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31.
32.
神经网络法计算镉(Ⅱ),羟基及碳酸根三元体系的形态分布 总被引:2,自引:0,他引:2
采用前馈线笥网络BP算法,计算了Cd62+-OH^-CO^2-3三元体系的累积稳定常数。用Hopfield反馈网络研究了体系中络合物的形态分布。溶液中溶解的CO2对lgβ1的计算结果有重要影响,对lgβ2,lgβ3,lgβ4的结果影响不大。 相似文献
33.
Impact of the internucleotide linkage modification by inserting a methylene group to the P-O bond (—O—PO
2
—
—O— chain changed for —O—PO
2
—
—CH2—O—), on the modified oligonucleotide binding ability to the natural DNA strand was studied by molecular dynamics simulation. Complex of (dT)11 with a deoxyadenosine undecamer containing alternating modified and natural internucleotide linkage was studied as a model system. The Amber force field was completed by a set of new parameters needed to model the modified part of the nucleotide. The simulations confirmed existence of a double-helical complex the melting point of which is considerably higher than 300 K. While the thymidine (unmodified) strand possesses a B-type secondary structure, the conformation of the adenosine (modified) strand is not stable at 300 K. The -ggt conformation of the modified linkages is highly preferred, temporary jumps to the -g-gt and ggt conformations were, however, observed. 相似文献
34.
35.
B. MacMillan M. Halse M. Schneider L. Fardy Y. H. Chui B. J. Balcom 《Applied magnetic resonance》2002,22(2):247-256
Magnetic resonance imaging has rarely been applied to rigid polymeric materials, due primarily to the strong dipolar coupling and short signal lifetimes inherent in these materials. SPRITE (single point ramped imaging withT 1 enhancement) (B. J. Balcom, R. P. MacGregor, S. D. Beyea, D. P. Green, R. L. Armstrong, T. W. Bremner: J. Magn. Reson. A123, 131–134, 1996) is particularly well suited to imaging solid materials. With SPRITE, the only requirement is thatT 2* be long enough so that the signal can be phase-encoded. The minimum phase encoding time is limited by the maximum gradient strength available and by the instrument deadtime. At present this is usually tens of microseconds and will only improve with refinements in technology. We have used the SPRITE sequence in conjunction with raising the sample temperature to obtain images of rigid polymers that have largely frustrated conventional imaging methods. This approach provides a straightforward and reliable method for imaging a class of samples that, up until now, have been very difficult to image. 相似文献
36.
In this paper, a construction of optimal constant composition codes is developed, and used to derive some series of new optimal
constant composition codes meeting the upper bound given by [13]. 相似文献
37.
For given a graph H, a graphic sequence π = (d
1, d
2,..., d
n) is said to be potentially H-graphic if there is a realization of π containing H as a subgraph. In this paper, we characterize the potentially (K
5 − e)-positive graphic sequences and give two simple necessary and sufficient conditions for a positive graphic sequence π to
be potentially K
5-graphic, where K
r is a complete graph on r vertices and K
r-e is a graph obtained from K
r by deleting one edge. Moreover, we also give a simple necessary and sufficient condition for a positive graphic sequence
π to be potentially K
6-graphic.
Project supported by National Natural Science Foundation of China (No. 10401010). 相似文献
38.
For approximate wave functions, we prove the theorem that there is a one‐to‐one correspondence between the constraints of normalization and of the Fermi–Coulomb and Coulomb hole charge sum rules at each electron position. This correspondence is surprising in light of the fact that normalization depends on the probability of finding an electron at some position. In contrast, the Fermi–Coulomb hole sum rule depends on the probability of two electrons staying apart because of correlations due to the Pauli exclusion principle and Coulomb repulsion, while the Coulomb hole sum rule depends on Coulomb repulsion. We demonstrate the theorem for the ground state of the He atom by the use of two different approximate wave functions that are functionals rather than functions. The first of these wave function functionals is constructed to satisfy the constraint of normalization, and the second that of the Coulomb hole sum rule for each electron position. Each is then shown to satisfy the other corresponding sum rule. The significance of the theorem for the construction of approximate “exchange‐correlation” and “correlation” energy functionals of density functional theory is also discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 相似文献
39.
40.
In this paper, we discuss the viscosity solutions of the weakly coupled systems of fully nonlinear second-order degenerate parabolic equations and their Cauchy-Dirichlet problem. We prove the existence, uniqueness and continuity of viscosity solution by combining Perron's method with the technique of coupled solutions. The results here generalize those in Proc. London Math. Soc. 63 (1991) 212-240 and Comm. Partial Differential Equations 16 (1991) 1095-1128. 相似文献