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201.
The diagonal 2ph-TDA and quasiparticle decouplings of the dilated electron propagator (based on an underlying bi-variational
SCF) are utilized to calculate energy and width of the Be+(1s
−1)2S Auger resonance for the first time. Comparison with experimental and other theoretical results reveals that the renormalized
infinite order diagonal 2ph-TDA decoupling seems to offer a less balanced approach to the treatment of resonances than the
second-order decoupling. The diagonal quasiparticle approximation to the self energy is seen to offer an effective and economic
alternative to the non-diagonal propagator calculations. 相似文献
202.
Milan Ihnat 《Fresenius' Journal of Analytical Chemistry》1994,348(7):468-473
Summary Three wheat flours, Durum Wheat Flour (NIST RM 8436), Hard Red Spring Wheat Flour (NIST RM 8437), Soft Winter Wheat Flour (NIST RM 8438) and Wheat Gluten (NIST RM 8418) Reference Materials were characterized for essential and toxic major, minor and trace elemental composition by analysts in an interlaboratory cooperative characterization campaign. Extensive application of widely varied analytical methods yielded 16–27 best estimate and 3–8 informational concentration values for each of these materials. These reference materials are intended for analytical quality control of element determinations in flour and flour products as well as other agricultural/food materials with related matrices.Contribution No. 92–145 from Centre for Land and Biological Resources Research 相似文献
203.
A powerful numerical tool for the solution of nonlinear boundary-value problems —the one-parameter imbedding technique—is suggested. The basic principle is more than twenty years old; however, its numerical utilization has had only a few restricted applications up until recent times. The methods are divided into two categories: one- and multi-loop techniques. It is shown that the multi-loop techniques are of correct and incorrect type. Based on correct procedures new iteration techniques may be developed. Numerical solutions of differential equations arising for the one-parameter imbedding methods are presented along with the corresponding iteration techniques. Some typical imbedding procedures are discussed, and practical application of the method is demonstrated on calculated examples. 相似文献
204.
The IdoA2S structural unit of heparin (subunit G) may oscillate among the three conformations (4C1, 1C4, and 2So). Only the twisted boat conformation allowed the biologically active pentasaccharide unit of heparin (DEFGH) to bind to antithrombin. Our work reports, in detail, the results of systematic large-scale theoretical investigations of the three basic conformations (4C1, 1C4, and 2So) of the IdoA2S structural unit of heparin, its anionic forms, and its sodium salt using the B3LYP/6-311++G(d, p) and B3LYP/6-31+G(d) model chemistries. According to our calculations, the most stable structure of these molecules corresponds to the 2So skew-boat conformation. This form is also the most stable in a water solution. The 2So conformation of neutral molecules is not maintained in the anionic species. With anions, both 1C4 and 4C1 conformations are present. The relative stability of individual species of the substituted iduronic acid affects extra stabilization by means of intramolecular hydrogen bonds. The calculated macroscopic pKa of 1,4-DiOMe IdoA2S are as follows: pKa = 0.25 for the terminal C(2)-OSO3H group, pKa = 3.67 for the terminal C(5)-CO2H group, and pKa = 14.00 for the C(3)-OH hydroxyl group. The computed Gibbs interaction energies, DeltaGdegrees , for the reaction 1,4-DiOMe IdoA2S(2-) + 2Na+ <==> 1,4-DiOMe IdoA2SNa2 (4C1, 1C4, and 2So conformations) are negative and span a rather small energy interval (from -1244 to -1290 kJ mol(-1)). 相似文献
205.
Varilová T Seménková H Horák P Madera M Pacáková V Tichá M Stulík K 《Journal of separation science》2006,29(8):1110-1115
Interactions of boar, bull, and human seminal plasma proteins with heparin and phosphorylcholine were studied by affinity LC using heparin immobilized to a Toyopearl support. A step gradient elution from 0.15 to 1.50 M NaCl was employed to elute the seminal plasma proteins. Relative amounts of the heparin-binding fraction of seminal plasma proteins (H+) in seminal plasma of three species were determined. Further on, the fraction of seminal plasma proteins interacting with phosphorylcholine-binding proteins (P+) was evaluated. P+ proteins were not found in human seminal plasma and their highest amount was present in bull seminal plasma. A CE method was developed for separation of seminal plasma proteins. Various capillaries and separation conditions were tested; the best resolution was obtained in a bare-silica capillary, with a micellar system consisting of a 0.02 M borate buffer and 0.05 M SDS pH 10.0. The optimized conditions were applied to the identification of the components in boar plasma. 相似文献
206.
This work presents a systematic theoretical study on Cu(I) and Cu(II) cations in variable hydrogen sulfide-aqua-ammine ligand fields. These ligands model the biologically most common environment for Cu ions. Molecular structures of the complexes were optimized at the density functional theory (DFT) level. Subsequent thorough energy analyses revealed the following trends: (i) The ammine complexes are the most stable, followed by those containing the aqua and hydrogen sulfide ligands, which are characterized by similar stabilization energies. (ii) The most preferred Cu(I) coordination number is 2 in ammine or aqua ligand fields. A qualitatively different binding picture was obtained for complexes with H(2)S ligands where the 4-coordination is favored. (iii) The 4- and 5-coordinated structures belong to the most stable complexes for Cu(II), regardless of the ligand types. Vertical and adiabatic ionization potentials of Cu(I) complexes were calculated. Charge distribution (using the natural population analysis (NPA) method) and molecular orbital analyses were performed to elucidate the nature of bonding in the examined systems. The results provide in-depth insight into the Cu-binding properties and can be, among others, used for the calibration of bioinorganic force fields. 相似文献
207.
208.
Treatment of dental caries as one of the most economically relevant human disease can rely only on the understanding of the caries progress through dentin. As it can be seen from the frequency of tooth decay among different animals, its existence and progress strongly depend on the mineral part arrangement, especially on the orientation of the hydroxyapatite (HA) crystals, which resist the mechanical and chemical stress very anisotropically. It is therefore not surprising that different attempts have been made to unravel the mystery of dentin growth and HA crystals arrangement. By dentin irradiation with gamma-rays, very stable CO3 ? radicals are generated within HA crystals which due to the anisotropic magnetic coupling enable detection of their orientational distribution via angular-dependent electron paramagnetic resonance spectroscopy. The latter can be significantly enhanced if the whole angular dependence can be fitted simultaneously within certain dentin structural models. As shown in this work, even subtle information like the orientation of the tubules relative to the pulp or the orientation of HA crystals relative to the tubules can be extracted. The sensitivity to different sample geometry is discussed to provide the best possible characterization. 相似文献
209.
Data in many real-life engineering and economical problems suffer from inexactness. Herein we assume that we are given some intervals in which the data can simultaneously and independently perturb. We consider a generalized linear fractional programming problem with interval data and present an efficient method for computing the range of optimal values. The method reduces the problem to solving from two to four real-valued generalized linear fractional programs, which can be computed in polynomial time using an appropriate interior point method solver. 相似文献
210.
Milan Stehlík Rastislav Potocký Helmut Waldl Zdeněk Fabián 《Computational Statistics》2010,25(3):485-503
Assessment of heavy tailed data and its compound sums has many applications in insurance, auditing and operational risk capital
assessment among others. In this paper, we compare the classical estimators (maximum likelihood, QQ and moment estimators)
with the recently introduced robust estimators of “generalized median”, “trimmed mean” and estimators based on t-score moments.
We derive the exact distribution of the likelihood ratio tests of homogeneity and simple hypothesis on the tail index of a
two-parameter Pareto model. Such exact tests support the assessment of the performance of estimators. In particular, we discuss
some problems that one can encounter when misemploying the log-normal assumption based methods supported by the Basel II framework.
Real data and simulated examples illustrate the methods. 相似文献