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Kai-Sheng Song

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Open access Sep 2026

Efficient Tensorized Evaluation of Permutation Invariant Polynomials for Representing Potential Energy Surfaces

Permutation invariant polynomials (PIPs), together with related polynomial-based invariant descriptors such as fundamental invariants (FIs), are widely used in constructing high-fidelity global potential energy surfaces (PESs) of molecules that contain identical atoms. Although the monomial symmetrization approach (M...

Jun-Hong Li, Kai-Sheng Song, Hua Guo et al. · 0 citations
Aug 2026

Final-State-Resolved Dynamics of the OH + CH3OH Reaction from Full-Dimensional Quasi-Classical Trajectory Simulations.

State-resolved dynamics of the OH + CH3OH hydrogen-abstraction reaction, OH + CH3OH → CH2OH + H2O (R1) and OH + CH3OH → CH3O + H2O (R2), has been investigated using full-dimensional quasi-classical trajectory (QCT) calculations on a recently developed high-accuracy potential energy surface (PES). Selective single-quant...

Kai-Sheng Song, Jun Li · 0 citations

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