Yoshihiro Yayama

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...