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. It requires only the surface structure; no calculated values are needed as input. This allows predictions in << 1s. Click here for the code and here for the manuscript describing it.
XPS Fitting From Density of States
A Python script that is useful for fitting peaks from XPS. The script takes a density of states of a material, typically calculated using density functional theory, and the experimental peak, and performs the fit. The code is given in the supporting information of the paper describing the method (click here).
A Python program that locates relevant literature, based on papers that are already known to be relevant. Here is the code, and here is the manuscript describing it.