Based on quantum chemical calculations, TLSER model (theoretical linear solvation energy relationships) and atomic charg......

The theoretical linear solvation energy relationship(TLSER) approach was adopted to predict the aqueous solubility and n......

本文在前人研究基础上，基于理论线性溶剂化能相关理论（TLSER），以MOPAC软件计算的量化参数为模型参量，得出了一种新的估算挥发性有机物（VO......