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51.
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 The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated.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
52.
Summary Some stability and convergence theorems of the modified Ishikawa iterative sequences with errors for asymptotically nonexpansive
mapping in the intermediate sense and asymptotically pseudo contractive and uniformly Lipschitzian mappings in Banach spaces
are obtained. 相似文献
53.
O. A. Brezhneva Yu. G. Evtushenko A. A. Tret’yakov 《Computational Mathematics and Mathematical Physics》2006,46(11):1896-1909
The theory of p-regularity is applied to optimization problems and to singular ordinary differential equations (ODE). The special variant of the method of the modified Lagrangian function proposed by Yu.G. Evtushenko for constrained optimization problems with inequality constraints is justified on the basis of the 2-factor transformation. An implicit function theorem is given for the singular case. This theorem is used to show the existence of solutions to a boundary value problem for a nonlinear differential equation in the resonance case. New numerical methods are proposed including the p-factor method for solving ODEs with a small parameter. 相似文献
54.
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
55.
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
56.
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
57.
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
58.
采用特制的Fe-Si、Fe-Mn合金系列标样,用电子探针测定了钢或铁基合金中低含量的Si和Mn元素、与用纯元素作标样、经ZAF修正的结果相比较,提高了分析准确度. 相似文献
59.
60.
本文报道了1:12-磷铜杂多酸(PMo_(12)薄膜修饰碳纤维(CF)微电极的制备及其电化学性质。采用简单,快速的浸渍吸附制备的PMo_(12)薄膜修饰CF电极在酸性介质中具有很高的稳定性和氧化还原活性,电解质溶液的pH值和扫描电位范围对PMo_(12)膜的稳定性和电化学性质产生较大的影响。另一方面,PMo_(12)薄膜修饰CF微电极对酸性水溶液中的PMo_(12)和氯酸根离子(ClO)_3~-)的电催化还原作用也进行了描述。 相似文献