We aim to understand Navy-relevant materials and nano-systems at a molecular level through first-principles-based simulations. Methods used for these studies include density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Current areas of interest include (1) electronic structure of novel battery materials, (2) surface chemistry of 2D materials, and (3) oxidative reaction pathways in hydrocarbons. These efforts involve close collaboration with experimental research teams.

 

References:

Bazargan, G., Schweigert, I.V. and Gunlycke, D., 2022. Adsorption of organophosphate nerve agent VX on the (101) surface of anatase titanium dioxide. Surface Science, 716, p.121957.

Lee, W.K., Bazargan, G., Gunlycke, D., Lam, N.T., Travaglini, L., Glover, D.J. and Mulvaney, S.P., 2023. Protonic conductivity in metalloprotein nanowires. Journal of Materials Chemistry C, 11(10), pp.3626-3633.

 

Ratchford, D.C., Breslin, V.M., Michael, T.J., Bazargan, G., Brown, P.A., Gunlycke, D., Yeom, J., Dunkelberger, A.D., Owrutsky, J.C., Balow, R.B. and Simpkins, B.S., 2023. Strain-Induced Modification of Photoluminescence in Quasi-2D Perovskite Thin Films. The Journal of Physical Chemistry C, 127(13), pp.6371-6379.

 

Bazargan, G. and Gunlycke, D., 2023. Adsorption of Liquid Crystal Azo Dye Brilliant Yellow on Monolayers of Graphene and Boron Nitride. NRL Memorandum Report.

 

Bazargan, G. and Gunlycke, D., 2023. Enhancing protonic movement in meta-polyaniline thin films by chemical functionalization. Materials Chemistry and Physics, 297, p.127267.

key words

Theoretical Chemistry; Materials Science; Quantum Chemistry; Molecular Modeling; Density Functional Theory; Molecular Dynamics; Nano-systems; Reaction Pathways; Transition State Theory; Chemical Kinetics

Citizenship:  Open to U.S. citizens and permanent residents

Level:  Open to Postdoctoral applicants