Fernanda Duarte

Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions

Efficient and reliable identification of transition states (TS) is critical for reaction modeling. Among the available approaches, the combination of double-ended TS search with eigenvector-following, referred to as hierarchical TS search, is an effective tool for locating TSs starting from reactant and product geome...