Theoretical and computational studies of vectorial processes in biomolecular systems

Efficient vectorial processes such as the transduction of bioenergy and signals are characteristics that strikingly distinguish living systems from inanimate materials. Recent developments in biophysical and biochemical techniques have provided new information about the structure, dynamics and interaction of biomolecules involved in vectorial life processes at multiple length and temporal scales. This wealth of data makes it possible to carry out theoretical and computational studied of key mechanistic questions associated with complex life processes at an unprecedented level. Using two “vectorial biomolecular machines”, myosin and cytochrome c oxidase, as examples, we discuss the identification of interesting and biologically relevant questions that require thorough theoretical analysis. Technical challenges and recent progress related to these theoretical investigations are briefly summarized     

氯化钠团簇的形成规律与结合能计算

当离子蒸气冷凝形成团簇时，其结构表现出特定的规律。文中对不同大小不同形状的氯化钠团簇结构与结合能进行了计算，以求揭示离子蒸气冷凝形成团簇的一些规律，并与实验结果进行对照。     

一种新的乙酰胆碱酶电极的研究

本文制备了一种以溶剂聚合膜ＰＨ电极作原电极，经高碘酸钠活化的醋酸纤维膜固定乙酰胆碱酯酶的乙酰胆碱生物电极。研究了酶固定化条件的影响，测得静态和动力学条件下的线性中响应范围分别为２４０－１３００μｇ／ｍＬ和３００－１７００μｇ／ｍＬ将电极用于实际样品的回收率试验中，获得了满意的结果。     

微量元素与精神病的研究

一些基础医学实验研究和临床观察的资料表明，精神疾病患者体内的微量元素存在着显著的异常，已引起了国内外学者广泛关注，本文根据近年来的国内外文献报道，概述了微量元素锌（Ｚｎ），铜（Ｃｕ），铁（Ｆｅ）和常量元素钙（Ｃａ），镁（Ｍｇ）的生理作用及与精神病关系的研究进展。     

助熔剂N_aCl－CdCl_2对CdS∶Cu，In结晶状态作用规律研究

发现在确定的热处理温度和时间下，随炉料中助熔剂ＮａＣｌ－ＣｄＣｌ２，总含量的增加，ＣｄＳ：Ｃｕ，Ｉｎ多晶的粒度分布变窄，数均粒径具有最大值，晶粒外型趋于规整且表面平滑．进而证明，多晶的结晶状态对其光电性能具有显著的影响．     

简便快速的硫化氢测定法

本文提出了有一种简易快速测定剂来测定水样中的硫化氢的方法。该法的检出限为０．１ｍｇ／Ｌ，对１．０１ｍｇ／Ｌ的Ｈ２Ｓ样品７次测定的相对标准偏差＜４．１％，１ｈ能测定１２个样品。用本测定了几种水样中的Ｈ２Ｓ含量，回收率为８４％－１０５％。应用它可上标准法的４ｈ左右缩短到５ｍｉｎ；使分析成本降低９／１０；不需配制一系列分析试剂和仪器，只需一支小型塑料管和几片药片，便于渔业水质和环境水质的野外现场监测。     

碳酸氢铵沉淀法制备氧化钇粉体时反应条件对产物粒度的影响

研究了碳酸氢铵沉淀法的反应条件对氧化钇粒度的影响,探讨了粒度变化规律。发现在沉淀反应中,晶型碳酸钇铵的形成与否是影响氧化钇粒度的关键因素。在较低的反应温度下,当碳酸氢铵和氯化钇的浓度大于0.25mol·L-1,摩尔比大于5,陈化时间大于60min时得到碳酸钇铵沉淀,经煅烧可获得粒度(D50)大于1μm的氧化钇。当反应物浓度较低、摩尔比小,陈化时间较短时得到无定型碳酸钇沉淀,煅烧沉淀可获得粒度(D50)小于0.5μm的氧化钇。实验证明选择适当的沉淀反应条件,可制备D50在0.3～10μm范围内的不同粒度级别的氧化钇粉体。     

Selective dimerization of α-methylstyrene catalyzed by a solid acid

A novel solid acid prepared from concentrated sulfuric, boric and phosphoric acid is a highly selective catalyst for the dimerization of α-methylstyrene at room temperature to generate 4-methyl-2,4-diphenyl-1-pentene.     

Syntheses, structures and third-order non-linear optical properties of homometal clusters containing molybdenum

Both the homometal cluster [P(ph₄)]₂[Mo₂O₂(μ-S)₂(S₂)₂] (1) and [Mo₂O₂(μ-S)₂(Et₂dtc)₂] (2) (Et₂dtc=diethyl-dithiocarbamate) were successfully synthesized by low-temperature solid-state reactions. X-ray single-crystal diffraction studies suggest that compound (1) is a dinuclear anion cluster, and compound (2) is a dinuclear neutral cluster. The two compounds were characterized by elemental analyses, IR spectra and UV-Vis spectra. The third-order non-linear optical (NLO) properties of the clusters were also investigated and all exhibited nice non-linear absorption and self-defocusing performance with moduli of the hyperpolarizabilities 5.145×10⁻³⁰ esu for (1) and 5.428×10⁻³⁰ esu for (2).