High throughput screening of O-glycosylation conditions

We report a novel methodology for rapid and quantitative screening of O-glycosylation reactions of application to the analysis of parallel reaction systems. Our system exploits perdeuterated benzyl (Bn-d₇) ether, and stereoselectivity and yield are evaluated by ¹H NMR and MALDI-TOF MS, respectively. This paper summarizes over 240 screenings of 1 → 3 linkage formation between glucose residues targeting the α-isomer in high yield.     

吡咯和呋喃气相质子化过程的密度泛函理论研究

Density functional theory and ab initio calculations have been used to determine structures and stabilities of the protonated aromatics species AH^＋ and AH2^2＋ （A=pyrrole, furan）. Possible mechanisms and relative energetics for protonation of pyrrole and furan by H3O^＋ and AH^＋ in the gas phase have been explored. Calculations show that the Cα-protonated species was the most stable structure for AH^＋, and the protonated AH^＋ might accommodate the second proton to yield AH2^2＋ if the free proton was available. The gas-phase H3O^＋ could protonate pyrrole and furan with significant exothermiCity and almost without barrier. The proton transfer from AH4^＋ to pyrrole and furan has a barrier ranging from 33.5 to 39.3 kJ/mol in the gas phase.     

The structure of fullerene films and their metallocene doping

Hexagonal close-packed (HCP) C₆₀ and C₇₀ films have been prepared by the Langmuir method and examined by electron microscopy and electron-diffraction analysis. It has been shown that the vacuum deposition of a C₆₀+C₇₀ mixture results in the formation of a film with small sized grains and a distorted C₆₀-HCP structure. The simultaneous deposition of C₆₀ and ferrocene results in the formation of a film with a changed morphology and an electron-diffraction pattern that contains a variable amount of ferrocene depending on the experimental conditions. The electron-diffraction pattern corresponds to the presence of the known molecular complex C₆₀[(C₅H₅)₂Fe]₂. The analogous simultaneous deposition of fullerene C₆₀ and cobaltocene results in the formation of a C₆₀ film stable in air and water, which contains carbon and cobalt (from the data of X-ray fluorescence, electron microscopy and microdiffraction). It has a different morphology and different diffraction patterns than pure C₆₀ films and, depending on the cobaltocene content (relative to that of fullerene), appears to be a fullerite film doped with various amounts of cobaltocenium fullende, which is an ionic compound.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1379–1383, August, 1994.The work was financially supported by the Russian Foundation for Basic Research (Projects 93-03-4676 and 93-03-18368).     

Free energies of transfer of complexes of the type MCl2py4 between pyridine and other solvent media

Solubility isotherms are reported for the NiCl₂·4py, MnCl₂·4py, and MnCl₂·2py solid pyridinates in a number of pyridine+diluent mixtures at 25°C. Activity coefficients of the solvent components have been derived from the total vapor pressures measured by a static method. The standard free energies of transfer for the NiCl₂py₄ and MnCl₂py₄ complexes are the same, within the experimental error, in the pyridine+aprotic diluent mixtures, while marked differences are observed in the pyridine+chloroform mixtures. Marked deviations are observed for chloroform and 1,2-dichloroethane from a correlation between the standard free energy of transfer of the complexes, on one hand, and the Hildebrand's solubility parameter of the solvent, on the other, the latter correlation being roughly valid for aprotic solvents. The deviations are tentatively ascribed to hydrogen bond formation of the type H... between the protic solvents and the coordinated pyridine molecules, enhanced by the d electron delocalization.     

基于课程标准的教学——以常见阴、阳离子的检验为例

以常见的阴、阳离子的检验为例，研究了如何实施基于标准的教学。校本教材的开发为标准、教材、教学、评价的一致性提供保障；以学生应知的和能做的驱动课堂活动；根据达成标准应有怎样的质量表现，试卷编制先于教学设计。课堂上，“教”“学”双方都明确学习目标，教师提供多种策略来满足学生多样的学习需要，如提供工具，搭建脚手架，并以“微”研究性学习的方式展开教学，给学生提供了充分的进步空间。     

CnBδ(δ=0, ±1; n =1～6)团簇的结构、稳定性和光谱

采用密度泛函理论(DFT)的B3LYP方法,在6-31G*和6-311＋G(3df)水平上对C_nB(n=1～6)团簇及其阴离子和阳离子的几何构型和电子结构进行了优化和振动频率计算.得到了C_nB(n=1～6)团簇的电离能,绝热电子亲合势以及C_nB^δ(δ=0,±1)团簇的能隙.结果表明C_nB^－(n=1～6)团簇的基态构型均为线形,这与等电子的C_n簇合物的结构是一致的; C_nB(n=1～6)团簇的基态构型中,除C₂B为不对称的三角形,C₆B为具有C_2v对称性的环状结构外,其余均为线形结构.阳离子团簇中n=2、3、6的基态结构具有C_2v对称性外,其它几个均为线形结构.从几何参数和振动频率上发现,采用密度泛函B3LYP方法在6-311＋G(3df)和6-31G*两种基组上计算得到的键长参数和振动频率非常接近,说明B3LYP方法在计算C_nB簇合物结构参数上对于基组的选择是不太敏感的.通过对C_nB(n=1～6)的光电子能谱性质的研究发现,C₄B容易获得一个电子形成阴离子团簇,但失去一个电子是很困难的,这与实验上观测到的结果非常吻合.     

基于深度学习的红外与可见光图像融合综述

图像融合技术是指从不同的源图像中提取并融合互补的信息,生成一幅信息量更丰富、对后续高级视觉任务提供足够支持的图像.红外与可见光图像融合（Infrared and Visible Image Fusion,IVIF）是图像融合领域的一个重要分支.近年来,深度学习技术在视觉计算领域表现出了良好的性能,尤其是基于自编码器、卷积神经网络、生成对抗网络等几种基于深度学习的IVIF技术得到了蓬勃发展.为此,对基于深度学习的IVIF算法的方法、数据集和评估指标等进行了总结和阐述;通过大量的实验,进行定性和定量的结果分析,对比了各类基于深度学习IVIF算法的性能;最后,讨论了该领域未来发展的一些前景和研究方向.     

太湖流域超标特大洪水风险预警系统建设及应用

为做好超标洪水调度、保障流域防洪安全,开发建设了由基于水文水动力学耦合的超警超保风险区域预警模型与基于水文学法的洪水淹涝风险快速评估模型共同组成的超标特大洪水风险预警系统,该系统在太湖流域预报调度一体化系统中通过智能交互方式进行模型与系统的紧密集成,实现了预报调度成果的可视化。基于水利一张图的超警超保与淹涝动态展示,实现了预报产品从点到面、从常规预报到影响预测的突破,以及洪水风险由静态评估向实时快速动态分析的转变。应用结果表明：系统在2020年太湖流域性大洪水中累计发布超警超保风险提示39期、洪水淹涝风险评估4期,预测结果与实际基本一致,为科学调度防御超标洪水提供了技术支撑,避免了江苏省苏州市3万多的人员转移,有力保障了太湖流域防洪安全。     

南水北调东线工程调水期洪泽湖水质变化规律分析

为了解南水北调东线工程调水期间洪泽湖水质变化,基于2013—2020年洪泽湖调水期水质监测数据,采用Daniel趋势检验分析水质年变化趋势,通过空间插值得出各湖区水质分布规律,并进一步用主成分分析法分析水质主要污染类型。结果表明：2013—2020年洪泽湖调水期水质在合格至轻度污染之间,TP和TN为主要超标因子;时间上水质有变好趋势,空间上过水区水质最差,但有转好趋势,而成子湖区和溧河洼区有所恶化;污染类型以富营养化污染为主,氮磷营养盐影响较大;水质污染以入湖河流输入和建设用地增加人类活动的污染为主要来源,还伴有偶发污染事故;时间上洪泽湖对东线输水的综合水质有改善趋势,建议进一步加强相关污染防治工作,保护洪泽湖水环境,保障南水北调东线工程输水水质安全。     

不同分级循环加卸载模式下六边形蜂窝能量演化规律

为了阐明循环加卸载路径对六边形蜂窝能量演化的影响规律,设计了3种不同分级循环加卸载试验,揭示了不同分级循环加卸载模式下外界输入总能量、弹性变形能、耗散能、塑性变形能等参数的演化特征及相互关系,研究结果表明：不同分级循环加卸载作用下,蜂窝的初始峰值强度和平台应力与卸载过程蜂窝弹性能的释放程度有关;3种不同分级循环加卸载模式下外界输入总能量、蜂窝的弹性变形能和塑性变形能随着加卸载梯级增大呈现非线性增加的趋势,耗散能在前三级循环作用下随着加载次数增加而减小,在最后一级循环中循环载荷上限较大,扰动效应强于强化效应,耗散能呈现相反趋势;提升循环载荷上限,蜂窝内部损伤增加,且越接近蜂窝初始峰值强度,蜂窝的损伤越严重;同时提升循环载荷下限,蜂窝弹性能释放较少,损伤加剧。