发现一种与球原子经验色散模型SAM深度契合的杂化泛函B972,组合成高精度的色散校正密度泛函B972-PFD。采用S66、S66x8和S22标准数据集以及大气氢键团簇、Adenine-Thymine的π…π堆叠、Watson-Crick氢键复合物和甲烷结合(H_2O)_(20)水...发现一种与球原子经验色散模型SAM深度契合的杂化泛函B972,组合成高精度的色散校正密度泛函B972-PFD。采用S66、S66x8和S22标准数据集以及大气氢键团簇、Adenine-Thymine的π…π堆叠、Watson-Crick氢键复合物和甲烷结合(H_2O)_(20)水簇等体系测试了B972-PFD的性能。测试结果显示:对于S66数据集B972-PFD方法的精度与Head-Gordon研究组的三个新泛函ωB97X-V、B97M-V和ωB97M-V处于同一水平,相对于CCSD(T)/CBS金质标准,结合能的RMSD小于1 k J?mol^(-1);在其它数据集的测试中,B972-PFD方法也表现出很好的计算精度。通过研究基函数效应,我们推荐Pople的6-311++G(2d,p)作为B972-PFD方法的最优性价比基组。展开更多
Purpose: To study the effects of perfluorodecalin on the cornea of the rabbit eyes. Methods: Perfluorodecalin (0.05 ml/each) was injected into the anterior chambers of eighteen rabbit eyes. Corneal morphology and endo...Purpose: To study the effects of perfluorodecalin on the cornea of the rabbit eyes. Methods: Perfluorodecalin (0.05 ml/each) was injected into the anterior chambers of eighteen rabbit eyes. Corneal morphology and endothelial cells were monitored clinically by slit-lamp biomicroscope and specular microscope for 26 weeks. Animals were sacrificed in 1 st, 2nd, 4th, 10th, 16th, 22nd, and 26th week after injection, respectively, and the corneas were examined under the light microscope. Results: Perfluorodecalin droplets looking like “ fish eggs ” were found at about 1/4-1/2 of the corneal height in the inferior anterior chamber. Corneal opacification on the area contacted with perfluorodecalin was observed in five eyes five weeks after injection, and all in the 22nd week. Mutton fat KPs in one eye were seen in the 6th week firstly, and in all eyes in the 7th week. Corneal pannus formation in one eye was present in the 4th week, two eyes in the 5th week and three eyes in the 6th week. Retrocorneal fibrous membrane in one eye was detected at the 6th week and 3 eyes at the 7th week respectively. After injection of perfluorodecalin, endothelial cell density was sighificantly decreased (2789 ± 192 vs. 2341 ± 658, P < O. O1 ) and corneal thickness was increased. Conclusions: Perfluorodecalin injected into anterior chamber can lead to corneal damage and inflammatory reaction. Eye Sciemce 2001; 17:16 - 20.展开更多
文摘发现一种与球原子经验色散模型SAM深度契合的杂化泛函B972,组合成高精度的色散校正密度泛函B972-PFD。采用S66、S66x8和S22标准数据集以及大气氢键团簇、Adenine-Thymine的π…π堆叠、Watson-Crick氢键复合物和甲烷结合(H_2O)_(20)水簇等体系测试了B972-PFD的性能。测试结果显示:对于S66数据集B972-PFD方法的精度与Head-Gordon研究组的三个新泛函ωB97X-V、B97M-V和ωB97M-V处于同一水平,相对于CCSD(T)/CBS金质标准,结合能的RMSD小于1 k J?mol^(-1);在其它数据集的测试中,B972-PFD方法也表现出很好的计算精度。通过研究基函数效应,我们推荐Pople的6-311++G(2d,p)作为B972-PFD方法的最优性价比基组。
基金This Work was Supported by the Scientific Fund Of the Ministrv of Health of China.
文摘Purpose: To study the effects of perfluorodecalin on the cornea of the rabbit eyes. Methods: Perfluorodecalin (0.05 ml/each) was injected into the anterior chambers of eighteen rabbit eyes. Corneal morphology and endothelial cells were monitored clinically by slit-lamp biomicroscope and specular microscope for 26 weeks. Animals were sacrificed in 1 st, 2nd, 4th, 10th, 16th, 22nd, and 26th week after injection, respectively, and the corneas were examined under the light microscope. Results: Perfluorodecalin droplets looking like “ fish eggs ” were found at about 1/4-1/2 of the corneal height in the inferior anterior chamber. Corneal opacification on the area contacted with perfluorodecalin was observed in five eyes five weeks after injection, and all in the 22nd week. Mutton fat KPs in one eye were seen in the 6th week firstly, and in all eyes in the 7th week. Corneal pannus formation in one eye was present in the 4th week, two eyes in the 5th week and three eyes in the 6th week. Retrocorneal fibrous membrane in one eye was detected at the 6th week and 3 eyes at the 7th week respectively. After injection of perfluorodecalin, endothelial cell density was sighificantly decreased (2789 ± 192 vs. 2341 ± 658, P < O. O1 ) and corneal thickness was increased. Conclusions: Perfluorodecalin injected into anterior chamber can lead to corneal damage and inflammatory reaction. Eye Sciemce 2001; 17:16 - 20.
