most citedLocating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces

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physics.chem-ph2025★ 2 cited

Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces

Diptarka Hait, Jan D. Estrada Pabón, Martin Stöhr +1

Efficient and reliable identification and optimization of transition state structures is a longstanding challenge in computational chemistry. Popular chain-of-states methods requir…