Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Ali...

<p>Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are...精准测定过渡态（transition states）是解析反应动力学的核心所在。双端点法（double-endpoint methods）即在同时给定初始态与终态的……