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Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Lo...

Beginning with the seminal paper of Born and Oppenheimer (BO) [1] in 1927, the concept of the potential energy surface (PES) plays a critical role in the description, simulation, and modeling of molecular systems. It provides the basis [2] for understanding the processes associated with the nuclear motions in molecules. By going beyond the characteristic stationary points and barriers, full dimensional, accurat...