Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 2 of 2 for “"minimum energy path (MEP)"”.
-
Better multivalent battery materials through diffusion high-throughput computations
… I proposed a new scheme for estimating migration minimum- energy path (MEP) geometry and energetics (PathFinder and ApproxNEB). By testing our methodology against standard NEB calculations and literature values, we find that the PathFinder algorithm can reliably predict the geometry of cation …
-
Computational studies of the structure, dynamics, and catalysis of the hepatitis delta virus ribozyme
… discovered in the RNA genome of the human pathogen HDV, where it played a crucial role in the viral life cycle, cleaving site-specifically the multimeric copies of the RNA genome into monomeric pieces. More recently, HDV-like ribozymes have been shown to be widespread across all kingdoms of …