Research Interests
Our focus is developing and applying efficient methods for designing materials for energy applications. These materials include surfaces, nanoparticles, 2-D materials, interfaces, bulk materials, and liquids. Possible applications include catalysts, solar cells, batteries, and nanoscale devices.
We apply a variety of computational and theoretical tools, including density functional theory, thermodynamic and kinetic modelling, machine learning, and semi-empirical modelling.
Research
We have a variety of research interests relating to computational materials design.
Team
Our Team On The Forefront Of Research
Software and Resources
A Python program that allows predictions of adsorption energies of a variety of atoms and small molecules on many transition metal alloy surfaces.
XPS Fitting From Density of States
A Python script that is useful for fitting peaks from XPS.
A Python program that locates relevant literature, based on papers that are already known to be relevant.