Solution-Phase and Magnetic Approach towards Understanding Iron Gall Ink-like Nanoassemblies

Metal-containing tubes: The structures of several iron-containing C-methylpyrogallol[4]arene (PgC(1) ) nanoassemblies were studied in both the solid and solution phases. The nanoassemblies have a tubular architecture with the iron as part of the framework (see picture; gray C, red O, turquoise/blue Fe), and magnetic analysis suggests a canted or spiral arrangement of the iron centers.     

158 A Ge V p-Pb Pb-Pb碰撞中的单奇异和多奇异粒子产生

用描写相对论性核 核碰撞的LUCIAE模型及相应的MonteCarlo事例产生器分析了WA97最近发表的 1 5 8AGeVp Pb和Pb Pb碰撞中单奇异粒子 (Λ ,Λ)和多奇异粒子 (Ξ-,Ξ-,Ω-,Ω-)的多重数和横质量分布 .由于LUCIAE模型包含了弦碎裂微观过程中奇异夸克压低因子随碰撞体系的能量、中心度和质量的增大而增大 ,以及由它导致的相对论性核 核碰撞宏观过程中奇异粒子产额随上述三因素之增而增的物理机制 ;LUCIAE模型计算结果能较好描写WA97实验所揭示的相对论性核 核碰撞中奇异粒子产额随中心度之增而增和奇异粒子增强随奇异夸克数之增而增的实验事实 ,以及单奇异和多奇异粒子的横质量分布 .     

分子内结构环境对解离能的影响

为了理解化学键的这一结构效应, 本文对具有相同化学键而分子内结构环境不同的系列分子进行了计算研究, 讨论了化学键结构环境对解离能的影响.     

A Study of Synthesis, Immobilization and Catalytic Capability of Metalloporphyrin

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The structure and energetics of singlet, closed-shell [B, C, F, H2]: Simplicity resulting in diversity

In the current paper, we discuss our high level quantum chemical results for the structure and energetics of singlet (closed-shell) isomers corresponding to the stoichiometry of one boron, carbon, and fluorine apiece, and two hydrogens. While the ketene- and diazomethane-like H₂CBF plausibly emerges as the most stable isomer, a variety of novel structural features emerge for the assembled energy minima. All of these species are compared as well as transition states that connect them. Comparison is also made with corresponding forms of the aforementioned ketene and diazomethane to which our species are isoelectronic, as well as with our earlier studied [B, C, F, H₃]⁺ which may be recognized as the protonated counterparts of the species of direct interest in this study.     

网络上两类物资联合最大流问题的极流特征

当网络上(诸如交通网络、通讯网络)有多种不同物资或信息同时分别从相应的发点输送到相应的收点,要求每条线路上各类物资或信息的输送量总和不超过线路的容量时,寻求所有物资的最大输送量的问题,就是所谓网络多种物资的最大流问题,这个问题在生产实际和理论上都有着重要的意义,1963年T.C.Hu提出了求两类物资联合最大流的标号方法,但是为了保证有限步达到最大流,要求边的容量是偶数。 本文是文献[3]的继续,用图论的语言描述了两类物资最大流问题极流的特征,并对标号方法作了一点修改,使得有限步得到最大流,或者在某一步得到极流后,保证以后的迭代是从极流到极流.这样因极流的个数是有限的,并且最大流总可以在极流上达到,从而保证了有限步内得到所要求的最大流,无须对边的容量作任何限制, 本文所提的算法是使图形特征很强的标号算法和线性规划的极点迭代结合起来,这就使得有可能把这种方法,推广到更大的一类问题中,例如,研究容量的改变对最大流量的影响。     

分子束研究GaAs和InP与氯的激光化学反应动态学

本文采用CW超声分子束和时间分辨质谱技术,研究了在紫外和可见(355nm和560nm)脉冲激光辐照下GaAs(100)和InP(100)表面与氯的激光化学反应动态学。由质谱和飞行时间谱测得反应的主要产物为GaCl_x和InCl_x(x=1,2),研究了激光波长和能量密度对产物飞行时间谱的影响,首次发现提高入射Cl₂分子的平动能对上述激光诱导气-固相反应有明显的增强作用。     

Coupling of charge stabilization,torsion and bond alternation in light-induced reactions of visual pigments

The effect of external charges on the potential surfaces of protonated Schiff bases of retinal is reexamined. It is found that coupling of charge stabilization, torsion and bond alternation may account for the occurrence of intermediates in reactions of visual and purple membrane pigments. The calculations indicate that the light energy may be used not only for cis-trans isomerization about double bonds but also for trapping charge stabilized intermediates. This suggests the intriguing possibility that prelumirhodopsin might be still in the cis configuration.     

Paradigms and paradoxes: analysis of the site of protonation of bifunctional organic compounds with the protonation energy/volume computation method

This study extends the empirical protonation energy/volume comparison method to the prediction of the site of protonation of multifunctional organic compounds, in particular to amino alcohols.