Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP

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.

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.

Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity

I announce a new publication which explores the potential of linear scaling DFT for practical calculations.

Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding

I announce a new publication involving the development of new COVID-19 medicines.