We aim to understand Navy-relevant materials and nano-systems at a molecular level, through first-principles-based modeling and simulation. Methods used for these studies include density functional theory (DFT), ab initio molecular dynamics (AIMD), and system-tailored modeling. Current areas of interest include (1) biopolymers, (2) novel battery materials, (2) surface science, (3) vibrational signatures of chemical reaction products, (4) oxidative reaction pathways in hydrocarbons, (5) and low-dimensional materials. 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

Additional Benefits

Relocation

Awardees who reside more than 50 miles from their host laboratory and remain on tenure for at least six months are eligible for paid relocation to within the vicinity of their host laboratory.

Health insurance

A group health insurance program is available to awardees and their qualifying dependents in the United States.