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Chakhon Salee

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Open access Jul 2026

Electronic circular dichroism prediction on monomeric and dimeric γ-lactone derivatives: An important role of conformational averaging

The electronic circular dichroism (ECD) of a series of monomeric and dimeric γ-lactones was investigated using time-dependent density functional theory (TDDFT) and simplified TDDFT. Given the inherent conformational flexibility of these compounds, a multi-conformer conformational replica exchange sampling technique (CR...

Jiraporn Arunpanichlert, Chakhon Salee, Thitiwut Deenor et al. · 0 citations

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