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J. R. Gomes

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Open access Jul 2026

A new united atom force field for alkylamines.

We develop and validate a new united-atom (UA) model for alkylamines under the polarization consistent approach (PolCA) formalism. Making use of recent theoretical developments in the treatment of polarization effects, we apply post facto polarization corrections to improve the accuracy and transferability of the model...

M. Barrera, J. R. Gomes, Miguel Jorge · Physical Chemistry, Chemical... · 0 citations