Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids

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.

Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels

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.

Lennard Jones Potential

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.

Legacy Software and gfortran-10

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.

Using py3Dmol

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.