Journal Articles

* Bold author names are undergraduate researchers

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1. Leber, P., Kidder, K., Viray, D., Dietrich-Peterson, E., Fang, Y., and Davis, A.C., Stereoselectivity in a Series of 7-Alkylbicyclo[3.2.0]hept-2-enes: Experimental and Computational Perspectives, J. Phys Org Chem, 2018, 31:e3888. https://doi.org/10.1002/poc.3888. – Cover Article

2. Mohamed, S.Y., Davis, A.C., Rashidi, M.J., Sarathy, S.M., Computational Kinetics of Hydroperoxybutylperoxy Unimolecular Decomposition: A Study of the Effect of Hydrogen Bonding, J. Phys Chem. A, 2018, 122 (30), p. 6277-6291.

3. Tripathi, R., Burke, U., Ramalingam, A.K., Lee, C., Davis, A.C., Cai, L., Selim, H., Fernandes, R.X., Heufer, K.A., Satathy, S.M., Pitsh, H., Oxidation of 2-methylfuran and 2-methylfuran/n-heptane blends: An experimental and modeling study, Combust. Flame, 2018, 196, p. 54-70.

4. Mohamed, S.Y., Davis, A.C., Rashidi, M.J., Sarathy, S.M., High-Pressure Limit Rate Rules for α-H Isomerization of Hydroperoxyalkylperoxy Radicals,J. Phys. Chem. A, 2018, 112 (14), p. 3626-3639.

5. Green, M.C., Dubnicka, L.J., Davis, A.C., Rypkema, H.A., Francisco, J.S., Slipchenko, L.V., Thermodynamics and kinetics for the free radical oxygen protein oxidation pathway in β-structured peptides, J. Phys. Chem. A, 2016, 120 (16) p.2493-2503

6. Al Rashidi, M., Davis, A. C., Sarathy, S. M., Kinetics of the High-Temperature Combustion of Dibutylether using Composite Computational Methods, Proc. Comb. Inst., 2015, 35(1), p. 385-392.

7. Davis, A.C., and Francisco, J.S., Hydroxyalkoxy Radicals: the Implications of Intramolecular Hydrogen Bonding on Chain Branching Reactions in the Combustion and Atmospheric Decomposition of Hydrocarbons, Phys. Chem. A. 2014, 118(46). P. 10982-11001.

8. Weber, B.W., Pitz, W.J., Mehl, M., Silke, E., Davis, A.C., Sung, C., Experiments and Modeling of the Autoignition of Methylcyclohexane at High Pressure, Combustion and Flame 2014, 161(8). P.1972-1983.

9. Sarathy, S. M., Park, S., Weber, B., Wang, W., Veloo, P., Davis, A.C., Togbe, C., Westbrook, C.K., Park, O., Dayma, G., Luo, Z., Oehlschlaeger, M.A., Egolfopoulos, F., Lu, T., Pitz, W.J., Sung, C., Dagaut, P. (2013). A comprehensive experimental and modeling study of iso-pentanol combustion. Combustion and Flame. 2013, 160(12). P. 2712-2728.

10. Davis, A., and Sarathy, S.M., Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran, J. Phys. Chem. A., 2013. 117(33). P. 7670-7685.

11. Heufer, K.A., Sarathy, S.M., Curran, H.J., Davis, A.C., Westbrook, C.K., Pitz, W.J., Detailed kinetic modeling study of n-pentanol oxidation, Fuel & Energy 2012, 26(11). P. 6678-6685.

12. Davis, A.C., Tangprasertchai, N., and Francisco, J.S., Trends in key chain branching reactions in the decomposition of ethylcyclopentyl and ethylcyclohexyl radicals, Chemistry A European Journal 2012, 18(36) 11296-11305.*

13. Davis, A.C. and J.S. Francisco, Ab initio study of chain branching reactions involving second generation products in hydrocarbon combustion mechanisms. Physical Chemistry Chemical Physics, 2012. 14(4): p. 1343-1351– Cover Article

14. Davis, A.C. and J.S. Francisco, Reactivity Trends within Alkoxy Radical Reactions Responsible for Chain Branching. J. Am. Chem. Soc., 2011. 133(45): p. 18208-18219.

15. Davis, A.C., and Francisco, J.S., Ab Initio study of key branching reactions in biodiesel and Fischer-Tropsch fuels, J. Am. Chem. Soc. 2011, 133(47): p. 19110-19124 – Cover Article

16. Davis, A.C., and Francisco, J.S., Ab Initio study of hydrogen migration across n-alkyl radicals, J. Phys. Chem. A.2011, 115, 2966-2977.

17. Davis, A.C., and Francisco, J.S., Ab Initio study of hydrogen migration across 1-alkylperoxy radicals, J. Phys. Chem. A.2010, 114, 11492-11505.

18. Doan, H. Q., Davis, A. C., and Francisco, J. S. Primary steps in the reaction of OH radicals with peptide systems: Perspective from a study of model amides, J. Phys. Chem. A, 2010, 114, 5342-5357.*

19. Prommer, H., Grassi, M. E., Davis, A. C., and Patterson, B. M.,Modeling of microbial dynamics and geochemical changes in a metal bioprecipitation experiment, Environ. Sci. Technol.,2007, 41, 8433-8438.

20. Davis, A. C., Patterson, B. M., Grassi, M. E., Robertson, B. S., Prommer, H., and McKinley, A. J. Effects of increasing acidity on metal(loid) bioprecipitation in groundwater: Column studies, Environ. Sci. Technol., 2007, 41, 7131-7137.

21. Davis, A. C., Patterson, B. M., Grassi, M. E., McKinley, A. J., and Robertson, B. S. In Bac-Min 2004 Conference, Proceedings; Australasian Institute of Mining & Metallurgy: Parkville Victoria, 2004; Vol. 2004, p 113-118.
     

Presentations

* Bold author names are undergraduate researchers

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1. Davis, A. C., Smith, J., Using 3D-printed models with imbedded magnets to show mirror planes in organic and inorganic chemistry classes. Abstract accepted March 31, 2020. Because of the global COVID-19 pandemic, the 2020 Biennial Conference on Chemical Education was terminated on April 2, 2020, by the Executive Committee of the Division of Chemical Education, American Chemical Society; and, therefore, this presentation could not be given as intended.

2. Davis, A. C., Pan, M., Protter, C., Wagner, D., Computational study of the atmospheric decomposition and combustion pathways of ketoheptylperoxy radicals, 259th ACS National Meeting & Exposition, Philadelphia, Pennsylvania, March 22-26, 2020, Conference Canceled due to COVID-19.

3. Davis, A. C., Lessons in Using a Virtual Reality Molecular Model Kit to Teach Vibrational Mode Nomenclature in an Undergraduate Quantum and Spectroscopy Class, 259th ACS National Meeting & Exposition, Philadelphia, Pennsylvania, March 22-26, 2020, Conference Canceled due to COVID-19.

4. Facey, H., Davis, A. C., Development of a Virtual Reality Molecular Modeling Kit, Mid-Atlantic Regional Meeting of the American Chemical Society, Baltimore, Maryland, May 30th, 2019.

5. Mohamed, S. Y., Davis, A. C., Al Rashidi, M. J., Sarathy, M., High-pressure rate rules for hydroperoxyalkylperoxy radicals isomerization reaction, 10th International Conference on Chemical Kinetics, Chicago, Illinois, May 21-25, 2017.

6. Mondal, S. D., Davis, A. C., Computational Analysis of the Combustion and Atmospheric Decomposition of the cis and trans isomers of Hydroxyalkenylperoxy radicals, 253nd ACS National Meeting & Exposition, San Francisco, California, April 2–6, 2017.*

7. Davis, A. C., Francisco, J. S., Concerted Elimination Vs. Hydrogen Migration in Alkylperoxy Radicals: The Impact of Tunneling at Low Temperatures, Pacifichem 2015, Honolulu, Hawaii, December 15-20, 2015.

8. Al Rashidi, M. J., Davis. A. C., Sarathy, S. M., Kinetics of the High-Temperature Combustion Reactions of Dibutylether Using Composite Computational Methods, 35th International Symposium on Combustion, San Francisco, California, August 3-8, 2014.

9. Davis, A. C., Manion, J. A., Experimental and Theoretical Study of the Reaction of 2,5-Dimethylfuran with H and CH3, 247th ACS National Meeting & Exposition, Dallas, Texas, March 16-20, 2014.

10. Weber, B. W., Pitz, W. J., Sung, C. J., Mehl, M., Silke, E.J., A. C. Davis, Experiments and Modeling of the Autoignition of Methyl-Cyclohexane at High Pressure, 8th Annual U.S. National Combustion Meeting Park City, UT, USA, May 19-22, 2013.

11. Davis, A. C., and Francisco, J. S., What Computational Studies Can Tell Us about the Combustion Mechanisms of Traditional and Alternative Fuels, King Abdulla University of Science and Technology, May 8, 2012.

12. Davis, A. C., and Francisco, J. S., Computational Insights into the Combustion Mechanisms of Traditional and Alternative Fuels, Aberdeen Proving Ground, MD, February 2, 2012.

13. Davis, A.C., Francisco, J.S., Fundamental Chemistry of Alternative Fuels, the 8th International Conference and Exhibition on Chemistry in Industry, Manama, Kingdom of Bahrain, October 18-20, 2010.

14. Davis, A. C., Patterson, B. M., Grassi, M. E., McKinley, A. J., and Robertson, B. S., In Bac-Min 2004 Conference, Proceedings; Australasian Institute of Mining & Metallurgy: Parkville Victoria, Australia 2004

 

Posters

* Bold author names are undergraduate researchers

​

1. Bublin, V., Davis, A. C., Li, H., Leber, P., Computational study of the thermal decomposition of spiro[bicyclo[3.2.0]hept-2-ene-6,1-cyclopropane], 259th ACS National Meeting & Exposition, Philadelphia, Pennsylvania, March 22-26, 2020, Conference Canceled due to COVID-19.

2. Weemaels, K., Davis, A. C., Computational investigation of the oxidation of 2,2,4,4-tetramethylpentane, a model for highly branched hydrocarbon fuels, 259th ACS National Meeting & Exposition, Philadelphia, Pennsylvania, March 22-26, 2020, Conference Canceled due to COVID-19, Submitted electronically.

3. Li, H., Davis, A. C., Atmospheric decomposition of hydrofluoroethenes: Implications of hydrofluoroolefin oxidation for global warming, Mid-Atlantic Regional Meeting of the American Chemical Society, Baltimore, Maryland, May 30th, 2019.

4. Pan, M., Protter, C., Davis, A. C., Computational study of ketoheptylperoxy radical atmospheric decomposition and combustion, 254th ACS National Meeting & Exposition, Washington DC, August 20-24, 2017.*

5. Protter, C., Davis, A. C., Computational study of the atmospheric decomposition and combustion of 2-Ketohept-n-oxy radical, 45th Mid Atlantic Regional, Hershey, PA, June 4-6, 2016.*

6. Mohamed, S. Y., Davis, A. D., Al Rashidi, M. J., Sarathy, S. M., Rate Rules for Conventional and Alternative Isomerization Pathways of Hydroxyalkylperoxy Radicals at the High-Pressure Limit, 36th International Symposium on Combustion, Seoul, Korea, July 31-August 5, 2016.

7. Mondal, S. D., Davis, A. C., Computational Study of the Combustion and Atmospheric Decomposition of 1,3-pentadiene and 1,4-pentadiene, 252nd ACS National Meeting & Exposition, Philadelphia, PA, August 21-25, 2016.*

8. Tripathi, R., Lee, C., Davis, A. C., Ramalingam, K., Selim, H., Heufer, K. A., Fernandes, R. X., Pitsch, H., Sarathy, S. M., Ignition Delay Measurements and Detailed Chemical Kinetic Modeling of 2-Methylfuran/n-Heptane Mixtures, 23rd International Symposium on Gas Kinetics and Related Phenomena, Szeged, Hungary, July 20-25, 2014.

9. Davis, A. C., Manion, J. A., Experimental and Theoretical Study of the Reaction of 2,5-Dimethylfuran with H and CH3, 21st Annual NIST Sigma Xi Postdoctoral Poster Presentation, Gaithersburg, MD, USA, February 12, 2014.

10. Al Rashidi, M., Davis, A., Sarathy, M. A theoretical approach to the investigation of the reaction kinetics of H-abstraction of dibutylether by H-radical 3rd Saudi Arabian Section of the Combustion Institute Annual Meeting, April 2013, Dahran-KSA.

11. Davis, A. C., Sarathy, S. M., A Computational Study of C2-C4 Alkene Oxidation, 248th ACS National Meeting & Exposition, San Francisco, California, August 10-14, 2014.