I present a publication I worked on about studying the impact of disorder on the electronic structure of 2CzPN. This is used as motivation to show off our newly packaged PyBigDFT library.

In this post, we explore how useful Scipy's optimization routines are for chemistry applications.

I announce a publication I worked on about low cost density functional theory methods, and use it as motiviation to study various "cheats" in quantum chemistry calculations.

I announce a recent publication I worked on which examines the interactions between the sugar and lignin components of lignocellulose and offer some praise of the OpenBabel toolkit.

I give an overview of a recent publication I worked on which presents a low-cost method to compute electron affinities, ionization potentials, and excitation energies.