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41.
Arthur G. Werschulz 《Aequationes Mathematicae》1985,29(1):183-203
It is widely believed that order of exactness is a good measure of the quality of an algorithm for numerical quadrature. We show that this is not the case, by exhibiting a situation in which the optimal algorithm does not even integrate constants exactly. We also show that there are situations in which the penalty for using equidistant nodes is unbounded. Finally, we show that the complexity of obtaining an -approximation can be an arbitrary function of , i.e., there is no hardest quadrature problem. 相似文献
42.
Gutiérrez MC Sleegers A Simpson HD Alphand V Furstoss R 《Organic & biomolecular chemistry》2003,1(20):3500-3506
The first fluorogenic assay allowing for detection of microbial enzymes able to perform Baeyer-Villiger oxidation is described. This is based on the use of 4-oxopentyl umbelliferyl ether 1 as a fluorogenic substrate. When Baeyer-Villigerases active against this test ketone are present in the selected whole cells, 1 is transformed into 3-hydroxypropyl umbelliferyl ether 3, which, in a subsequent step, releases the fluorescent product umbelliferone. Different microorganisms, known to be endowed with Baeyer-Villigerase activity, were assayed. 相似文献
43.
Arthur J. Banister Anthony W. Luke 《Journal of polymer science. Part A, Polymer chemistry》1992,30(12):2653-2656
Mono-, bis- and tris-(1,3,2,4-dithiadiazolium) salts [R-(CNSNS +)n]n+[AsF-6]n (R = aryl, n = 1, 2, 3) were found to initiate the cationic ring-opening polymerization of tetrahydrofuran (THF) at room temperature to give clear gels from which the pure polymer was precipitated. 1,3,2,4-Dithiadiazolium cations associated with the hard [AsF6]- anion thus constitute a new class of cationic polymerization initiators. The poly(THF) formed by initiation with 1,3,2,4-dithiadiazolium cation was characterized by gel permeation chromatography, infrared spectrophotometry, and 13C-NMR spectroscopy. Number-average molecular weights of 198 700 g mol-1 (polydispersity 1.96) and 190 000 g mol-1 (polydispersity 1.61) were obtained using [PhCNSNS ] [AsF6] and [C6H3-1,3,5-(CNSNS )3][AsF6]3, respectively, as initiators. The use of multifunctional dithiadiazolium salts as initiators suggests that they may be useful in the preparation of starburst and dendritic polymers. © 1992 John Wiley & Sons, Inc. 相似文献
44.
Carbon-supported catalysts were phosphonated using 2-aminoethylphosphonic acid, and the resulting catalysts with largely enhanced proton conductivity performed substantially better than the untreated counterparts in proton-exchange membrane fuel cells. 相似文献
45.
B.M.Ratnayake Bandara Arthur J. Birch Brian Chauncy Lawrence F. Kelly 《Journal of organometallic chemistry》1981,208(2):C31-C35
Complexation commencing with some substituted 1,3- or 1,4-cyclohexadienes with Fe(CO)5 indicates that the steric direction is controlled by classical hindrance with groups such as alkyl, but probably involves transmission of the entering group through intermediate complexation with CO2Me. The results help to define methods of obtaining desired stereoisomers in the series. 相似文献
46.
We study positive solutions of the Dirichlet problem: u(x)+f(u(x))=0,xD
n
,u(x)=0,xD
n
, whereD
n
is ann-ball. We find necessary and sufficient conditions for solutions to be nondegenerate. We also give some new existence and uniqueness theorems.Research supported in part by NSF Contract Number MCS 80-02337 相似文献
47.
Simple two-parameter Hückel and Pitzer equations were used for the calculation of the activity coefficients of aqueous hydrochloric acid at temperatures 0–60°C up to a molality of 2.0 mol-kg–1. The data obtained by Harned and Ehlers(2,3) on galvanic cells without a liquid junction were used in the parameter estimations of these equations. These data consist of sets of measurements at the temperature intervals of 5°C. It was observed that all estimated parameters follow very simple equations with respect to temperature. They are either constant or depend linearly on the temperature. The values for the activity coefficient parameters calculated by these simple equations are recommended here. The recommended parameter values were tested by predicting the data of Gupta, Hills, and Ives,(5) consisting of cell measurements from 5 to 45°C and molalities up to 1.0 mol-kg–1, and the data of Bates and Bower,(4) which extend to 95°C but measurements were only made on molalities less than about 0.1 mol-kg–1. The activity coefficients obtained by the new equations were also compared to those calculated by the Pitzer equations with the parameter values determined by Saluja, Pitzer, and Phutela(6) from calorimetric data. The agreement observed was excellent up to a molality of 1.5 mol-kg–1 at temperatures from 0 to 60°C. 相似文献
48.
Cheng X Kelso C Hornak V de los Santos C Grollman AP Simmerling C 《Journal of the American Chemical Society》2005,127(40):13906-13918
The process by which DNA repair enzymes recognize and selectively excise damaged bases in duplex DNA is fundamental to our mechanistic understanding of these critical biological reactions. 8-Oxoguanine (8-oxoG) is the most common form of oxidative DNA damage; unrepaired, this lesion generates a G:C-->T:A mutation. Central to the recognition and repair of DNA damage is base extrusion, a process in which the damaged base lesion or, in some cases, its partner disengages from the helix and is bound to the enzyme's active site where base excision takes place. The conformation adopted by 8-oxoG in duplex DNA is affected by the base positioned opposite this lesion; conformational changes may also take place when the damaged base binds to its cognate repair enzyme. We performed unrestrained molecular dynamics simulations for several 13-mer DNA duplexes. Oligomers containing G:C and 8oxoG:C pairs adopted Watson-Crick geometries in stable B-form duplexes; 8oxoG showed increased local and global flexibility and a reduced barrier to base extrusion. Duplexes containing the G:A mismatch showed much larger structural fluctuations and failed to adopt a well-defined structure. For the 8oxoG:A mismatch that is recognized by the DNA glycosylase MutY, the damaged nucleoside underwent spontaneous and reproducible anti-->syn transitions. The syn conformation is thermodynamically preferred. Steric hindrance and unfavorable electrostatics associated with the 8oxoG O8 atom in the anti conformation were the major driving forces for this transition. Transition events follow two qualitatively different pathways. The overall anti-->syn transition rate and relative probability of the two transition paths were dependent on local sequence context. These simulations indicate that both the dynamic and equilibrium behavior of the duplex change as a result of oxidation; these differences may provide valuable new insight into the selective action of enzymes on damaged DNA. 相似文献
49.
P. F. Crain James A. McCloskey Arthur F. Lewis Karl H. Schram Leroy B. Townsend 《Journal of heterocyclic chemistry》1973,10(5):843-847
The mass spectrum of pyrazomycin has been obtained and reveals a fragmentation pattern with several important peaks which are not normally found in the mass spectra of C-nucleosides. It has now been established, using model compounds, that these unusual fragment ions are a direct result of the juxtaposition of the exocyclic hydroxy and carboxamido groups of the aglycon. It appears that a facile elimination of ammonia and ethanol from o-hydroxycarboxamides and o-hydroxyethylesters, respectively, may be a general fragmentation reaction for aromatic heterocycles. A mass spectrum of the TMS derivative of pyrazomycin has also been obtained and factors which may result in exceptions to the empirical B+30 (M-103) rule for C-nucleosides are discussed. 相似文献
50.
Arthur M. Geoffrion 《Mathematical Programming》1977,13(1):23-37
Mathematical programming applications often require an objective function to be approximated by one of simpler form so that an available computational approach can be used. An a priori bound is derived on the amount of error (suitably defined) which such an approximation can induce. This leads to a natural criterion for selecting the best approximation from any given class. We show that this criterion is equivalent for all practical purposes to the familiar Chebyshev approximation criterion. This gains access to the rich legacy on Chebyshev approximation techniques, to which we add some new methods for cases of particular interest in mathematical programming. Some results relating to post-computational bounds are also obtained.This paper was partially supported by the National Science Foundation and by the Office of Naval Research, and was the basis for a plenary lecture delivered at the IX International Symposium on Mathematical Programming in Budapest, Hungary, August 1976. 相似文献