水溶性金属卟啉肿瘤靶向磁共振成像造影剂的研究

利用显微荧光－阿达玛变换三维图像分析研究了Ｃｕ－ＴＳＰＰ，Ｍｎ－ＴＳＰＰ，Ｃｕ－ＴＭＡＰ，Ｍｎ－ＴＭＡＰ４种水溶性金属卟啉人细胞间质进入肿瘤细胞内的富集过程，对金属卟啉的自旋－晶格驰豫性能（Ｒ１）的天空结果表明，Ｍｎ（Ⅱ）卟啉配合物的Ｒ１、值结Ｇｄ－ＤＴＰＡ提高１．５－２倍。     

高灵敏度无机分光光度法

前言对于分析方法,特别是工业分析方法,一般都希望不使用价格昂贵的特殊装置;操作简便;不论何人、何时、何地使用均能得到可靠的数据。而分光光度法在相当程度上能满足这样的要求。虽然现在各种仪器分析方法得到了迅速的发展,但分光光度法仍然广泛应用于各个领域,日本工业标准等法定的分析方法亦采用分光光度法,其原因恐怕就在于此。如果能将分光光度法韵应用范围从以往的痕量成分分析扩大到超痕量成分分析,那将是非常理想的。从这个观点出发,     

Pt碘乙二胺配合物的DFT和DV-Xα研究

利用密度泛函DFT/LANL2DZ和DV-Xα，对两种Pt(IV)碘配合物trans，cis-[Pt (OAc)_2I_2(en)] (A)，trans，cis-[Pt(OH)_2I_2(en)] (B)及它们的光照产物 [Pt(OAc)_2(OH)I(en)] (C)，[Pt(OH)_3I(en)] (D)完成了几何优化；计算了配合 物能级、光谱、前线轨道组成、电荷布居等性质。计算结果能解释有关的实验现象 。     

聚合物{[CuII(Hpb) (mal)]H2O}n :单体的量子化学计算和磁性研究

{[Cu^Ⅱ（Hpb）（mal）]H=O}n （Hpb=2-2＇-pyridylbenzimidazole, mal=maleic acid） is a helical chain-like polymer complex. In order to investigate the electronic structure of the complex, the monomer Cu^Ⅱ（Hpb）（mal） was obturated with different functional groups respectively. For these selective segments, the geometry optimizations were conducted by using hybrid DFT （B3LYP）methods to find that the structure obturated with H2O was better consistent with the experiment, and then this model would be used to latter calculations, such as the frontier molecular orbital and the NBO charge population analysis. In addition the magnetic behaviors of this complex were analyzed by experiments and the weak antiferromagnetic couple between copper（Ⅱ） ions was observed. The exchange coupling constant was calculated by DFT based on the spin broken symmetry formalism. The calculated coupling constants were in good agreement with the experimental data.     

含芯电子相关能修正的G2理论——G2(ful)

A general method in considering the core electronic correlation energies has been proposed and introduced into the standard Gaussian-2 (G2)[7] theory by small post-Hartree-Fock calculations. In this paper an additional MP2(FC)/6-31G(d) calculation over the G2 procedures is employed and examined in modification in modification to the flaw of Frozen-Core (FC) approximation of G2 vai eq.:
ΔE(full)= E[MP2(full)/6-31G(d)]-E[MP2(FC)/6-31G(d)]
where the MP2(full)/6-31G(d) energy has been obtained in the molecular geometry optimizations. This energy, ΔE(full), is directly added into the total G2 energy of a molecule in facilitating the effect of core electronic correlations for each molecule in chemical reactions. It has been shown that the over-all average absolute deviation for the 125 reaction energies of the G2 test set (test set 1) is slightly reduced from 5.09 to 5.01 kJ, mol(-1) while for the 55 D0 values, which have been used for the derivation of the A coefficient of the empirical High-Level...更多-Correction (HLC), it is also reduced from 4.99 [for both G2 and G2(COMPLETE)[8]]to 4.77 kJ• mol(-1). In addition, larger errors (greater than ±8.4 kJ•mol(-1) for the D0 energies are improved, especially for the largest error of the D0 of SO2 This error is reduced from 21.3 to 15.4 kJ. mol(-1), in which the experimental geometry would further reduce it by 7.1kJ.mol(-1)[8]. Another improvement is the absolute value of the A coefficient in HLC being reduced from 4.81 for G2 to 4.34 milli-hartrees which is believed to be useful in isolating the relationship between the HLC and the FC approximation. Modifications to the original G2 from this work is denoted as G2(fu 1) and thus the G2 (fu 1) total energy for a molecule is
E[G2(fu 1)]= E[G2]+Δ E(full)h
with a new ΔE[HLC] =-0.19α- 4.34nβ milli-hartree.     

铂硅铝催化剂的铂分散度与催化性能的关系

研究了不同类型铂硅铝催化剂的铂分散度,并考察了它和催化剂的酸性及活性等相互之间的关系。发现当改变酸性或铂分散度时,催化剂的铂总面积和酸性以及活性三者之间都有平行变化的趋势。这些结果都可用表面复合体生成的观点解释,但与分离中心的观点有所矛盾。     

C_(70)R_2(R=OH,CH_3)的结构和电子光谱

INDO方法研究了C70R2（R＝OH，CH3）4种异构体的结构和稳定性，表明1，9－C70（OH）2比7，8－C70（OH）2稳定，两者能量差为38．5kJ／mol，而7，8－C70（CH3）2比1，9－C70（CH3）2能量低23．0kJ／mol．以优化构型为基础，对C70R2（R＝OH，CH3）的电子光谱进行了理论预测．     

包膜控释尿素与普通尿素配比对大棚番茄的增产及品质效应的研究

对大棚番茄进行了包膜控释尿素与普通尿素配比的田间试验,并对番茄的品质进行了测试分析.结果表明：控释尿素与普通尿素配比有显著的增产效果,大棚番茄单施D90控释尿素产量最高为69.10 t.hm^-2,比对照增产17.42 t.hm^-2,增产率为33.7%;比尿素增产10.46 t.hm^-2,增产率为17.8%;D90：U比为1.75：0.25处理比对照增产13.82 t.hm^-2,增产率为26.7%;比单施普通尿素（0：2）处理增产6.86 t.hm^-2,增产率为11.7%;均达极显著水平.控释尿素单施、控释尿素与普通尿素配施均具有增加单株果数、单果重的效果;并可降低硝酸盐含量和提高可溶性糖、Vc和氨基酸含量的显著效果.综合品质指标依次为：D90：U不同配比肥料的内在品质依次为：2：0 ＞1.75：0.25＞1.5：0.5＞1.0：1.0＞CK＞0：2.     

浅论工程量清单报价

推行工程量清单招投标已经是建筑市场发展的必然趋势.简要介绍了工程量清单报价的特点,并对其优点进行了分析.在此基础上,结合当前工程投标报价的实际情况,提出了工程量清单报价中应注意的几个问题.     

一种新的基于投影矩的三维图像配准方法

提出一种投影矩的概念，并将其用于三维医学图像的配准．与传统的几何矩相比，投影矩不仅可以完各地描述图像的特征，而且计算量较小，因而可以将其用于三维图像的实时配准．选取待配准的2幅三维图像若干阶投影矩差的平方和为目标函数，采用Powell方法求取最优解，得到配准结果．将方法应用于一些模拟和实际数据，获得了较高精度的实验结果；并且缩短了整个计算过程的时间．这表明投影矩在多模态医学图像的配准和融合等方面具有潜在的实用价值．