The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable ...

Transition state search is key in chemistry for elucidating reaction mechanisms and exploring reaction networks. The search for accurate 3D transition state structures, however, requires numerous ...

In a paper recently published in Physical Review Letters, Los Alamos National Laboratory researchers offer a new theory that predicts defect density across a variety of phase transitions. The research ...