French Coffee

After my recent trip to France, I have some thoughts and experiments about how to brew a "un café".



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.



Scipy Optimization for Chemistry

In this post, we explore how useful Scipy's optimization routines are for chemistry applications.