Contact Info


Head shot of Ashley McNeill
  • Doctor of Philosophy in Physical Chemistry, The University of Alabama, Tuscaloosa, Ala., 2020
  • Master of Library and Information Science, University of Southern Mississippi, Hattiesburg, Miss., 2015
  • Master of Science in Chemistry, University of Rhode Island, South Kingston, R.I., 2013
  • Bachelor of Science in Chemistry, Austin Peay State University, Clarksville, Tenn., 2011

Ashley McNeill loves sharing her excitement about science and the way the world works. Her very favorite parts of science are where chemistry and physics collide--the more math, the better! Instead of working with chemicals in the lab, she now models molecules and molecular phenomena with computers. McNeill also serves as a Springfield College hub for information about finding a career in the health professions.

Research Interests

  • Computational chemistry
  • Electronic structure calculations
  • Atmospheric chemistry
  • Amino acids and small peptides
  • Chemical education

Courses Taught

  • Chemistry Survey (CHEM 101/102)
  • General Chemistry I & II (CHEM 121-124)
  • Analytical Chemistry (CHEM 340/341)
  • SCSM 101

Certifications and Memberships

  • Recording Secretary of New England Association of Chemistry Teachers
  • Member of Northeast Association of Advisors for the Health Professions
  • Member of American Chemical Society

Selected Works

Conferences and Presentations

  • 13C Fractionation During Aqueous Alanine Transamination (oral). Southeast Regional Meeting of the American Chemical Society – Savannah, GA – October 20-23, 2019
  • Computational Prediction of Gas-Phase Acidities for Small Acidic Peptides and Their Amides (poster). American Society for Mass Spectrometry, Conference on Mass Spectrometry and Allied Topics – Atlanta, GA – June 2-6, 2019
  • Energetics of CO2- in Aqueous Solution (oral). Lester Andrews Graduate Research Symposium – Starkville, MS – May 21-23, 2019
  • Elucidation of CID fragment identities and properties for mass spectrometric studies of peptides (poster). American Chemical Society – New Orleans, LA – March 18-23, 2018
  • Calculated bond dissociation energies of simple peptides for use in analyzing collision induced dissociation processes (poster). Southeast Theoretical Chemistry Association – Oxford, MS – May 18-20, 2017
  • Calculated bond dissociation energies of simple peptides for use in analyzing collision induced dissociation processes (poster). Lester Andrews Graduate Research Symposium – Starkville, MS – May 30-31, 2017 – won second place
  • Calculated bond dissociation energies for use in analyzing collision induced processes for small amino acids (poster). Southeast Regional Meeting of the American Chemical Society – Columbia, South Carolina – October 23-26, 2016
  • Peroxide measurements in the Deep Convective Clouds and Chemistry campaign using multi-reagent ion chemical ionization mass spectrometry and ab initio calculations (poster). American Chemical Society – New Orleans, Louisiana – April 7-11, 2013
  • Oceanographic and Atmospheric Research at the Graduate School of Oceanography (oral). Tavern Hall Preservation Society – Kingston, Rhode Island – November 16, 2012


1. Loring, J. S.; Qafoku, O.; Thompson, C.; McNeill, A.; Vasiliu, M.; Dixon, D.; Miller, Q.; McGrail, B.; Rosso, K.; Ilton, E.; Schaef, H. Synergistic Coupling of CO2 and H2O During Expansion of Clays in Supercritical CO2-CH4 Fluid Mixtures. Accepted to Environ. Sci. Technol. 2021, 55, 11192-11203. DOI:10.1021/acs.est.1c00275

2. McNeill, A. S.; Peterson, K. A.; Dixon, D. A. Polarizabilities of Neutral Atoms and Atomic Ions with a Noble Gas Electron Configuration. J. Chem. Phys. 2020, 153, 174304-1 – 174304-12. DOI:10.1063/5.0026876

3. McNeill, A. S.; Zhao, C.-G.; Appel, A.; Stanbury, D. M.; Dixon, D. A. The H/H- Redox Couple and Absolute Hydration Energy of H-. J. Phys Chem. A 2020, 124, 6084 – 6095. DOI:10.1021/acs.jpca.0c03833

4. Mishra, M. K.; Kelley, S. P.; Smetana, V.; Dixon, D. A.; McNeill, A. S.; Mudring, A.-V.; Rogers, R. D. Crystallographic Evidence of Watson-Crick Connectivity in the Base Pair of Anionic Adenine with Thymine. Proc. Natl. Acad. Sci. USA, 2020, 117, 1 – 7. DOI:10.1073/pnas.2008379117

5. Chen, M.; McNeill, A. S.; Hu, Y.; Dixon, D. A. Elucidation of Bottom-Up Growth of CaCO3 Involving Prenucleation Clusters from Structure Predictions and Decomposition of Globally Optimized (CaCO3)n Nanoclusters. ACS Nano 2020, 14, 4153 – 4165. DOI:10.1021/acsnano.9b08907

6. McNeill, A. S.; Dallas, B.; Eiler, J.; Bylaska, E. J.; Dixon, D. A. Reaction Energetics and 13C Fractionation of Alanine Transamination in the Aqueous and Gas Phase. J. Phys. Chem. A 2020, 124, 2077 – 2089. DOI:10.1021/acs.jpca.9b11783

7. Miller, Q. R. S.; Dixon, D. A.; Burton, S. D.; Walter, E. D.; Hoyt, D. W.; McNeill, A. S.; Moon, J. D.; Thanthiriwatte, K. S.; Ilton, E.; Qafoku, O.; Thompson, C. J.; Schaef, H. T.; Rosso, K. M.; Loring, J. S. Surface-Catalyzed Oxygen Exchange During Mineral Carbonation in Nanoscale Water Films. J. Phys. Chem. C 2019, 123, 12871 – 12885. DOI:10.1021/acs.jpcc.9b02215

8. McNeill, A. S.; Dixon, D. A. Energetics of CO2- in Aqueous Solution. J. Phys. Chem. A 2019, 123, 1243 – 1259. DOI:10.1021/acs.jpca.8b11220

9. Cui, C.; McNeill, A. S.; Jackson, W. C.; Raddatz, M. A.; Dixon, D. A.; Cassady, C. J. Experimental and Computational Study of the Gas-Phase Acidities of Acidic Di- and Tripeptides. J. Phys. Chem. B 2019, 123, 606 – 613. DOI:10.1021/acs.jpcb.8b10924

10. McNeill, A. S.; Cui, C.; Miller, S. R.; Stover, M. L.; Burns, M.; Cassady, C. J.; Dixon, D. A. Bond Dissociation Energies in Glycine, Alanine, and Dipeptide Deprotonated Anions for Use in Analyzing Collision-Induced Dissociation Processes. Int. J. Mass Spectrom. 2018, 429, 212 – 226. DOI:10.1016/j.ijms.2018.02.001