemical Kinetics, 36 :603-622 [DOI] [Details]
	(2004)	'Shock tube and modelling study of methylcyclohexane oxidation' Orme,J.P., Smith, J.M., Muldoon, T., Curran, H.J., Simmie, J.M. (2004) 'Shock tube and modelling study of methylcyclohexane oxidation'. International Symposium on Combustion, Abstracts of Works-in-Progress Posters, [Details]
	(2003)	'Detailed chemical kinetic models for the combustion of hydrocarbon fuels' Simmie,J.M. (2003) 'Detailed chemical kinetic models for the combustion of hydrocarbon fuels'. Progress in Energy and Combustion Science, 29 (6) [Details]
	(2003)	'The high temperature oxidation of pyrrole and pyridine; ignition delay times measured behind reflected shock waves' MacNamara, JP,Simmie, JM (2003) 'The high temperature oxidation of pyrrole and pyridine; ignition delay times measured behind reflected shock waves'. Combustion And Flame, 133 :231-239 [DOI] [Details]
	(2003)	'Ignition of alkyl nitrate/oxygen/argon mixtures in shock waves and comparisons with alkanes and amines' Toland, A,Simmie, JM (2003) 'Ignition of alkyl nitrate/oxygen/argon mixtures in shock waves and comparisons with alkanes and amines'. Combustion And Flame, 132 :556-564 [DOI] [Details]
	(2002)	'Modelling gas motion in a rapid-compression machine' Meere, MG,Gleeson, B,Simmie, JM (2002) 'Modelling gas motion in a rapid-compression machine'. Journal Of Engineering Mathematics, 44 :57-82 [Details]
	(2002)	'Intermediate temperature oxidation of methane, ethane and propane mixtures in a rapid compression machine: Experiments and modelling' Gallagher, S., Curran, H.J., Simmie, J.M. (2002) 'Intermediate temperature oxidation of methane, ethane and propane mixtures in a rapid compression machine: Experiments and modelling'. International Symposium on Combustion Abstracts of Works-in-Progress Posters, [Details]
	(2002)	'Validation of a kinetic mechanism for the H2/O2/CO system' Cadman,P., Curran, H.J., O Conaire, M., Simmie, J.M., Xia, Y. (2002) 'Validation of a kinetic mechanism for the H2/O2/CO system'. International Symposium on Combustion Abstracts of Works-in-Progress Posters, [Details]
	(2002)	'Modelling gas motion in a rapid-compression machine' Meere, M.G., Gleeson, B., Simmie, J.M. (2002) 'Modelling gas motion in a rapid-compression machine'. Journal of Engineering Mathematics, 44 (1):57-82 [Details]
	(2002)	'Modeling ethylene combustion from low to high pressure: Comments' Knyazev,V.D., Lin, M.C., Dean, A.M., Smith, D., Simmie, J. (2002) 'Modeling ethylene combustion from low to high pressure: Comments'. Proceedings of the Combustion Institute, 29 (1) [Details]
	(2001)	'Burning velocities of dimethyl ether and air' Daly,C.A., Simmie, J.M., Wurmel, J., DjebaIli, N., Paillard C. (2001) 'Burning velocities of dimethyl ether and air'. Combustion and Flame, 125 (4) [Details]
	(2001)	'Burning velocities of dimethyl ether and air' Daly, CA,Simmie, JM,Wurmel, J,Djebaili, N,Paillard, C (2001) 'Burning velocities of dimethyl ether and air'. Combustion And Flame, 125 :1329-1340 [Details]
	(2001)	'Oxidation of dimethoxymethane in a jet-stirred reactor' Daly, CA,Simmie, JM,Dagaut, P,Cathonnet, M (2001) 'Oxidation of dimethoxymethane in a jet-stirred reactor'. Combustion And Flame, 125 :1106-1117 [Details]
	(2001)	'Simulation of methane autoignition in a rapid compression machine with creviced pistons' Brett, L,MacNamara, J,Musch, P,Simmie, JM (2001) 'Simulation of methane autoignition in a rapid compression machine with creviced pistons'. Combustion And Flame, 124 :326-329 [Details]
	(2000)	'Ignition of isomers of pentane: An experimental and kinetic modeling study: Comments' Ranzi,E., Simmie,J. (2000) 'Ignition of isomers of pentane: An experimental and kinetic modeling study: Comments'. Symposium (International) on Combustion, 28 (2) [Details]
	(2000)	'The pyrolysis of methylcyclopentadiene: Isomerization and formation of aromatics - Comments' Lifshitz,A., Simmie, J., Fridman, A. (2000) 'The pyrolysis of methylcyclopentadiene: Isomerization and formation of aromatics - Comments'. Symposium (International) on Combustion, 28 (2) [Details]
	(1998)	'The ignition and oxidation of tetrahydrofuran. Experiments and kinetic modeling' Dagaut, P,McGuinness, M,Simmie, JM,Cathonnet, M (1998) 'The ignition and oxidation of tetrahydrofuran. Experiments and kinetic modeling'. Combustion Science And Technology, 135 :3-29 [Details]
	(1998)	'Quantitative structure-activity relationship studies of sulfamates RNHSO3Na: Distinction between sweet, sweet-bitter, and bitter molecules' Drew, MGB,Wilden, GRH,Spillane, WJ,Walsh, RM,Ryder, CA,Simmie, JM (1998) 'Quantitative structure-activity relationship studies of sulfamates RNHSO3Na: Distinction between sweet, sweet-bitter, and bitter molecules'. Journal Of Agricultural And Food Chemistry, 46 :3016-3026 [Details]
	(1998)	'Oxidation and ignition of dimethylether from low to high temperature (500-1600 K): Experiments and kinetic modeling' Dagaut, P.,Daly, C.,Simmie,J.M.,Cathonnet, M. (1998) 'Oxidation and ignition of dimethylether from low to high temperature (500-1600 K): Experiments and kinetic modeling'. Symposium (International) on Combustion, 1 [Details]
	(1998)	'The Ignition and Oxidation of Tetrahydrofuran: Experiments and Kinetic Modeling' Dagaut,P.,McGuinness, M.,Simmie, J.M.,Cathonnet, M. (1998) 'The Ignition and Oxidation of Tetrahydrofuran: Experiments and Kinetic Modeling'. Combustion Science and Technology, 135 (1-6) [Details]
	(1997)	'The ignition of oxetane in shock waves and oxidation in a jet-stirred reactor: An experimental and kinetic modeling study' Dagaut, P,Cathonnet, M,McGuinness, M,Simmie, JM (1997) 'The ignition of oxetane in shock waves and oxidation in a jet-stirred reactor: An experimental and kinetic modeling study'. Combustion And Flame, 110 :409-417 [Details]
	(1997)	'The ignition and oxidation of tetrahydropyran: Experiments and kinetic modeling' Dagaut, P,McGuinness, M,Simmie, JM,Cathonnet, M (1997) 'The ignition and oxidation of tetrahydropyran: Experiments and kinetic modeling'. Combustion Science And Technology, 129 :1-16 [Details]
	(1996)	'The ignition and oxidation of allene and propyne: Experiments and kinetic modeling' Curran, H,Simmie, JM,Dagaut, P,Voisin, D,Cathonnet, M (1996) 'The ignition and oxidation of allene and propyne: Experiments and kinetic modeling'. Twenty-Sixth Symposium (International) On Combustion, Vols 1 And 2, :613-620 [Details]
	(1996)	'High-temperature oxidation of ethylene oxide in shock waves' Wurmel, J,McGuinness, M,Simmie, JM (1996) 'High-temperature oxidation of ethylene oxide in shock waves'. Journal Of The Chemical Society-Faraday Transactions, 92 :715-721 [Details]
	(1996)	'The ignition and oxidation of allene and propyne: Experiments and kinetic modeling' Curran, H., Simmie, J.M., Dagaut, P., Voisin, D., Cathonnet,M. (1996) 'The ignition and oxidation of allene and propyne: Experiments and kinetic modeling'. Symposium (International) on Combustion, 26 (1) [Details]
	(1996)	'The oxidation of ethylene oxide in a jet-stirred reactor and its ignition in shock waves' Dagaut, P,Voisin, D,Cathonnet, M,McGuinness, M,Simmie, JM (1996) 'The oxidation of ethylene oxide in a jet-stirred reactor and its ignition in shock waves'. Combustion And Flame, 106 :62-68 [Details]
	(1995)	'Acetaldehyde oxidation in a JSR and ignition in shock waves: Experimental and comprehensive kinetic modeling' Dagaut, P,Reuillon, M,Voisin, D,Cathonnet, M,McGuinness, M,Simmie, JM (1995) 'Acetaldehyde oxidation in a JSR and ignition in shock waves: Experimental and comprehensive kinetic modeling'. Combustion Science And Technology, 107 :301-316 [Details]
	(1992)	'Shock tube ignition of ethanol, isobutene and MTBE: Experiments and modeling' Curran,H.J., Dunphy, M.P., Simmie, J.M., Westbrook, C.K., Pitz, W.J. (1992) 'Shock tube ignition of ethanol, isobutene and MTBE: Experiments and modeling'. Symposium (International) on Combustion, 24 (1) [Details]
	(1991)	'High-temperature oxidation of ethanol. Part 2.-Kinetic modelling' Dunphy,M.P,Patterson, P.M.,Simmie, J.M. (1991) 'High-temperature oxidation of ethanol. Part 2.-Kinetic modelling'. Journal of the Chemical Society, Faraday Transactions, 87 (16) [Details]
	(1991)	'Preliminary observations on the high temperature oxidation of ethyl tert-butyl ether' Dunphy,M. P.,Simmie, J.M. (1991) 'Preliminary observations on the high temperature oxidation of ethyl tert-butyl ether'. International Journal of Chemical Kinetics, 23 (6) [Details]
	(1991)	'Combustion of methyl tert-butyl ether. Part I: Ignition in shock waves' Dunphy M.P.,Simmie J.M. (1991) 'Combustion of methyl tert-butyl ether. Part I: Ignition in shock waves'. Combustion and Flame, 85 (3-4) [Details]
	(1991)	'HIGH-TEMPERATURE OXIDATION OF ETHANOL .1. IGNITION DELAYS IN SHOCK-WAVES' DUNPHY, MP,SIMMIE, JM (1991) 'HIGH-TEMPERATURE OXIDATION OF ETHANOL .1. IGNITION DELAYS IN SHOCK-WAVES'. Journal Of The Chemical Society-Faraday Transactions, 87 :1691-1696 [Details]
	(1991)	'HIGH-TEMPERATURE OXIDATION OF ETHANOL .2. KINETIC MODELING' DUNPHY, MP,PATTERSON, PM,SIMMIE, JM (1991) 'HIGH-TEMPERATURE OXIDATION OF ETHANOL .2. KINETIC MODELING'. Journal Of The Chemical Society-Faraday Transactions, 87 :2549-2559 [Details]
	(1991)	'COMBUSTION OF METHYL TERT-BUTYL ETHER .1. IGNITION IN SHOCK-WAVES' DUNPHY, MP,SIMMIE, JM (1991) 'COMBUSTION OF METHYL TERT-BUTYL ETHER .1. IGNITION IN SHOCK-WAVES'. Combustion And Flame, 85 :489-498 [Details]
	(1991)	'PRELIMINARY-OBSERVATIONS ON THE HIGH-TEMPERATURE OXIDATION OF ETHYL TERT-BUTYL ETHER' DUNPHY, MP,SIMMIE, JM (1991) 'PRELIMINARY-OBSERVATIONS ON THE HIGH-TEMPERATURE OXIDATION OF ETHYL TERT-BUTYL ETHER'. International Journal Of Chemical Kinetics, 23 :553-558 [Details]
	(1991)	'High-temperature oxidation of ethanol. Part 1.-Ignition delays in shock waves' Dunphy,M.P., Simmie, J.M. (1991) 'High-temperature oxidation of ethanol. Part 1.-Ignition delays in shock waves'. Journal of the Chemical Society, Faraday Transactions, 87 (11) [Details]
	(1989)	'THE TASTE OF MONOSUBSTITUTED PHENYLSULFAMATES' SPILLANE, WJ,SHEAHAN, MB,SIMMIE, JM,CUNNINGHAM, D,MCARDLE, P,HIGGINS, T (1989) 'THE TASTE OF MONOSUBSTITUTED PHENYLSULFAMATES'. Journal Of The Chemical Society-Chemical Communications, :545-547 [Details]
	(1989)	'The taste of monosubstituted phenylsulphamates' Spillane,W.J.,Sheahan, M.B.,Simmie,J.M.,Cunningham, D.,McArdle, P.,Higgins, T. (1989) 'The taste of monosubstituted phenylsulphamates'. Journal of the Chemical Society - Series Chemical Communications, (9) [Details]
	(1988)	'THE REACTIONS OF SULFURYL CHLORIDE WITH [FE2(ETA-C5H5)2(CO)4-N(CNME)N] (N = 0, 1, 2 AND 4) AND RELATED COMPLEXES - THE CRYSTAL-STRUCTURE OF [FE(ETA-5-C9H7)(CO)3][FECL4]' MANNING, AR,MCNALLY, G,CUNNINGHAM, D,MCARDLE, P,SIMMIE, JM (1988) 'THE REACTIONS OF SULFURYL CHLORIDE WITH [FE2(ETA-C5H5)2(CO)4-N(CNME)N] (N = 0, 1, 2 AND 4) AND RELATED COMPLEXES - THE CRYSTAL-STRUCTURE OF [FE(ETA-5-C9H7)(CO)3][FECL4]'. Journal Of Organometallic Chemistry, 338 :383-392 [Details]
	(1988)	'The reactions of sulfuryl chloride with [Fe2(?-C5H5)2(CO)4-n(CNMe)n] (n = 0, 1, 2 and 4) and related complexes. The crystal structure of [Fe(?5-C9H7)(CO)3] [FeCl4]' Manning,A.R.,McNally, G.,Cunningham, D.,McArdle, P.,Simmie, J.M. (1988) 'The reactions of sulfuryl chloride with [Fe2(?-C5H5)2(CO)4-n(CNMe)n] (n = 0, 1, 2 and 4) and related complexes. The crystal structure of [Fe(?5-C9H7)(CO)3] [FeCl4]'. Journal of Organometallic Chemistry, 338 (3) [Details]
	(1986)	'X-RAY CRYSTAL-STRUCTURE OF THE MESOMERIC BETAINE, - 2-METHYL-6(-P-BROMOPHENYL) [1,2,4]TRIAZOLO[4,3-D]TETRAZOLE - A COMMENT ON NMR N-METHYL SHIFT CORRELATIONS' BUTLER, RN,CUNNINGHAM, D,MCARDLE, P,SIMMIE, JM (1986) 'X-RAY CRYSTAL-STRUCTURE OF THE MESOMERIC BETAINE, - 2-METHYL-6(-P-BROMOPHENYL) [1,2,4]TRIAZOLO[4,3-D]TETRAZOLE - A COMMENT ON NMR N-METHYL SHIFT CORRELATIONS'. Journal Of Chemical Research-S, :38-39 [Details]
	(1985)	'Oxidative activation of CoII in Schiff base complexes in the presence of n-butyltin trichloride: The molecular structure of Bu nSn(OMe)Cl2-CoCl(salen) [salen = N,N?- ethylenebis(salicylideneaminato)]' Cunningham,D.,Higgins, T.,Kneafsey, B.,McArdle, P.,Simmie, J. (1985) 'Oxidative activation of CoII in Schiff base complexes in the presence of n-butyltin trichloride: The molecular structure of Bu nSn(OMe)Cl2-CoCl(salen) [salen = N,N?- ethylenebis(salicylideneaminato)]'. Journal of the Chemical Society, Chemical Communications, (4) [Details]
	(1983)	'HYDROCARBON INDUCED ACCELERATION OF METHANE-AIR IGNITION' Zellner,R., Niemitz, K.J., Warnatz, J., Gardiner, Jr. W.C., Eubank, C.S., Simmie, J.M. (1983) 'HYDROCARBON INDUCED ACCELERATION OF METHANE-AIR IGNITION'. Progress in Astronautics and Aeronautics, 88 [Details]
	(1982)	'Falloff behavior in propane thermal decomposition at high temperature' Simmie, J.M.,Gardiner, Jr. W.C.,Eubank, C.S. (1982) 'Falloff behavior in propane thermal decomposition at high temperature'. Journal of Physical Chemistry, 86 (5) [Details]
	(1982)	'The Rate and mechanism of tetracyanoethylene cycloaddition to the tricarbonyliron complex of 7-methylenecycloheptatriene and some sibstituted derivatives' Chopra, S.K.,Hynes, M.J.,Moran, G.,Simmie, J.,McArdle, P. (1982) 'The Rate and mechanism of tetracyanoethylene cycloaddition to the tricarbonyliron complex of 7-methylenecycloheptatriene and some sibstituted derivatives'. Inorganica Chimica Acta, 63 (C) [Details]
	(1981)	'QUANTITATIVE TREATMENT OF LANTHANIDE-INDUCED SHIFTS FOR SOME CARBOHYDRATE SYSTEMS WHERE CHELATION IS OBSERVED' MCARDLE, P,OREILLY, JP,SIMMIE, J,LEE, EE (1981) 'QUANTITATIVE TREATMENT OF LANTHANIDE-INDUCED SHIFTS FOR SOME CARBOHYDRATE SYSTEMS WHERE CHELATION IS OBSERVED'. Carbohydrate Research, 90 :165-172 [Details]
	(1981)	'ACCELERATION OF METHANE-AIR IGNITION BY HYDROCARBON ADDITIVES' Eubank C.S., Gardiner Jr. W.C., Simmie J.M. (1981) 'ACCELERATION OF METHANE-AIR IGNITION BY HYDROCARBON ADDITIVES'. 2 [Details]
	(1978)	'KINETIC STUDY OF A RETRO DIELS-ALDER REACTION IN A SINGLE-PULSE SHOCK-TUBE - DECYCLIZATION OF 1-METHYLCYCLOHEX-1-ENE' SIMMIE, JM (1978) 'KINETIC STUDY OF A RETRO DIELS-ALDER REACTION IN A SINGLE-PULSE SHOCK-TUBE - DECYCLIZATION OF 1-METHYLCYCLOHEX-1-ENE'. International Journal Of Chemical Kinetics, 10 :227-231 [Details]
	(1978)	'Allene isomerisation' Simmie,J.M.,Melvin, D. (1978) 'Allene isomerisation'. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 74 [Details]
	(1978)	'ALLENE ISOMERIZATION' SIMMIE, JM,MELVIN, D (1978) 'ALLENE ISOMERIZATION'. Journal Of The Chemical Society-Faraday Transactions I, 74 :1337-1338 [Details]
	(1977)	'VIBRATIONAL DEACTIVATION OF BENDING MODE OF CO2 BY O2 AND BY N2' SIMPSON, CJSM,GAIT, PD,SIMMIE, JM (1977) 'VIBRATIONAL DEACTIVATION OF BENDING MODE OF CO2 BY O2 AND BY N2'. Chemical Physics Letters, 47 :133-136 [Details]
	(1977)	'The vibrational deactivation of the bending mode of CO2 by O2 and by N2' Simpson,C.J.S.M.,Gait, P.D.,Simmie,J.M. (1977) 'The vibrational deactivation of the bending mode of CO2 by O2 and by N2'. Chemical Physics Letters, 47 (1) [Details]
	(1976)	'VIBRATION-ROTATION ENERGY EXCHANGE IN CARBON DIOXIDE HYDROGEN MIXTURES .2' SIMPSON, CJSM,GAIT, PD,SIMMIE, JM (1976) 'VIBRATION-ROTATION ENERGY EXCHANGE IN CARBON DIOXIDE HYDROGEN MIXTURES .2'. Proceedings Of The Royal Society Of London Series A-Mathematical And Physical Sciences, 348 :57-72 [Details]
	(1976)	'VIBRATION-ROTATION COUPLING IN CARBON DIOXIDE HYDROGEN MIXTURES .3. COMPARISON WITH THEORY' SIMPSON, CJSM,GAIT, PD,SIMMIE, JM (1976) 'VIBRATION-ROTATION COUPLING IN CARBON DIOXIDE HYDROGEN MIXTURES .3. COMPARISON WITH THEORY'. Proceedings Of The Royal Society Of London Series A-Mathematical And Physical Sciences, 348 :73-80 [Details]
	(1976)	'Vibrational relaxation in OCS mixtures. Part 1. - Measured relaxation times for pure OCS and for OCS in mixtures with helium-4, helium-3, normal deuterium, ortho-deuterium, HD, normal hydrogen and para-hydrogen' Simpson,C.J.S.M., Gait, P.D., Simmie, J.M. (1976) 'Vibrational relaxation in OCS mixtures. Part 1. - Measured relaxation times for pure OCS and for OCS in mixtures with helium-4, helium-3, normal deuterium, ortho-deuterium, HD, normal hydrogen and para-hydrogen'. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 72 [Details]
	(1976)	'VIBRATIONAL-RELAXATION IN OCS MIXTURES .1. MEASURED RELAXATION-TIMES FOR PURE OCS AND FOR OCS IN MIXTURES WITH HELIUM-4, HELIUM-3, NORMAL-DEUTERIUM, ORTHO-DEUTERIUM, HD, NORMAL-HYDROGEN AND PARA-HYDROGEN' SIMPSON, CJS,GAIT, PD,SIMMIE, JM (1976) 'VIBRATIONAL-RELAXATION IN OCS MIXTURES .1. MEASURED RELAXATION-TIMES FOR PURE OCS AND FOR OCS IN MIXTURES WITH HELIUM-4, HELIUM-3, NORMAL-DEUTERIUM, ORTHO-DEUTERIUM, HD, NORMAL-HYDROGEN AND PARA-HYDROGEN'. Journal Of The Chemical Society-Faraday Transactions Ii, 72 :417-422 [Details]
	(1974)	'Kinetics of the thermal isomerisation of hexamethyldisilane' Davidson,I.M.T., Eaborn, C., Simmie, J.M. (1974) 'Kinetics of the thermal isomerisation of hexamethyldisilane'. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 70 [Details]
	(1973)	'STUDIES OF VIBRATION-ROTATION ENERGY EXCHANGE USING HYDROGEN AND ITS ISOTOPES' Simpson,C.J.S.M., Gait P.D., Simmie J.M. (1973) 'STUDIES OF VIBRATION-ROTATION ENERGY EXCHANGE USING HYDROGEN AND ITS ISOTOPES'. [Details]
	(1973)	'TESTS OF SHARMAS THEORY OF NEAR RESONANT ENERGY EXCHANGE USING MOLECULES CO2 AND COS' SIMPSON, CJS,GAIT, PD,SIMMIE, JM (1973) 'TESTS OF SHARMAS THEORY OF NEAR RESONANT ENERGY EXCHANGE USING MOLECULES CO2 AND COS'. Chemical Physics Letters, 22 :144-145 [Details]
	(1973)	'The thermolysis of ethyltrichlorosilane and ethyltrimethylsilane' Eaborn,C., Simmie, J.M., Davidson, I.M.T. (1973) 'The thermolysis of ethyltrichlorosilane and ethyltrimethylsilane'. Journal of Organometallic Chemistry, 47 (1) [Details]
	(1973)	'Tests of Sharma's theory of near resonant energy exchange using the molecules CO2 and COS' Simpson,C.J.S.M., Gait P.D., Simmie J.M. (1973) 'Tests of Sharma's theory of near resonant energy exchange using the molecules CO2 and COS'. Chemical Physics Letters, 22 (1) [Details]
	(1972)	'A kinetic study of the gas phase reaction between trimethylsilane and methyl chloride' Eaborn, C., Simmie, J.M., Davidson, I.M.T. (1972) 'A kinetic study of the gas phase reaction between trimethylsilane and methyl chloride'. Journal of Organometallic Chemistry, 44 (2) [Details]
	(1971)	'Comment on vibrational relaxation studies of the 10°0 and 02°0 states of shock-heated co2' Simpson,C.J.S.M., Simmie, J.M. (1971) 'Comment on vibrational relaxation studies of the 10°0 and 02°0 states of shock-heated co2'. The Journal Of Chemical Physics, 55 (12) [Details]
	(1971)	'Mass Spectrum, appearance potentials and bond dissociation energies of 1,1,1-trifluoroethane' Simmie, J.M., Tschuikow-Roux,E. (1971) 'Mass Spectrum, appearance potentials and bond dissociation energies of 1,1,1-trifluoroethane'. International Journal of Mass Spectrometry and Ion Physics, 7 (1) [Details]
	(1970)	'Thermal decomposition of vinylidene fluoride behind reflected shock waves' Simmie, J.M., Tschuikow-Roux, E. (1970) 'Thermal decomposition of vinylidene fluoride behind reflected shock waves'. Journal of the Chemical Society D: Chemical Communications, (12) [Details]
	(1970)	'A re-examination of the single-pulse shock tube technique: Determination of reflected shock temperature' Tschuikow-Roux, E., Simmie, J.M., Quiring, W.J. (1970) 'A re-examination of the single-pulse shock tube technique: Determination of reflected shock temperature'. Astronautica Acta, 15 (5-6) [Details]
	(1970)	'Kinetics of the thermal decomposition of 1,1-difluoroethane in shock waves. A consecutive first-order reaction' Tschuikow-Roux,E., Quiring, W.J., Simmie, J.M. (1970) 'Kinetics of the thermal decomposition of 1,1-difluoroethane in shock waves. A consecutive first-order reaction'. Journal of Physical Chemistry, 74 (12) [Details]
	(1970)	'Kinetics of the shock-initiated decomposition of 1,1-difluoroethylene' Simmie,J.M., Tschuikow-Roux, E. (1970) 'Kinetics of the shock-initiated decomposition of 1,1-difluoroethylene'. Journal of Physical Chemistry, 74 (23) [Details]
	(1970)	'Kinetics of the dehydrofluorination of vinyl fluoride in a single-pulse shock tube' Simmie,J.M., Quiring, W.J., Tschuikow-Roux, E. (1970) 'Kinetics of the dehydrofluorination of vinyl fluoride in a single-pulse shock tube'. Journal of Physical Chemistry, 74 (5) [Details]
	(1969)	'Corrigenda' Odell,A.L., Raethel, H.A., Eaborn, C., Simmie, J.M., Cheeseman,T.P., Hatch, L.F., Peter, D. (1969) 'Corrigenda'. Journal of the Chemical Society D: Chemical Communications, (2) [Details]
	(1969)	'The thermal decomposition of perfluorocyclobutane in a single-pulse shock tube' Simmie,J.M., Quiring, W.J., Tschuikow-Roux, E. (1969) 'The thermal decomposition of perfluorocyclobutane in a single-pulse shock tube'. Journal of Physical Chemistry, 73 (11) [Details]
	(1968)	'The thermolysis of hexamethyldisilane' Eaborn, C.,Simmie, J.M. (1968) 'The thermolysis of hexamethyldisilane'. Chemical Communications (London), (22) [Details]

Conference Publications

	Year	Publication
	(2009)	*The Unimolecular Decomposition and H Abstraction Reactions by HO and HO2 from n-Butanol* Moc, J,Black, G,Simmie, JM,Curran, HJ,Simos, TE,Maroulis, G (2009) COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2 The Unimolecular Decomposition and H Abstraction Reactions by HO and HO2 from n-Butanol [Details]
	(2009)	*COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2* Moc, J;Black, G;Simmie, JM;Curran, HJ (2009) The Unimolecular Decomposition and H Abstraction Reactions by HO and HO2 from n-Butanol COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2 [Details]
	(2008)	*COMBUSTION SCIENCE AND TECHNOLOGY* Gail, S;Dagaut, P;Black, G;Simmie, JM (2008) Kinetics of 1,2-dimethylbenzene oxidation and ignition: Experimental and detailed chemical kinetic modeling COMBUSTION SCIENCE AND TECHNOLOGY , pp.1748-1771 [DOI] [Details]
	(2005)	*PROCEEDINGS OF THE COMBUSTION INSTITUTE* Silke, EJ;Curran, HJ;Simmie, JM (2005) The influence of fuel structure on combustion as demonstrated by the isomers of heptane: a rapid compression machine study PROCEEDINGS OF THE COMBUSTION INSTITUTE , pp.2639-2647 [DOI] [Details]
	(1998)	*COMBUSTION SCIENCE AND TECHNOLOGY* Dagaut, P;McGuinness, M;Simmie, JM;Cathonnet, M (1998) The ignition and oxidation of tetrahydrofuran. Experiments and kinetic modeling COMBUSTION SCIENCE AND TECHNOLOGY , pp.3-29 [Details]
	(1996)	*TWENTY-SIXTH SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, VOLS 1 AND 2* Curran, H;Simmie, JM;Dagaut, P;Voisin, D;Cathonnet, M (1996) The ignition and oxidation of allene and propyne: Experiments and kinetic modeling TWENTY-SIXTH SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, VOLS 1 AND 2 , pp.613-620 [Details]

Edited Books

	Year	Publication
	(2013)	Cleaner Combustion. F. Battin-Leclerc, John M. Simmie, Edward Blurock (Ed.). (2013) Cleaner Combustion Cleaner Combustion. London: Springer. [Details]

Conference Paper

	Year	Publication
	(2006)	Methane/Propane Oxidation at High Pressures: Experimental and Detailed Chemical Kinetic Modeling. WIPP: 31st International Symposium on Combustion. Petersen,E.L,Kalitan,D.M,Simmons, Bourque,G., Curran,H.J., Simmie,J.M. (2006) Methane/Propane Oxidation at High Pressures: Experimental and Detailed Chemical Kinetic Modeling. WIPP: 31st International Symposium on Combustion. Heidelberg, Germany Conference Paper [Details]
	(2006)	Modeling and Experimental Investigation of Methylcyclohexane Ignition in a Rapid Compression Machine. WIPP: 31st International Symposium on Combustion. Pitz,W.J.,Naik,C.V..,Ní Mhaoldúin,T.,Westbrook,C.K.,Curran,H.J.,Orme,J.P.,Simmie,J.M. (2006) Modeling and Experimental Investigation of Methylcyclohexane Ignition in a Rapid Compression Machine. WIPP: 31st International Symposium on Combustion. Heidelberg, Germany Conference Paper [Details]
	(2006)	Thermochemistry, Reaction Paths and Kinetics of Acetone Radical Oxidation. 19th International Symposium on Gas Kinetics. El-Nahas,a, Vanhove,G, Black,G,Curran,H, Simmie,J. (2006) Thermochemistry, Reaction Paths and Kinetics of Acetone Radical Oxidation. 19th International Symposium on Gas Kinetics. Orleans, France Conference Paper [Details]
	(2006)	Methylbutanoate: A Representative Biodiesel Fuel,. Environ. Dooley, S., Metcalfe,W., Curran,H., Simmie,J. (2006) Methylbutanoate: A Representative Biodiesel Fuel,. Environ. University College Dublin, Dublin, Ireland Conference Paper [Details]
	(2006)	Ignition and Flame Speed Measurements of Methane-Hydrocarbon Blends at Elevated Pressure. WIPP: 31st International Symposium on Combustion. Petersen,E.,Simmons,S.,De VriesJ.,Kalitan,D.,Curran,H., Simmie,J.,Bourque,G. (2006) Ignition and Flame Speed Measurements of Methane-Hydrocarbon Blends at Elevated Pressure. WIPP: 31st International Symposium on Combustion. Heidelberg, Germany Conference Paper [Details]
	(2006)	The Celtic Tiger and the Kyoto Treaty: Squaring the Circle of Energy Security & Supply and Environmental Degradation. Annual Congress of the Institute of chemistry of Ireland. Simmie,J.M., (2006) The Celtic Tiger and the Kyoto Treaty: Squaring the Circle of Energy Security & Supply and Environmental Degradation. Annual Congress of the Institute of chemistry of Ireland. Dublin City University, Dublin, Ireland Conference Paper [Details]
	(2006)	An Experimental and Modelling Study of the Combustion of Ketones Used as Fuel Tracers. WIPP: 31st International Symposium on Combustion. Black,G., Vanhove,G., Bozzelli,J., Curran, H., El-Nahas,A., Simmie,J. (2006) An Experimental and Modelling Study of the Combustion of Ketones Used as Fuel Tracers. WIPP: 31st International Symposium on Combustion. Heidelberg, Germany Conference Paper [Details]
	(2006)	A Rapid Compression Machine Study of Natural Gas Mixtures. WIPP:31st International Symposium on Combustion. Metcalfe,W.K.,Pitz,W.J.,Curran,H.J.,Simmie,J.M.,Westbrook,C.K. (2006) A Rapid Compression Machine Study of Natural Gas Mixtures. WIPP:31st International Symposium on Combustion. Heidelberg, Germany Conference Paper [Details]
	(2006)	An Experimental and Kinetic Modelling Study of The Oxidation of Methyl Butanoate. WIPP: 31st International Symposium on Combustion. Dooley,S., Metcalfe,W.C., Curran,H.J.,Simmie,J.M. (2006) An Experimental and Kinetic Modelling Study of The Oxidation of Methyl Butanoate. WIPP: 31st International Symposium on Combustion. Heidelberg, Germany Conference Paper [Details]
	(2006)	The Celtic Tiger and the Kyoto Treaty: Squaring the Circle of Energy Security & Supply and Environmental Degradation. 3rd Irish Business Employers Confederation Climate Change Forum. Simmie,J.M (2006) The Celtic Tiger and the Kyoto Treaty: Squaring the Circle of Energy Security & Supply and Environmental Degradation. 3rd Irish Business Employers Confederation Climate Change Forum. Dublin, Ireland Conference Paper [Details]
	(2005)	Detailed chemical kinetic modelling of surrogate fuels for gasoline and application to an HCCI engine. 2005 Joint meeting of the US section of the combustion institute. Simmie,J.M.,Navik, C.V.,Pitz,W.J.,Sjoberg,M.,Dec,J.E.,Orme,J.P.,Curran,H.J.,Westbrook,C.K. (2005) Detailed chemical kinetic modelling of surrogate fuels for gasoline and application to an HCCI engine. 2005 Joint meeting of the US section of the combustion institute. Philadelphia, USA Conference Paper [Details]
	(2005)	Modelling & Experimental Investigation of Methylcyclohexane Oxidation in a Rapid Compression Machine. 2005 Fall Meeting Western States Section of the Combustion Institute. Pitz,W.J.,Naik,C.V.,Ní Mhaoldúin,T.,Curran,H.J.,Orme,J.P.,Simmie,J.M.,Westbrook,C.K., (2005) Modelling & Experimental Investigation of Methylcyclohexane Oxidation in a Rapid Compression Machine. 2005 Fall Meeting Western States Section of the Combustion Institute. Conference Paper [Details]
	(2005)	The development of a detalied chemical kinetic mechanism for disobutylene and comparisons to shock tube ignition times. 2005 Joint meeting of the US section of the Combustion institute. Simmie,J.M., Metcalf,W., Curran,H.J., Pitz,W.J., Westbrook,C.K. (2005) The development of a detalied chemical kinetic mechanism for disobutylene and comparisons to shock tube ignition times. 2005 Joint meeting of the US section of the Combustion institute. Philadelphia, USA Conference Paper [Details]
	(2005)	Shock tube study of 5-membered cyclic hydrocarbon oxidation. 4th European Combustion Meeting. Simmie,J.M., Orme,J.P., Curran,H.J. (2005) Shock tube study of 5-membered cyclic hydrocarbon oxidation. 4th European Combustion Meeting. Louvain-la-Neuve, France Conference Paper [Details]
	(2005)	A rapid compression machine modelling study of the heptane isomers. 4th European Combustion Meeting. Simmie,J.M.,Silke,E.J.,Curran,H.J.,Pitz,W.J.,Westbrook,C.K. (2005) A rapid compression machine modelling study of the heptane isomers. 4th European Combustion Meeting. Louvain-La-Neuve, France Conference Paper [Details]
	(2005)	Autoignition of Cyclic Hydrocarbons: Three and Five membered rings. 25th International Symposium on shock waves. Orme, J.P., Simmie, J.M., Smith,J.M., Curran,H.J. (2005) Autoignition of Cyclic Hydrocarbons: Three and Five membered rings. 25th International Symposium on shock waves. Bangalore, India Conference Paper [Details]
	(2005)	Detailed Chemical Kinetic Modelling of Surrogate Fuels for Gasoline and Application to an HCCI Engine. SAE 2005-FFL-80, Society of Automotive Engineers. Naik,C.,Pitz,W.J.,Sjöberg,J.M, Dec,J.E, Orme,J.P, Curran,H.J, Simmie,J.M, Westbrook,C.F. (2005) Detailed Chemical Kinetic Modelling of Surrogate Fuels for Gasoline and Application to an HCCI Engine. SAE 2005-FFL-80, Society of Automotive Engineers. San Antonio, Texas Conference Paper [Details]
	(2004)	Automated Comparison of Chemical Kinetic Mechanisms. 30th International Symposium on Combustion. Roll,S., Simmie,J.M. (2004) Automated Comparison of Chemical Kinetic Mechanisms. 30th International Symposium on Combustion. Chicago, Illinois, Conference Paper [Details]
	(2004)	Kinetic Spectroscopy of Ketones in Shock Waves. 13th Sustainable Energy 'Marie Curie' Fellowship Conference. Roll,S., Simmie,J.M., Smith,J. (2004) Kinetic Spectroscopy of Ketones in Shock Waves. 13th Sustainable Energy 'Marie Curie' Fellowship Conference. Kinsale, Ireland Conference Paper [Details]
	(2004)	Methylcyclohexane Oxidation,. 30th International Symposium on Combustion. Orme,J.P., Simmie,J.M., Curran,H.J. (2004) Methylcyclohexane Oxidation,. 30th International Symposium on Combustion. Chicago, Illinois Conference Paper [Details]
	(2004)	The Influence of Fuel Structure on Combustion as Demonstrated by the Isomers of Heptane; a Rapid Compression Machine Study. 30th International Symposium on Combustion. Silke,E.J, Curran,H.J, Simmie,J.M. (2004) The Influence of Fuel Structure on Combustion as Demonstrated by the Isomers of Heptane; a Rapid Compression Machine Study. 30th International Symposium on Combustion. Chicago, Illinois Conference Paper [Details]
	(2004)	Combined Computational Fluid Dynamics and Detailed Chemical Kinetic Modelling Study in a Rapid Compression Machine,. 30th International Symposium on Combustion. Simmie,J.M., Würmel,J. (2004) Combined Computational Fluid Dynamics and Detailed Chemical Kinetic Modelling Study in a Rapid Compression Machine,. 30th International Symposium on Combustion. Chicago, Illinois, Conference Paper [Details]
	(2003)	Combustion of Di-Isopropyl Ether. 3rd European Combustion Meeting. Brett,L., Curran,H., Dagaut,P.LCSR-CNRS)., Simmie,J.M. (2003) Combustion of Di-Isopropyl Ether. 3rd European Combustion Meeting. Orléans, France Conference Paper [Details]
	(2003)	Computational Fluid Dynamics Study of a Twin-Piston Rapid Compression Machine. 3rd European Combustion Meeting. Simmie,J.M.,Würmel,J. (2003) Computational Fluid Dynamics Study of a Twin-Piston Rapid Compression Machine. 3rd European Combustion Meeting. Orléans, France Conference Paper [Details]
	(2003)	A Comprehensive Modelling Study of Methane Oxidation. 3rd European Combustion Meeting. Curran,H.J., Gallagher,S.M., Ó Conaire,M., Simmie,J.M. (2003) A Comprehensive Modelling Study of Methane Oxidation. 3rd European Combustion Meeting. Orléans, France Conference Paper [Details]
	(2003)	Detailed Chemical Kinetic Modelling of Hydrocarbon Combustion: Case of Methane. 12th Sustainable Energy 'Marie Curie' Fellowship Conference. Roll,S., Ó Conaire,M., Curran,H., Simmie,J.M. (2003) Detailed Chemical Kinetic Modelling of Hydrocarbon Combustion: Case of Methane. 12th Sustainable Energy 'Marie Curie' Fellowship Conference. Pau, France Conference Paper [Details]
	(2003)	A Rapid Compression Machine Study of the Heptane Isomers. 3rd European Combustion Meeting. Silke,E.J, Curran,H.J, Simmie,J.M. (2003) A Rapid Compression Machine Study of the Heptane Isomers. 3rd European Combustion Meeting. Orléans, France Conference Paper [Details]
	(2003)	Shock Tube Studies of Methylcyclohexane Oxidation. 3rd European Combustion Meeting. Orme,J.P, Simmie,J.M, Curran,H.J. (2003) Shock Tube Studies of Methylcyclohexane Oxidation. 3rd European Combustion Meeting. Orléans, France Conference Paper [Details]

Edited Book

	Year	Publication
	(2013)	Cleaner Combustion: Developing Detailed Chemical Kinetic Models. Green Energy and Technology. Battin-Leclerc, F.,Simmie, J.M.,Blurock, E. (2013) Cleaner Combustion: Developing Detailed Chemical Kinetic Models. Green Energy and Technology. SpringerSpringer Edited Book [Details]

Editorial

	Year	Publication
	(2013)	Cleaner Combustion Developing Detailed Chemical Kinetic Models Preface. Battin-Leclerc, F,Simmie, JM,Blurock, E,BattinLeclerc, F,Simmie, JM,Blurock, E (2013) Cleaner Combustion Developing Detailed Chemical Kinetic Models Preface. Editorial [Details]

Note

	Year	Publication
	(1991)	INTENSITY AND RATE OF A PHOTOCHEMICAL-REACTION. SIMMIE, JM (1991) INTENSITY AND RATE OF A PHOTOCHEMICAL-REACTION. Note [Details]
	(1991)	INTENSITY AND RATE OF A PHOTOCHEMICAL-REACTION. SIMMIE, JM (1991) INTENSITY AND RATE OF A PHOTOCHEMICAL-REACTION. WASHINGTON: AMER CHEMICAL SOC Note [Details]
	(1991)	PRELIMINARY-OBSERVATIONS ON THE HIGH-TEMPERATURE OXIDATION OF ETHYL TERT-BUTYL ETHER. DUNPHY, MP;SIMMIE, JM (1991) PRELIMINARY-OBSERVATIONS ON THE HIGH-TEMPERATURE OXIDATION OF ETHYL TERT-BUTYL ETHER. NEW YORK: JOHN WILEY & SONS INC Note [Details]
	(1989)	HIGH-TEMPERATURE OXIDATION OF METHYL TERT-BUTYL ETHER. DUNPHY, MP;SIMMIE, JM (1989) HIGH-TEMPERATURE OXIDATION OF METHYL TERT-BUTYL ETHER. READING: GORDON BREACH SCI PUBL LTD Note [Details]

Reviews

	Year	Publication
	(2009)	Energy Barriers for the Addition of H, (C) over dotH(3), and (C) over dot(2)H(5) to CH2=CHX [X = H, CH3, OH] and for H-Atom Addition to RCH=O [R = H, CH3, (C) over dot(2)H(5), n-C3H7]: Implications for the Gas-Phase Chemistry of Enols. Simmie, JM;Curran, HJ (2009) Energy Barriers for the Addition of H, (C) over dotH(3), and (C) over dot(2)H(5) to CH2=CHX [X = H, CH3, OH] and for H-Atom Addition to RCH=O [R = H, CH3, (C) over dot(2)H(5), n-C3H7]: Implications for the Gas-Phase Chemistry of Enols. WASHINGTON: AMER CHEMICAL SOC Reviews [DOI] [Details]
	(2007)	Thermochemistry for enthalpies and reaction paths of nitrous acid isomers. Asatryan, R;Bozzelli, JW;Simmie, JM (2007) Thermochemistry for enthalpies and reaction paths of nitrous acid isomers. HOBOKEN: WILEY Reviews [DOI] [Details]
	(2007)	Thermochemistry for enthalpies and reaction paths of nitrous acid isomers. Asatryan, R,Bozzelli, JW,Simmie, JM (2007) Thermochemistry for enthalpies and reaction paths of nitrous acid isomers. Reviews [DOI] [Details]
	(2003)	Detailed chemical kinetic models for the combustion of hydrocarbon fuels. Simmie, JM (2003) Detailed chemical kinetic models for the combustion of hydrocarbon fuels. Reviews [DOI] [Details]
	(2003)	Detailed chemical kinetic models for the combustion of hydrocarbon fuels. Simmie, JM (2003) Detailed chemical kinetic models for the combustion of hydrocarbon fuels. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD Reviews [DOI] [Details]

Research Paper

	Year	Publication
	(1989)	HIGH-TEMPERATURE OXIDATION OF METHYL TERT-BUTYL ETHER. DUNPHY, MP,SIMMIE, JM (1989) HIGH-TEMPERATURE OXIDATION OF METHYL TERT-BUTYL ETHER. Research Paper [Details]