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19982023
most citedAccelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution

224 citations · 654 across the 20 of their papers we have counts for

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Showing 2019 · physics.chem-phShow 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…