This four-year National Science Foundation Project Grant of $500,000 provides funding to the University of New Mexico from July 2023 to June 2027 to advance fundamental understanding of surface reaction dynamics through computational methods. Led by Professor Hua Guo, UNM researchers will use density functional theory, machine learning, and classical, semi-classical, and quantum mechanical simulations to characterize elementary surface processes such as adsorption, desorption, scattering, diffusion and reactions. This work under the Mathematical and Physical Sciences program aims to establish predictive models for interfacial phenomena in applications like corrosion, device fabrication and catalysis. Students will gain experience in computational research through collaborations with experimentalists. Outcomes seek to better elucidate non-Born-Oppenheimer effects, nuclear quantum effects, and mode specificity in reactivity and energy dissipation at metal and semiconductor interfaces.
Mod # | Description | Reason For Modification | Federal Obligation (Click to sort descending) | Date (Click to sort ascending) |
|---|---|---|---|---|
| Not listed | $500.0k | 5/30/23 |