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51.
52.
S. David Morley Raymond J. Abraham Ian S. Haworth David E. Jackson Martin R. Saunders Jeremy G. Vinter 《Journal of computer-aided molecular design》1991,5(5):475-496
Summary Four modifications to the COSMIC molecular mechanics force field are described, which greatly increase both its versatility and the accuracy of calculated conformational energies. The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated. Hydrocarbon energies in particular are much improved.A simple iterative Hückel pi-electron molecular orbital calculation allows modelling of conjugated systems. Calculated bond lengths and rotational barriers for a series of conjugated hydrocarbons and nitrogen heterocycles are shown to be as accurate as those determined by the MM2 SCF method.Explicit hydrogen-bonding potentials for H-bond acceptor-donor atom pairs have been included to give better hydrogen bond energies and lengths. The van der Waals radii of protonic hydrogens are reduced to 0.5 Å and the energy well depth is increased to 1.0 kcal mol-1.Two new general atom types, N+
sp
2
and O-
sp
3
, have been introduced which allow a wide variety of charged conjugated systems to be studied. A minimum of parameterisation is required, as the new types are easily included in the Hückel scheme which automatically adjusts bond and torsional parameters according to the defined bond-order relationships. 相似文献
53.
本文讨论了在指数型寿命数据中,对同时存在的异常大数据和异常小数据的检验方法,给出了一个明确的判别标准,并以一例说明其应用。 相似文献
54.
55.
众所周知,四阶以上辛群中指数型道路的Maslov指标可以取任意整数.本文给出了二阶辛群中指数型道路的分类及其Maslov指标的取值范围,指出了与高阶情形的不同之处. 相似文献
56.
In Homma M and Kim SJ [2], the authors considered two-point codes on a Hermitian curve defined over fields of odd characteristic.
In this paper, we study the geometry of a Hermitian curve over fields of even characteristic and classify the two-point codes
whose minimum distances agree with the designed ones. 相似文献
57.
生长曲线模型中回归系数阵的极大似然估计的精确分布 总被引:2,自引:0,他引:2
对于生长曲线模型,基于理论发展和应用效果的考虑,本文引入了Gauss型误差.在此误差下,本文研究了模型中回归系数阵的极大似然估计的精确分布,求出了此分布的密度和特征函数. 相似文献
58.
利用谱线宽度测人发中的微量元素 总被引:2,自引:0,他引:2
通过实验证明了可以利用谱线宽度做永久工作曲线用于光谱定量分析。给出了用于测量人发中微量元素Cu,Zn,Fe和Ca的永久工作曲线,利用这些工作曲线对实际样品进行了测定,所得结果与用ICP-AES测得的结果相吻合。 相似文献
59.
On the reliability of unsaturated hydraulic conductivity calculated from the moisture retention curve 总被引:7,自引:0,他引:7
In comparison with direct measurements of unsaturated hydraulic conductivity, the methods of calculations from the moisture retention curve are attractive for their fast and simple use and low cost. These are the main reasons for their increasing use, mainly in spatial variability studies. On the other hand, it is known that their applicability is limited. The possibility of the use of the retention curve to indirectly determine hydraulic conductivities is analyzed as follows. The theoretical derivation of the relationK(h) – (h) is briefly discussed with regards to potential sources of inaccuracy. The sensitivity of the algorithm forK(h) calculation is studied as a response to possible inaccuracies in the retention curve determination. Conclusions about the usability of calculated hydraulic conductivities are drawn. 相似文献
60.
K. R. Muraleedharan Nair N. Unnikrishnan Nair 《Annals of the Institute of Statistical Mathematics》1988,40(2):267-271
In this note, a characterization of the Gumbel's bivariate exponential distribution based on the properities of the conditional moments is discussed. The result forms a sort of bivariate analogue of the characterization of the univariate exponential distribution given by Sahobov and Geshev (1974) (cited in Lau and Rao ((1982), Sankhy Ser. A, 44, 87)). A discrete version of the property provides a similar conclusion relating to a bivariate geometric distribution. 相似文献