Articles tagged with #publication

Exploratory data science on supercomputers for quantum mechanical calculations

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

Sorting drug conformers in enzyme active sites: the XTB way

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

Positivity preserving density matrix minimization at finite temperatures via square root

I update you on a recent paper for finite temperature calculations and my recent fun in Baltimore.

Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling

I share a paper I worked on about predicting virus mutations with Density Functional Theory and about my recent trip to Chiba.

Roadmap on Electronic Structure Codes in the Exascale Era

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