most citedVibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces

1 citations · 1 across the 1 of their papers we have counts for

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2 papers

physics.chem-ph2026★ 1 cited

Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces

Ayaki Sunaga, Albert P. Bartók, Edit Mátyus

Electric dipole and polarizability surfaces are developed for the methanol (CHOH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of…

physics.chem-ph2026

Regularity Priors for the Linear Atomic Cluster Expansion

James P. Darby, Joe D. Morrow, Albert P. Bartók +3

Machine-learned interatomic potentials enable large systems to be simulated for long time scales at near ab-initio accuracy. This accuracy is achieved by fitting extremely flexible…