Articles tagged with #publication




Complexity Reduction in Density Functional Theory: Locality in Space and Energy

I announce a publication I worked on in our series on Complexity Reduction. I provide a teaser for the paper results using a magic trick related to eigenvalues.



Experimental–theoretical study of laccase as a detoxifier of aflatoxins

I share a publication I worked on where we studied the Laccase enzyme for bioremediation application.



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.