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John M. Simmie

John M. Simmie

D-Index & Metrics

Chemistry

D-Index
60
Citations
12115
World Ranking
9749
National Ranking
25

Overview

John M. Simmie is affiliated with the National University of Ireland, Galway in Ireland and focuses on research primarily within materials science and chemistry. Their work spans multiple subfields, including materials chemistry, organic chemistry, atomic and molecular physics and optics, physical and theoretical chemistry, and spectroscopy.

The scope of their research is reflected in several publication topics, notably crystallization and solubility studies, X-ray diffraction in crystallography, advanced chemical physics studies, chemical reaction mechanisms, chemical thermodynamics and molecular structure, crystallography and molecular interactions, and molecular spectroscopy and structure.

Frequent co-authors collaborating with John M. Simmie include Patrick McArdle, Andrea Erxleben, Ciarán O'Malley, Lamis Alaa Eldin Refat, and Judith Würmel.

Publication venues where John M. Simmie has frequently contributed are:

  • The Cambridge Structural Database
  • International Journal of Chemical Kinetics
  • The Journal of Physical Chemistry A
  • Crystal Growth & Design
  • Chemistry - A European Journal

Selected recent publications include:

  • "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" (2020), Journal of Physical and Chemical Reference Data
  • "C 2 H 5 NO Isomers: From Acetamide to 1,2-Oxazetidine and Beyond" (2022), The Journal of Physical Chemistry A
  • "Snakes on the Rungs of Jacob's Ladder: Anomalous Vibrational Spectra from Double-Hybrid DFT Methods" (2020), The Journal of Physical Chemistry A

Best Publications

  • A comprehensive modeling study of hydrogen oxidation

    Marcus Ó Conaire;Henry J. Curran;John M. Simmie;William J. Pitz

  • Detailed chemical kinetic models for the combustion of hydrocarbon fuels

    John M. Simmie

  • Bio-butanol: Combustion properties and detailed chemical kinetic model

    G. Black;H.J. Curran;S. Pichon;J.M. Simmie

  • Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate

    S. Dooley;H.J. Curran;J.M. Simmie

  • Methane/propane oxidation at high pressures: Experimental and detailed chemical kinetic modeling

    Eric L. Petersen;Danielle M. Kalitan;Stefanie Simmons;Gilles Bourque

  • Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine

    W.J. Pitz;C.V. Naik;T. Ní Mhaoldúin;C.K. Westbrook

  • Burning velocities of dimethyl ether and air

    Catherine A Daly;John M Simmie;Judith Würmel;Nabiha DjebaÏli

  • Experimental and modeling study of C5H10O2 ethyl and methyl esters.

    W. K. Metcalfe;S. Dooley;H. J. Curran;J. M. Simmie

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

    John M Simmie;Kieran P Somers

  • Experimental and modeling study of methyl cyclohexane pyrolysis and oxidation.

    J. P. Orme;H. J. Curran;J. M. Simmie

  • The oxidation and ignition of dimethylether from low to high temperature (500–1600 K): Experiments and kinetic modeling

    Philippe Dagaut;Catherine Daly;John M. Simmie;Michel Cathonnet

  • Methyl formate oxidation: Speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model

    S. Dooley;M. P. Burke;M. Chaos;Y. Stein

  • The influence of fuel structure on combustion as demonstrated by the isomers of heptane: a rapid compression machine study

    Emma J. Silke;Henry J. Curran;John M. Simmie

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

    Kieran P. Somers;John M. Simmie;Fiona Gillespie;Christine Conroy

  • A rapid compression machine study of the oxidation of propane in the negative temperature coefficient regime

    S.M. Gallagher;H.J. Curran;W.K. Metcalfe;D. Healy

  • Enthalpies of formation, bond dissociation energies and reaction paths for the decomposition of model biofuels: ethyl propanoate and methyl butanoate.

    Ahmed M. El-Nahas;Maria V. Navarro;John M. Simmie;Joseph W. Bozzelli

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

    Kieran P. Somers;John M. Simmie

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

    Kieran P Somers;John M Simmie;Fiona Gillespie;Ultan Burke

  • Methane/propane mixture oxidation at high pressures and at high, intermediate and low temperatures

    D. Healy;H.J. Curran;S. Dooley;J.M. Simmie

  • A Multiple Shock Tube and Chemical Kinetic Modeling Study of Diethyl Ether Pyrolysis and Oxidation

    K. Yasunaga;F. Gillespie;J. M. Simmie;H. J. Curran

  • Modeling and Experimental Investigation of Methylcyclohexane Ignition in a Rapid Compression Machine

    W J Pitz;C Naik;T N Mhaold in;C K Westbrook

Frequent Co-Authors

Henry J. Curran
Henry J. Curran University of Galway
Philippe Dagaut
Philippe Dagaut Centre national de la recherche scientifique, CNRS
Charles K. Westbrook
Charles K. Westbrook Lawrence Livermore National Laboratory
William J. Pitz
William J. Pitz Lawrence Livermore National Laboratory
Frédérique Battin-Leclerc
Frédérique Battin-Leclerc University of Lorraine
Kevin Van Geem
Kevin Van Geem Ghent University
Eric L. Petersen
Eric L. Petersen Texas A&M University
Pierre-Alexandre Glaude
Pierre-Alexandre Glaude University of Lorraine
Joseph W. Bozzelli
Joseph W. Bozzelli New Jersey Institute of Technology
Olivier Herbinet
Olivier Herbinet University of Lorraine

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