Pharmacophore features for machine learning in pharmaceutical virtual screening

Molecular Diversity - Methods of three-dimensional molecular alignment generally treat all pharmacophore features equally when superimposing. However, some pharmacophore features can be more...     

Anisotropic Superconducting Properties of Kagome Metal CsV_3Sb_5

We systematically measure the superconducting(SC) and mixed state properties of high-quality CsV_3 Sb_5 single crystals with T_c～3.5 K.We find that the upper critical field H_(c2)(T) exhibits a large anisotropic ratio of H_(c2)~(ab)/H_(c2)~c～9 at zero temperature and fitting its temperature dependence requires a minimum two-band effective model.Moreover,the ratio of the lower critical field,H_(c1)~(ab)/H_(c1)~c,is also found to be larger than 1,which indicates that the in-plane energy dispersion is strongly renormalized near Fermi energy.Both H_(c1)(T) and SC diamagnetic signal are found to change little initially below T_c～3.5 K and then to increase abruptly upon cooling to a characteristic temperature of ～2.8 K.Furthermore,we identify a two-fold anisotropy of in-plane angular-dependent magnetoresistance in the mixed state.Interestingly,we find that,below the same characteristic T～2.8 K,the orientation of this two-fold anisotropy displays a peculiar twist by an angle of 60° characteristic of the Kagome geometry.Our results suggest an intriguing superconducting state emerging in the complex environment of Kagome lattice,which,at least,is partially driven by electron-electron correlation.     

Kinetic Resolution of 2-Substituted 1,2-Dihydroquinolines by Rhodium-Catalyzed Asymmetric Hydroarylation

Main observation and conclusion A highly efficient kinetic resolution of racemic 2-substituted 1,2-dihydroquinolines via Rh-catalyzed asymmetric hydroarylation...     

罗丹明B分子印迹聚合物微球的合成及其在固相萃取中的应用

以罗丹明B为模板分子,丙烯酰胺为功能单体,乙二醇二甲基丙烯酸酯为交联剂,采用沉淀聚合法制备了罗丹明B分子印迹聚合物(MIP)微球,并用扫描电子显微镜表征。 采用紫外分光光度法测定了印迹分子罗丹明B与功能单体丙烯酰胺二者之间的结合常数(K=5.303×103 (mol/L)-1)和化学计量比(n=1)。 考察了沉淀剂的种类和用量对聚合物微球的影响。 将分子印迹聚合物微球应用于固相萃取材料自制固相萃取柱,从加标罗丹明B的红椒粉中萃取罗丹明B。 本文优化了固相萃取条件,高效液相色谱检测表明,在一定的萃取条件下,分子印迹聚合物对加标量为0.479 mg/kg的辣椒中罗丹明B的萃取加标回收率可达91.7％～103.5%。     

Fine-tuning the molecular energy levels by incorporating thiophene units onto the π-backbone of core-expanded naphthalene diimides

A series of core-expanded naphthalene diimides (NDI-DTYM) and thiophene-based derivatives (1a-c) were designed and synthesized to investigate the relationship between molecular structures and the highest occupied molecular orbital (HOMO) energy levels but has little impact on the lowest unoccupied molecular orbital (LUMO) energy levels. The results demonstrated that increasing the number of thiophene units can gradually elevate the HOMO energy levels but had little impact on the LUMO energy levels. The n-channel organic field-effect transistors (OFETs) based on 1b and 1c have demonstrated that these almost unchanged LUMO energy levels are proper to transport electrons.     

Modeling of pair distribution functions for XAFS in disordered systems

A commonly used expression for modeling the XAFS of highly disordered systems is shown to generate substantial systematic errors in the coordination number in many cases of practical interest. This expression is corrected and generalized. Further, a simpler and more flexible model distribution is proposed, and the corresponding XAFS expression is derived. Comparison with experimental and simulated data show that the new expressions are useful in cases of high disorder for which the cumulant expansion loses its utility, and they explicitly account for the k-dependence of the mean free path.     

铜掺杂类金刚石纳米点阵列的制备及场发射性能研究

利用磁过滤等离子体结合氧化铝模板(AA0)技术在室温下制备了具有优异场发射性能的铜掺杂类金刚石(DLC)纳米点阵列.微观分析表明,铜掺杂类金刚石纳米点阵列分布均匀,密度高达109cm-2;利用X射线光电子能谱对制备的铜掺杂类金刚石纳米点阵列进行结构分析,测得铜的掺杂量为3.6;且sp3键含量高达60;;通过对铜掺杂类金刚石纳米点阵列的场发射性能测试,试验结果表明,铜掺杂类金刚石纳米点阵列开启电场和阈值电场分别为0.08V/μm,0.42V/μm,并且在电场值为0.67V/μm时,发射电流密度高达95mA/cm2,场发射性能明显优于无掺杂类金刚石纳米点阵列.