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.
The Lennard-Jones potential is a well studied model potential describing the interaction of molecules. In this post, I will explore parameterizing the Lennard-Jones potential using Quantum Chemistry calculations.
A recent update to the gfortran program is breaking compiliation of many legacy software packages. I will describe the underlying cause and possible mitigation strategies.
py3Dmol is a convenient python model for visualizing molecules inside python notebooks. Here I will provide a tutorial for using py3Dmol, including some advanced features.