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20082022
most citedAutomated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods

227 citations · 514 across the 14 of their papers we have counts for

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Showing 2019Show all

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physics.chem-ph2019★ 18 cited

Ring Polymer Molecular Dynamics and Active Learning of Moment Tensor Potential for Gas-Phase Barrierless Reactions: Application to S + H2

Ivan S. Novikov, Alexander V. Shapeev, Yury V. Suleimanov

Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this…