The Clayborne Research Group is involved in a variety of research endeavors using computational approaches. The goal is to understand the properties of molecular and nanoscale building blocks to develop materials of technological importance. Many of our studies require computational methods from quantum mechanical to atomistic and beyond. Please explore the projects page and publications to learn more about our ongoing research.
Chemical and Physical Properties of Structurally Precise Nanoparticles
Structurally precise nanoparticles provide an intermediate state between molecular and bulk phases of matter. Subsequently, the properties can be strikingly different from both molecular and bulk systems. Adding to their intrigue is the ease at which their inorganic metallic core can be functionalized with organic or metal-organic ligands. This along with their (sub)nanometer size, has promoted their exploration as components of nanoelectronics, biosensing schemes, photochemical applications, and as electrocatalysts. Understanding these systems can lead to advances in photochemical, electrochemical, and environmental technologies.
We use computational models to characterize the chemical and physical properties of a series of organometallic nanoparticles. We probe photodynamic and electronic properties, nanoparticle formation and dissociation, and the properties of their assemblies. Often we try to correlate our results to experimental observations through collaborative efforts.
Modeling Electrochemical and Heterogeneous catalysis
Catalysis is key in a variety of industrial, biological, environmental, and technological fields. Being able to predict and design materials that can outperform previous surfaces and devices is critical for improving catalytic technologies. At the core of developing future materials, one must understand not only the reaction networks, but also the role of substrate morphology and electronic structure. We are interested in understanding the mechanistic details of various reduction and oxidation reactions on various metal-oxide and nanoscale organometallic structures using computational approaches.