Elvira R. Sayfutyarova

1. Recent developments in the PySCF program package
   2020/02/29 by Qiming Sun, Xing Zhang, Samragni Banerjee +56 · 1,189 citations
   Chemical Engineering · Chemistry · Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Chemistry #Computational science #Computer science #Database #Engineering #Machine Learning in Materials Science #Molecule #Programming language #Python (programming language) #Quantum chemistry #Software engineering #Supramolecular chemistry #Systems engineering #Workflow #physics.chem-ph #physics.comp-ph
2. The Python-based Simulations of Chemistry Framework (PySCF)
   2017/01/27 by Qiming Sun, Sun, Qiming, Timothy C. Berkelbach +22 · 174 citations
   Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Surface Chemistry and Catalysis #physics.chem-ph