The HMS group has diverse chemical interests spanning electronic structure
of solid-state and non-equilibrium materials, structure-function relationships, and physical organic phenomena.
We are fortunate to have support from the NSF and the University of Oregon, providing access to state-of-the-art computational
facilities. Our primary goal is to perform valuable computational experiments that compliment and guide experimental studies
by providing atomic resolution of properties that are beyond the reach of conventional experimental chemistry.
Currently seek to make electronic insights into three general research areas:
Chemistry of metal-organic frameworks
Metal-organic frameworks (MOFs) are a class of solid-state porous materials composed of inorganic clusters spatially supported by organic ligands. Owing to their porosity MOFs boast extremely high surface area. Furthermore their combination of compositional and topological diversity enables unprecedented access to physical properties only arising from their structure-function relationships. For example, these hybrid materials have garnered increased interest over the past two decades due to their potential applications in gas storage and separation, catalysis, sensors, and as battery materials. The realization of electrically conductive MOFs would make them attractive targets for implementation as sensors and electrocatalysts. Yet, despite the compositional diversity of these materials, there are only fleeting examples of electrically conductive MOFs, with limited compositional and topological scope. One objective of the HMS group is to use electronic structure calculations to uncover operative design principles that underpin the development of future electrically conductive MOFs.
Historic interest in amorphous materials (i.e. materials with no repeating crystallographic order) stems from their cheap processing and comparable chemical properties to their crystalline counterparts. For example, both amorphous and crystalline SiO2 are transparent and insulating, and the former is used in essentially all buildings: glass. The persistence of physical and chemical properties in more complex amorphous structures (e.g. non-crystalline MOFs) is relatively unknown. Given the inherent lack of order, most experimental characterization is not applicable. But with loss of order comes challenges for computational chemistry, too. The HMS group is interested in the prediction of chemical properties arising from diminishing symmetry and increased disorder in solid-state materials.
Surface structures and properties
All materials have surfaces, where a surface is broadly defined as the boundary between two material regions. It is the chemistry at these interfaces that enables catalysis. It is unlikely, however, that the topology of a surface is static throughout its lifetime. Furthermore, conventional DFT often invokes a static picture of a surface and gleans electronic information from this highly idealized structure. The HMS group is interested in the discovery of non-equilibrium surface structure and its impact on the prediction of chemical properties arising at the interface.
Representative papers will go here, with links.