Application of Neural Network Potentials to Modelling Transition States

Chem. Commun., 2025, Accepted Manuscript DOI: 10.1039/D5CC02090E, Communication Ross James Urquhart, Alexander van Teijlingen, Tell Tuttle Transition state modelling remains a challenge in computational chemistry, often requiring chemical intuition and expensive, iterative recalculations. This work presents a more efficient approach using umbrella sampling to explore free...