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20182025
most citedExceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles

625 citations · 1.4k across the 15 of their papers we have counts for

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Showing 2019 · physics.chem-phShow all

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physics.chem-ph2019

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…