黄酮类天然产物13C NMR数据的计算机检索和辅助解析(Ⅱ)黄酮类天然产物的13C NMR数据规律及其在智能解析中的应用

本文通过对大量的黄酮类化合物¹³C NMR图谱的分析和研究,总结了不同类型的黄酮类化合物的¹³C NMR图谱特征及化学位移规律.对影响黄酮类化合物结构骨架上不同位置碳原子化学位移的因素进行了分析,建立了用于黄酮类天然产物¹³C NMR图谱智能解析的知识库.     

PACKING PAIRS BY QUINTUPLES:THE CASE OF ZERO CONGRUENCE MOD 4

ＰＡＣＫＩＮＧＰＡＩＲＳＢＹＱＵＩＮＴＵＰＬＥＳ：ＴＨＥＣＡＳＥＯＦＺＥＲＯＣＯＮＧＲＵＥＮＣＥＭＯＤ４ＹＩＮＪＩＡＮＸＩＮＧＡｂｓｔｒａｃｔ：ＬｅｔＤ（ｖ）ｄｅｎｏｔｅｔｈｅｍａｘｉｍｕｍｎｕｍｂｅｒｏｆｑｕｉｎｔｕｐｌｅｓｏｆａｖ－ｓｅｔｏｆｐｏ...     

K—半分层空间是闭映射的不变量

本文证明了：若Ｘ是Ｋ－半分层空间，ｆ是闭映射，则ｆ（Ｘ）是Ｋ－半分层空间，这一结果推广改进了Ｌｕｔｚｅｒ与高国士的有关结果。     

Observation of spontaneous pattern with six-fold symmetry in disk-shaped ZnO complex microstructures

Using a simple vapor phase transport technique, we have fabricated unique complex disk-shaped ZnO microstructures comprising a small disk coaxially grown on a large one and observed spatially perfect six-fold symmetric patterns. The observed results can be explained based on the spontaneous nanoindentation (NI) effect under the geometric constraints and the explanation can be extended to fathom the growth mechanism of other highly symmetrical ZnO nanostructures. Our results indicate that NI not only can elucidate the mechanical properties of surfaces and thin films but also is an effective approach to fabricate ordered nanostructures with high precision on the location of the building blocks. PACS 81.16.Rf; 81.07.-b; 81.05.Dz     

第一讲中子散射与散裂中子源

中子散射是研究物质微观结构和动态的理想工具之一,广泛地应用于凝聚态物质研究和应用的众多学科领域.散裂中子源能是新一代的加速器基脉冲中子源,能为中子散射提供高通量的脉冲中子.文章简明地介绍了中子散射的特点和它作为物质结构和动态探针的优越性,以及散裂中子源的基本原理、发展状况和多学科的应用优势.我国计划建设的散裂中子源CSNS中,靶站将由多片钨靶、铍/铁反射体和铁/重混凝土生物屏蔽体组成.质子束功率100kW下,脉冲中子通量约为2.4×1016n/cm2/s.第一期将设计建造高通量粉末衍射仪、高分辨粉末衍射仪、小角散射仪、多功能反射仪和直接几何非弹性散射仪等五台典型的中子散射谱仪,以覆盖大部分的中子散射研究领域.     

含色散介质的一维光子晶体微腔的透射谱

研究了含色散介质的一维光子晶体微腔的透射谱,对色散介质采用Lorentz振子模型,腔模的频率设置在光子晶体带隙中心。发现当吸收可以忽略时,色散效应将导致在腔模附近有很高的态密度,与此相应地在透射谱中出现一个较宽的透射带。当吸收存在时透射带中心的透射峰消失,但带尾的透射峰依然存在。     

上海市电力需求的协整与误差修正分析

本文采用协整与误差修正模型技术研究了上海市电力需求的决定因素,建立了上海电力需求函数,检验了电力需求与国内生产总值、电力价格、经济结构、电力使用效率之间的长期均衡关系及短期波动关系。     

用三个关系式与Mathematica软件求第二类自然数幂和公式

首先介绍三个第二类自然数幂和关系式并对其中的两式给出证明,接着利用这些关系式与数学软件M athem atica4.0,给出求解第二类自然数幂和公式的若干机械计算方法.     

Growth and characterization of model oxide catalysts

Oxide catalysts are frequently used to convert toxic species to environmentally benign molecules, and to prevent the formation of toxic species in the first place. In this paper, growth and characterization of model oxide systems employed in both approaches is discussed. An example of the former approach is the selective catalytic reduction (SCR) of NO emitted from power plants by NH₃, which employs tungsten and vanadium oxides supported on the anatase polymorph of TiO₂. To model SCR catalysts, epitaxial titanium, vanadium and tungsten oxide films were grown using molecular beam epitaxy and magnetron sputtering. Two different anatase orientations were grown on LaAlO₃ substrates and their interactions with vanadia were characterized. On LaAlO₃ (0 0 1), anatase exposed a (4 × 1) reconstructed (0 0 1) surface. Vanadia lifted the reconstruction and at 1 ML a (1 × 1) surface with mostly V⁵⁺ was observed. Continued V₂O₅ growth led to loss of order, but at high temperatures epitaxial VO₂ could be grown; vanadia behaved similarly on anatase films on LaAlO₃ (1 1 0). Results suggested that the monolayer is pseudomorphic with O adsorption oxidizing the surface V to 5+, since the anatase structure cannot accommodate more bulk oxygen, only a monolayer can be pseudomorphic and have only V⁵⁺. Thus the vanadia monolayer has unique structural and chemical properties that can help explain why vanadia monolayers on TiO₂ are much more active than bulk V₂O₅. For WO₃, a series of added row reconstructions were observed as the epitaxial films were reduced. The effect of these structures on surface chemistry was characterized by studying 1-propanol adsorption. The results indicated that the structure of the WO₃ surface did not alter its catalytic function but had a strong effect on reaction kinetics. As an example of a system where catalysts prevent the formation of toxic species, the reactivity of oxidized Pd surfaces used in CH₄ catalytic combustion were studied. An ordered PdO-like monolayer was found to be less reactive towards CO than adsorbed O on Pd. On the other hand, the PdO layer favored a lower activation energy C₃H₆ oxidation pathway. The results indicated that Pd oxidation reduces the sticking coefficient of reactive species but once molecules adsorb, the oxide surface can reduce the activation energy for subsequent reaction.     

现代优化计算方法在蛋白质结构预测中的应用

现代优化计算方法在蛋白质结构预测中占有重要地位.简要地介绍了模拟退火算法,遗传算法,人工神经网络和图论算法在蛋白质结构预测中的应用.对国内外近年来应用这些算法,特别是在蛋白质构象搜索问题中,解决蛋白质结构预测的研究作了回顾,并分析、比较了这几种算法的效果和特点.