Computational reproduction of the C-Se reductive elimination step in gold(III)-catalyzed selenocysteine arylation using ORCA, GFN2-xTB, and OpenBabel.
Jul 30, 2026
A practical guide to the most common methodological errors in Density Functional Theory calculations, explaining why legacy protocols like B3LYP/6-31G* are no longer reliable and how to adopt robust, modern best practices.
Dec 24, 2025