I announce a paper about using XTB for studying reactions, and discuss MCP servers in chemistry.

I share a paper we wrote about data quality in computational chemistry calculations, and spend some time hacking Libxc.

I share a technical note we wrote about some python libraries we've written for electronic structure calculations.

I share a new paper I helped write that is about low cost quantum mechanical methods for computing protein-ligand binding.

I share a recent publication I participated in that provides some insight on the future of electronic structure packages in the exascale era.