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81.
82.
Maciej Kubicki Teresa Borowiak Jerzy Suwiński Paweł Wagner 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(1):106-108
Crystalline 4-nitro-1-phenylimidazole, C9H7N3O2, (I), and 4′-nitro-1-phenyl-4,1′-biiimidazole, C12H9N5O2, (II), contain C—H⃛O and C—H⃛N hydrogen bonds, connecting the molecules into infinite chains. The aromatic fragments in both compounds are nearly planar. The dihedral angles between the benzene and imidazole rings are 26.78 (5)° in (I) and 29.36 (8)° in (II). 相似文献
83.
For the first time, substituents to the 3-position of 2-oxosparteine have been introduced. The synthesis of 3-phenylthiolupanine, 3,3-di(phenylthio)lupanine, 3-dehydrolupanine, 3-bromodehydro-lupanine and 2-thiono-3-dehydrosparteine has been described. The stereochemistry of these compounds has been determined and by NMR spectroscopy and X-ray crystallography. 相似文献
84.
Normal modes of s-triazine and cyanuric acid were calculated at the DFT(B3LYP)/6-311++G(d,p) level. These modes were analyzed in terms of potential energy distribution (PED), computed using a specially designed set of symmetry coordinates. The normal-mode analysis was described in detail and the PED matrix definition used in the calculations was provided. Particular attention has been devoted to the degenerate vibrations. The experimental infrared spectra of s-triazine and cyanuric acid isolated in low-temperature Ar matrices have been recorded and interpreted by comparison with the theoretically predicted normal modes. In the spectrum of matrix-isolated s-triazine, the IR bands originating from 13C and 15N isotopologues with one of the ring atoms substituted by a rare isotope were detected. These bands were identified thanks to the excellent agreement between the experimentally observed and theoretically predicted isotope shifts. 相似文献
85.
Simultaneous confidence bands for the integrated hazard function 总被引:1,自引:1,他引:0
The construction of the simultaneous confidence bands for the integrated hazard function is considered. The Nelson–Aalen estimator
is used. The simultaneous confidence bands based on bootstrap methods are presented. Four methods of construction of such
confidence bands are proposed. The weird and conditional bootstrap methods are used for resampling. Simulations are made to
compare the actual coverage probability of the bootstrap and the asymptotic simultaneous confidence bands. It is shown that
the equal-tailed bootstrap confidence band has the coverage probability closest to the nominal one. We also present application
of our confidence bands to the data regarding survival after heart transplant.
This research was partly supported by AGH grant No. 10.420.03. 相似文献
86.
Maciej Jabłoński 《Central European Journal of Chemistry》2010,8(1):149-154
Enriched titanium raw materials with high titanium content called titanium slags are received by the electrothermal reduction
of ilmenite. Titanium slags are most frequently used in the titanium dioxide industry. The reaction of titanium slags with
sulphuric acid is strongly exothermic and creates danger of thermal explosion. Kinetics of this reaction depends on the parameters
such as temperature of initiation, sulphuric acid concentration and dimension of particles of titanium slag. The reaction
of titanium slag with sulphuric acid was investigated at non-isothermal conditions in a special construction calorimeter.
The observed thermal power changes in the calorimeter (“calorimeter run”), are the basis for estimation of reaction kinetics.
A proposed model describing the thermal power changes and taking into account the moment of initiation of reaction is presented.
The calorimetric investigations showed, that reaction rate of titanium slags with sulphuric acid depends on initial temperature
of reaction, size of particles of titanium raw material and sulphuric acid concentration. 相似文献
87.
Grzegorz Dutkiewicz B. P. Siddaraju H. S. Yathirajan B. Narayana Maciej Kubicki 《Journal of chemical crystallography》2010,40(11):970-974
Abstract
The title compound, C22H28F3N3OS2+ × 2(C6H2N3O7 −) × (CH3)2SO—the picrate salt of the potent antipsychotic drug, fluphenazine—crystallizes in the triclinic P-1 space group with unit cell parameters a = 10.6333(12) ?, b = 11.9696(12) ?, c = 17.7036(15) ?, α = 103.265(9)°, β = 98.414(9)°, γ = 102.702(10)°. The ionic fragments: the fluphenazinium dictation, and two picrate anions, are joined by means of strong N–H···O and weak C–H···O hydrogen bonds into the chains of alternating cations and anions, expanding along [010] direction. Within the chain, the picrates interact by means of short π···π interactions: the mean distance between the planes is 3.366 ?; additional interaction of the same type between one of the picrates and the phenyl ring of the phenothiazine ring system additionally strengthen the pattern. The phenothiazine ring exists in a typical, “butterfly-like” conformation, with two terminal rings planar and the central ring in a slightly flattened boat form. This conformation results in the dihedral angle between the terminal rings of 41.76(5)°. The aliphatic chain which substitutes phenothiazine at N-position is not in an extended conformation, the torsion angles along this chain are 75.95(14)° and −163.96(10)°. The structure contains also the solvent—dimethylsulphoxide molecules, which are connected with the cation–anion structure by means of strong O–H···O hydrogen bonds. 相似文献88.
Williams BB Dong R Flood AB Grinberg O Kmiec M Lesniewski PN Matthews TP Nicolalde RJ Raynolds T Salikhov IK Swartz HM 《Radiation measurements》2011,46(9):772-777
In order to meet the potential need for emergency large-scale retrospective radiation biodosimetry following an accident or attack, we have developed instrumentation and methodology for in vivo electron paramagnetic resonance spectroscopy to quantify concentrations of radiation-induced radicals within intact teeth. This technique has several very desirable characteristics for triage, including independence from confounding biologic factors, a non-invasive measurement procedure, the capability to make measurements at any time after the event, suitability for use by non-expert operators at the site of an event, and the ability to provide immediate estimates of individual doses. Throughout development there has been a particular focus on the need for a deployable system, including instrumental requirements for transport and field use, the need for high throughput, and use by minimally trained operators.Numerous measurements have been performed using this system in clinical and other non-laboratory settings, including in vivo measurements with unexposed populations as well as patients undergoing radiation therapies. The collection and analyses of sets of three serially-acquired spectra with independent placements of the resonator, in a data collection process lasting approximately five minutes, provides dose estimates with standard errors of prediction of approximately 1 Gy. As an example, measurements were performed on incisor teeth of subjects who had either received no irradiation or 2 Gy total body irradiation for prior bone marrow transplantation; this exercise provided a direct and challenging test of our capability to identify subjects who would be in need of acute medical care. 相似文献
89.
This paper presents a hybrid evolutionary algorithm for the two-dimensional non-guillotine packing problem. The problem consists of packing many rectangular pieces into a single rectangular sheet in order to maximize the total area of the pieces packed. Moreover, there is a constraint on the maximum number of times that a piece may be used in a packing pattern. The set of packing patterns is processed by an evolutionary algorithm. Three mutation operators and two types of quality functions are used in the algorithm. The best solution obtained by the evolutionary algorithm is used as the initial solution in a tree search improvement procedure. This approach is tested on a set of benchmark problems taken from the literature and compared with the results published by other authors. 相似文献
90.
Maciej Drwal 《Optimization Letters》2014,8(3):1183-1190
This paper discusses the problem of assigning $N$ streams of requests (clients) to $M$ related server machines with the objective to minimize the sum of worst-case processing times. The completion time of a batch of requests is measured as a sum of weights of the subset of clients which share a single machine. Such problem can be seen as minimizing the sum of total weights of blocks of $M$ -partition, each multiplied by the cardinality of a block. We prove that this problem can be solved in polynomial time for any fixed $M$ and present an efficient backward induction algorithm. 相似文献