Evolving transition-state search with agentic large language models
Accurate identification of transition states (TSs) is fundamental to computational chemistry. Modern reaction-discovery efforts increasingly rely on curating and completing large reaction datasets, where even a small fraction of TS-search failures can leave key pathways unresolved and bias the resulting reaction networ...
Jan A. Meissner, Philipp Kuboth, Jan Meisner
· npj Computational Materials · 1 citation