Sponsor: NATIONAL AERONAUTICS AND SPACE ADMINISTRATION THROUGH PENNSYLVANIA STATE UNIVERSITY
This project approaches predictions of H-isotope exchange in relevant molecules with Density Functional Theory calculations of vibrational energies in site-specific and multiple substitutions for molecules of interest. The theoretical studies will further consider approximations and errors inherent to the methods and will encompass alternate visions of how such problems could be approached.
Posting date: Tue, 06/05/2018
Award start date: Mon, 01/01/2018
Award end date: Sat, 12/31/2022