| 1 |
Snakes on the Rungs of Jacob's Ladder: Anomalous Vibrational Spectra from Double-Hybrid DFT Methods
Simmie JM, Somers KP
Journal of Physical Chemistry A, 124(34), 6899, 2020 |
| 2 |
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
Journal of Physical Chemistry A, 121(9), 1890, 2017 |
| 3 |
H-Atom Abstraction Reactions by Ground-State Ozone from Saturated Oxygenates
Wurmel J, Simmie JM
Journal of Physical Chemistry A, 121(42), 8053, 2017 |
| 4 |
An experimental and kinetic modeling study of gamma-valerolactone pyrolysis
De Bruycker R, Carstensen HH, Reyniers MF, Marin GB, Simmie JM, Van Geema KM
Combustion and Flame, 164, 183, 2016 |
| 5 |
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
Journal of Physical Chemistry A, 120(36), 7037, 2016 |
| 6 |
Modeling Nitrogen Species as Pollutants: Thermochemical Influences
Bugler J, Somers KP, Simmie JM, Guthe F, Curran HJ
Journal of Physical Chemistry A, 120(36), 7192, 2016 |
| 7 |
Validation of a Database of Formation Enthalpies and of Mid-Level Model Chemistries
Simmie JM, Sheahan JN
Journal of Physical Chemistry A, 120(37), 7370, 2016 |
| 8 |
Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals
Somers KP, Simmie JM
Journal of Physical Chemistry A, 119(33), 8922, 2015 |
| 9 |
Pyrolysis Pathways of the Furanic Ether 2-Methoxyfuran
Urness KN, Guan Q, Troy TP, Ahmed M, Daily JW, Ellison GB, Simmie JM
Journal of Physical Chemistry A, 119(39), 9962, 2015 |
| 10 |
A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)
Simmie JM
Journal of Physical Chemistry A, 119(42), 10511, 2015 |
