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.
I announce a new publication which explores the potential of linear scaling DFT for practical calculations.
I announce a new publication involving the development of new COVID-19 medicines.
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.