Open access
Aug 2026
Comprehensive Evaluation of Oxidation Resistance for Tertiary Phosphines Using Universal Machine Learning Interatomic Potential-Aided Molecular Dynamics Simulation
Tertiary phosphines play important roles in a wide range of chemical reactions, but they suffer from oxidation in air. Here, we propose a computational workflow for the comprehensive prediction of oxidation resistance in tertiary phosphines based on molecular dynamics (MD) simulations using Matlantis PFP, a universal m...
Toshiya Sato, Y. Asai, Uika Koshimizu et al.
· JACS Au · 0 citations