Articles tagged with #publication




Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures

I announce a publication I worked on about studying mutations of the SARS-CoV-2 spike protein and describe some tools for studying mutations.



Probing Disorder in 2CzPN using Core and Valence States

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.



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.