Automating Reaction Pathway Discovery with AMS PESExploration

Part 2 of our AMS Weekly Video Series

In computational chemistry, identifying reaction pathways and transition states has long been one of the most time-consuming steps in mechanistic studies. Traditionally, researchers relied heavily on chemical intuition and manual trial and error to find transition states — often spending days or even weeks refining their results.

In this week’s video, we introduce the PESExploration module — a powerful tool that automates the discovery of reaction pathways. Instead of manually pre-guessing geometries, PESExploration systematically maps the potential energy surface, identifying local minima, transition states, and full reaction networks.

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Using the example of water splitting on a TiO₂ surface, the video demonstrates how easy it is to set up, run, and visualize a PESExploration calculation. You’ll see how the module identifies reactive events in real time, providing immediate insights into reaction energetics and kinetics — all within the AMS interface.

With PESExploration, you can move beyond intuition and embrace a systematic, automated approach to understanding chemical reactivity.

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Stay tuned for next week’s episode in our AMS video series, where we’ll continue exploring tools that accelerate materials and molecular discovery.

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