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Theoretical studies on the electronic structures of cascade polyol-attached p-dihydroxyborylphe-(nylalanine(BPA)) and its derivatives BPA(OH),BPA(OH)_(2),BPA(OH)_(4) were carried out by using the… Continue Reading
Based on the theoretical linear solvation energy relationship(LSER) parameters,a new QSAR model was established to correlate the acute toxicities of 56 phenylsulfonyl carboxylate compounds.All the… Continue Reading
In this paper,DFT,QCISD and CCSD(T)quantum chemistry methods were used to investigate the isomerization of NC3O species.Five isomers were located including four chainlike species and one… Continue Reading
The process of association reaction in telechelic polymer solution was investigated by dissipative particle dynamics(DPD)simulation method.We studied the effect of some master factors such as the… Continue Reading