QSPR models of PCDD/Fs were generated by means of kernel partial least squares. The molecular distance-edge vector method was used as descriptors to get model I for predicting PCDD/Fs retention behavior. The chlorinat...QSPR models of PCDD/Fs were generated by means of kernel partial least squares. The molecular distance-edge vector method was used as descriptors to get model I for predicting PCDD/Fs retention behavior. The chlorinated positions were also used and model II was obtained. In studied cases, the predictive ability of the KPLS model is comparable or superior to those of PLS and ANN. The results indicate that KPLS can be used as an alternative powerful modeling tool for QSPR studies.展开更多
运用有限系统密度矩阵重整化群算法(FS-DMRG),研究拓展Bose-Hubbard模型(即在标准BoseHubbard模型的基础上加入最近邻格点间的粒子相互排斥作用V)发生相变的特征。通过计算系统的局域粒子数密度、单粒子能隙以及压缩系数,分析了系统在...运用有限系统密度矩阵重整化群算法(FS-DMRG),研究拓展Bose-Hubbard模型(即在标准BoseHubbard模型的基础上加入最近邻格点间的粒子相互排斥作用V)发生相变的特征。通过计算系统的局域粒子数密度、单粒子能隙以及压缩系数,分析了系统在不同状态下的特征,得到了不同于标准Bose-Hubbard模型的新量子态——Charge Density Wave(CDW)态。通过分析产生特殊粒子分布方式的原因及其物理性质,得出了发生相变的临界条件。展开更多
基金the National Natural Science Foundation of China(No.20275026).
文摘QSPR models of PCDD/Fs were generated by means of kernel partial least squares. The molecular distance-edge vector method was used as descriptors to get model I for predicting PCDD/Fs retention behavior. The chlorinated positions were also used and model II was obtained. In studied cases, the predictive ability of the KPLS model is comparable or superior to those of PLS and ANN. The results indicate that KPLS can be used as an alternative powerful modeling tool for QSPR studies.
文摘运用有限系统密度矩阵重整化群算法(FS-DMRG),研究拓展Bose-Hubbard模型(即在标准BoseHubbard模型的基础上加入最近邻格点间的粒子相互排斥作用V)发生相变的特征。通过计算系统的局域粒子数密度、单粒子能隙以及压缩系数,分析了系统在不同状态下的特征,得到了不同于标准Bose-Hubbard模型的新量子态——Charge Density Wave(CDW)态。通过分析产生特殊粒子分布方式的原因及其物理性质,得出了发生相变的临界条件。
