Journal of molecular modeling
Influence of Gaussian calculation method settings on QSRR model accuracy for DFT-calculated phenolic acid solubility energy.
Hongyue Li, Shiyuan Sun, Zhou Fang, Danrong Ni, Xinran Zhang, Shuting Zhang, Shushuang Shen, Changhai Sun, Liting Mu
Published: 202510.1007/s00894-025-06571-w
Abstract
CONTEXT: Quantitative structure-retention relationship is a key method for rapidly predicting the retention time of compounds. However, there have been few systematic studies on the application of QSRR to predict the retention time of phenolic acids,…
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