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Full-Text Articles in Physical Chemistry
Ab Initio Search For Novel Bxhy Building Blocks With Potential For Hydrogen Storage, Jared K. Olson
Ab Initio Search For Novel Bxhy Building Blocks With Potential For Hydrogen Storage, Jared K. Olson
All Graduate Theses and Dissertations, Spring 1920 to Summer 2023
On-board hydrogen storage presents a challenging barrier to the use of hydrogen as an energy source because the performance of current storage materials falls short of platform requirements. Because boron is one of the lightest chemical elements that can form strong covalent bonds with hydrogen, it provides an excellent opportunity to design new lightweight materials on the basis of novel boron hydride building blocks. Realizing this potential requires an understanding of the electronic structure, chemical bonding, and stability of neutral and anionic BxHy clusters with variable stoichiometry. While a large number of boron hydride compounds are known, …
Dynamics Of Van Der Waals Clusters: Theoretical And Computational Studies, Jordan Aleksander Ramilowski
Dynamics Of Van Der Waals Clusters: Theoretical And Computational Studies, Jordan Aleksander Ramilowski
All Graduate Theses and Dissertations, Spring 1920 to Summer 2023
The marriage of two very powerful techniques – cryogenic matrix isolation spectroscopy and seeded supersonic molecular beams – has led to the development of a novel type of cryogenic matrix isolation spectroscopy in ultracold, near 0 K, He droplets. The technique known as helium nanodroplet isolation (HENDI) has seen tremendeous experimental interest over the past 20 years; this in turn has resulted in the availability of spectroscopic data for many molecules and clusters embedded in He clusters. The experimental findings have motivated a large number of theoretical calculations. This dissertation focuses on theoretical and computational studies of the rotational dynamics …