All Stories

  1. High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method

    Article • The Journal of Physical Chemistry A, January 2023, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  2. Hierarchical Study of the Reactions of Hydrogen Atoms with Alkenes: A Theoretical Study of the Reactions of Hydrogen Atoms with C2–C4 Alkenes

    Article • The Journal of Physical Chemistry A, June 2021, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  3. Theoretical Study of the Reaction of Hydrogen Atoms with Three Pentene Isomers: 2-Methyl-1-butene, 2-Methyl-2-butene, and 3-Methyl-1-butene

    Article • The Journal of Physical Chemistry A, December 2020, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  4. Ethyl lactate: a sinister molecule exhibiting high chemical diversity with potential as a “green” solvent

    Article • International Journal of Chemical Kinetics, November 2020, Wiley

    Dr Kieran Patrick Somers

  5. Snakes on the Rungs of Jacob’s Ladder: Anomalous Vibrational Spectra from Double-Hybrid DFT Methods

    Article • The Journal of Physical Chemistry A, August 2020, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  6. An ab Initio/Transition State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part II: Pressure Dependent Rate Constants and Implications for Combustion Modeling

    Article • The Journal of Physical Chemistry A, May 2020, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  7. Ab Initio/Transition-State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part I: Potential Energy Surfaces, Thermochemistry, and High-Pressure Limiting Rate Constants

    Article • The Journal of Physical Chemistry A, October 2019, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  8. Theoretical, Experimental, and Modeling Study of the Reaction of Hydrogen Atoms with 1- and 2-Pentene

    Article • The Journal of Physical Chemistry A, September 2019, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  9. An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements

    Article • Combustion and Flame, November 2018, Elsevier

    Dr Kieran Patrick Somers

  10. New experimental insights into acetylene oxidation through novel ignition delay times, laminar burning velocities and chemical kinetic modelling

    Article • Proceedings of the Combustion Institute, August 2018, Elsevier

    Dr Kieran Patrick Somers

  11. Species measurements of the particulate matter reducing additive tri–propylene glycol monomethyl ether

    Article • Proceedings of the Combustion Institute, July 2018, Elsevier

    Dr Kieran Patrick Somers

  12. The importance of endothermic pyrolysis reactions in the understanding of diesel spray combustion

    Article • Fuel, July 2018, Elsevier

    Dr Kieran Patrick Somers

  13. A chemical kinetic interpretation of the octane appetite of modern gasoline engines

    Article • Proceedings of the Combustion Institute, June 2018, Elsevier

    Dr Kieran Patrick Somers

  14. A Kinetic Modelling Study of Alcohols Operating Regimes in a HCCI Engine

    Article • SAE International Journal of Engines, September 2017, SAE International

    Dr Kieran Patrick Somers

  15. Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modeling and Simulation

    Article • The Journal of Physical Chemistry A, February 2017, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  16. Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures

    Article • Proceedings of the Combustion Institute, January 2017, Elsevier

    Dr Kieran Patrick Somers

  17. The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene

    Article • Proceedings of the Combustion Institute, January 2017, Elsevier

    Dr Kieran Patrick Somers

  18. Modeling Nitrogen Species as Pollutants: Thermochemical Influences

    Article • The Journal of Physical Chemistry A, August 2016, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  19. A comprehensive experimental and modeling study of isobutene oxidation

    Article • Combustion and Flame, May 2016, Elsevier

    Dr Kieran Patrick Somers, Prof. Majed A. Alrefae

  20. Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals

    Article • The Journal of Physical Chemistry A, August 2015, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  21. Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies

    Article • The Journal of Physical Chemistry A, July 2015, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  22. Revisiting the Kinetics and Thermodynamics of the Low-Temperature Oxidation Pathways of Alkanes: A Case Study of the Three Pentane Isomers

    Article • The Journal of Physical Chemistry A, July 2015, American Chemical Society (ACS)

    Dr Kieran Patrick Somers

  23. An experimental and kinetic modeling study of the pyrolysis and oxidation of n-C3C5 aldehydes in shock tubes

    Article • Combustion and Flame, February 2015, Elsevier

    Dr Kieran Patrick Somers

  24. An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures

    Article • Combustion and Flame, February 2015, Elsevier

    Dr Kieran Patrick Somers

  25. The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Kieran Patrick Somers

  26. A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation

    Article • Combustion and Flame, November 2013, Elsevier

    Dr Kieran Patrick Somers

  27. A Quantum Chemical Study of the Abnormal Reactivity of 2-Methoxyfuran

    Article • International Journal of Chemical Kinetics, June 2013, Wiley

    Dr Kieran Patrick Somers

  28. Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study

    Article • The Journal of Chemical Thermodynamics, March 2013, Elsevier

    Dr Kieran Patrick Somers

  29. A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation

    Article • Proceedings of the Combustion Institute, January 2013, Elsevier

    Dr Kieran Patrick Somers