In this thesis, I present the development and benchmarking of several theoretical methods designed to enable the rigorous modeling of magnetic properties of molecules containing one or a few heavy atoms, particularly single-molecule magnets. The new methods use a full four-component treatment of relativity, allowing spin–orbit effects to be taken...
Oxide/aqueous and metal/metal oxide interfaces are essential for environmental remediation, catalysis, and corrosion inhibition, in addition to their potential implementation as energy transducers, consumer electronics, and coating products. While these interfaces are critically important, they are difficult to access experimentally under aqueous flow conditions. This thesis describes results obtained with...
When attached to another species (e.g. a nanoparticle), the sequence specificity of DNA can be repurposed to program interactions between such entities and to direct their formation into ordered structures. The research presented in this thesis aims to push the boundaries of structures that can be made via this approach....
Harnessing the metabolic potential of methanotrophic bacteria is a compelling strategy for the bioremediation of environmentally harmful methane gas. Methanotrophs can activate a 105 kcal/mol C-H bond in methane at ambient conditions using metalloenzymes called methane monooxygenases (MMOs). Particulate methane monooxygenase (pMMO) is a copper-dependent, membrane-bound enzyme that is the...