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751.
752.
E. L. Kristallovich A. G. Eshimbetov N. D. Chuvylkin L. I. Belen'kii Kh. M. Shakhidoyatov 《Chemistry of Natural Compounds》2003,39(5):495-500
The principal types of electronic transitions in absorption spectra of deoxyvasicinone and its 6-amino- and 6-nitro-derivatives were determined by analyzing the electron-density distributions in excited states calculated using ZINDO/S. 相似文献
753.
754.
We present all-atom molecular dynamics simulations ofn-hexane on the basal plane of graphite at monolayer and multilayer coverages. In keeping with experimental data, we find the
presence of ordered adsorbed layers both at single monolayer coverage and when the adsorbed layer coexists with excess liquid
adsorbate. Using a simulation method that does not impose any particular periodicity on the adsorbed layer, we quantitatively
compare our results to the results of neutron diffraction experiments and find a structural transition from a uniaxially incommensurate
lattice to a fully commensurate structure on increasing the coverage from a monolayer to a multilayer. The zig-zag backbone
planes of all the alkane molecules lie parallel to the graphite surface at the multilayer coverage, while a few molecules
are observed to attain the perpendicular orientation at monolayer coverage.
Dedicated to Professor C N R Rao on his 70th birthday 相似文献
755.
Marcelino Maneiro Manuel R. Bermejo M. Isabel Fernndez Ana M. Gonzlez‐Noya Alexei M. Tyryshkin Robin G. Pritchard 《无机化学与普通化学杂志》2003,629(2):285-290
A new MnIII‐Schiff base complex, [MnL(OH2)](ClO4) ( 1 ) (H2L = N, N′‐bis‐(3‐Br‐5‐Cl‐salicylidene)‐1, 2‐diimino‐2‐methylethane), an inorganic model of the catalytic center (OEC, Oxygen Evolving Complex) in photosystem II (PSII), has been synthesized and characterized by elemental analysis, IR and EPR spectroscopy, mass spectrometry, magnetic susceptibility measurement and the study of its redox properties by cyclic and normal pulse voltammetry. This complex mimics reactivity (showing a relevant photolytic activity), and also some structural characteristics (parallel‐mode MnIII EPR signal from partially assembled OEC cluster) of the natural OEC. The complex 1 was found to rearrange in solution into a crystallographically solved square‐pyramidal complex, [MnLL′] ( 2 ) (HL′ = 6‐bromo‐4‐chloro‐2‐cyanophenol), through a process, which probably liberates radical species (detected by EPR), and provokes a C—N bond cleavage in the ligand. A photo‐radical mechanism is discussed to explain this rearrangement. 相似文献
756.
Various antimonate compounds are well known as important inorganic ion exchangers, since they resist radiation and chemical degradation and also exhibit selectivities towards different cations. Ceric, silicon, titanium and ferric antimonates were prepared as inorganic ion exchangers. Characterization of these materials has been described using different techniques, including thermal analysis, surface area measurements, X-ray diffraction and IR-spectroscopy. In batch distribution experiments the influence of HNO3 molarity and Mo concentration for Mo sorption on different matrices is described in terms of their retention capacities and distribution coefficients.The selectivities of these exchangers towards molybdenum are in the order: CeSb > SiSb > FeSb > TiSb. 相似文献
757.
Yu. A. Kumzerov L. S. Parfen’eva I. A. Smirnov H. Misiorek J. Mucha A. Jezowski 《Physics of the Solid State》2003,45(1):57-60
The thermal conductivity of crystalline chrysotile asbestos made up of hollow tubular Mg3Si2O5(OH)4 filaments is measured in the range 5–300 K. The paper discusses the possibility of using this material in studies of the thermal conductivity of thin filaments of metals and semiconductors incorporated into the channels of crystalline chrysotile asbestos tubes. 相似文献
758.
Times of longitudinal T
1b
and transverse T
2b
magnetic relaxation of hexane and decane molecules in micropores of ZSM-5 silicalite were measured as functions of the content of these liquid n-alkanes in zeolite and of temperature. The stepwise changes in the T
1b
and T
2b
times were revealed in the region of 8% content of hydrocarbons. The observed changes in the concentration and temperature dependences of T
1b
and T
2b
times are explained by the rearrangement of silicalite crystal lattice under the action of adsorbed molecules. 相似文献
759.
Thermal behaviour and biochemical activity of potassium-silicate-phosphate glasses modified by addition of Ca, Mg, acting
as ecological fertilisers of controlled release rate of the nutrients for plants were studied. It has been found that the
biochemical activity of silicate-phosphate glasses depends on the nature and the number of components forming the glassy framework
and is related to the thermal stability of glass demonstrated by the formation of new compounds during the process of crystallisation.
It is proved that these seemingly different properties are determined by the same parameters which are the strengths bonds
of glass network-formers and modifiers as well as their chemical affinity.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
760.
Dominique Fourdrinier William E. Strawderman 《Annals of the Institute of Statistical Mathematics》2003,55(4):803-816
We consider estimation of loss for generalized Bayes or pseudo-Bayes estimators of a multivariate normal mean vector, θ. In
3 and higher dimensions, the MLEX is UMVUE and minimax but is inadmissible. It is dominated by the James-Stein estimator and by many others. Johnstone (1988,
On inadmissibility of some unbiased estimates of loss,Statistical Decision Theory and Related Topics, IV (eds. S. S. Gupta and J. O. Berger), Vol. 1, 361–379, Springer, New York) considered the estimation of loss for the usual
estimatorX and the James-Stein estimator. He found improvements over the Stein unbiased estimator of risk. In this paper, for a generalized
Bayes point estimator of θ, we compare generalized Bayes estimators to unbiased estimators of loss. We find, somewhat surprisingly,
that the unbiased estimator often dominates the corresponding generalized Bayes estimator of loss for priors which give minimax
estimators in the original point estimation problem. In particular, we give a class of priors for which the generalized Bayes
estimator of θ is admissible and minimax but for which the unbiased estimator of loss dominates the generalized Bayes estimator
of loss. We also give a general inadmissibility result for a generalized Bayes estimator of loss.
Research supported by NSF Grant DMS-97-04524. 相似文献