On a problem proposed by H. Braß concerning the remainder term in quadrature for convex functions

Summary We prove that the error inn-point Gaussian quadrature, with respect to the standard weight functionw1, is of best possible orderO(n ^–2) for every bounded convex function. This result solves an open problem proposed by H. Braß and published in the problem section of the proceedings of the 2. Conference on Numerical Integration held in 1981 at the Mathematisches Forschungsinstitut Oberwolfach (Hämmerlin 1982; Problem 2). Furthermore, we investigate this problem for positive quadrature rules and for general product quadrature. In particular, for the special class of Jacobian weight functionsw _, (x)=(1–x)(1+x), we show that the above result for Gaussian quadrature is not valid precisely ifw _, is unbounded.Dedicated to Prof. H. Braß on the occasion of his 55th birthday     

Comparison theorems forL-monosplines of minimal norm

Summary LetLM _N be the set of allL-monosplines withN free knots, prescribed by a pair (x;E) of pointsx = {x _i } ₁ ⁿ ,a <x ₁ < ... <x _n <b and an incidence matrixE = (e _ij ) _i=1 ⁿ , _r-1 ^j=0 with Denote byLM _N ^O the subset ofLM _N consisting of theL-monosplines withN simple knots (n=N). We prove that theL-monosplines of minimalL _p-norms inLM _N belong toLM _N ^O .The results are reformulated as comparison theorems for quadrature formulae.     

Convolution quadrature and discretized operational calculus. I

Numerical methods are derived for problems in integral equations (Volterra, Wiener-Hopf equations) and numerical integration (singular integrands, multiple time-scale convolution). The basic tool of this theory is the numerical approximation of convolution integrals

Regressions and monotone chains II: The poset of integer intervals

A regressive function (also called a regression or contractive mapping) on a partial order P is a function mapping P to itself such that (x)x. A monotone k-chain for is a k-chain on which is order-preserving; i.e., a chain x ₁<...ksuch that (x ₁)...(x_k). Let P _nbe the poset of integer intervals {i, i+1, ..., m} contained in {1, 2, ..., n}, ordered by inclusion. Let f(k) be the least value of n such that every regression on P _nhas a monotone k+1-chain, let t(x,j) be defined by t(x, 0)=1 and t(x,j)=x ^t(x,j–1). Then f(k) exists for all k (originally proved by D. White), and t(2,k) < f(K) <t( + _k, k) , where _k 0 as k. Alternatively, the largest k such that every regression on P _nis guaranteed to have a monotone k-chain lies between lg^*(n) and lg^*(n)–2, inclusive, where lg^*(n) is the number of appliations of logarithm base 2 required to reduce n to a negative number. Analogous results hold for choice functions, which are regressions in which every element is mapped to a minimal element.     

Chiral separation of 1,1'-bi-2-naphthol and its analogue on molecular imprinting monolithic columns by HPLC

Two molecular imprinting polymer (MIP) monolithic columns with (S)-(-)-1,1'-bi-2-naphthol and (R)-(+)-5,5',6,6',7,7',8,8'-octahydro-1,1'-bi-2-naphthol as the templating molecules, respectively, have been prepared by in situ polymerization using 4-vinylpyridine and ethylene dimethacrylate as functional monomer and cross-linker, respectively. The columns with good flow-through properties were obtained by changing the molar ratio of the functional monomer and the template molecule. The effects of mobile-phase composition on separation of enantiomers were systematically investigated. The results indicate that hydrophobic interaction in aqueous solution and hydrogen-bonding interaction in ACN between the enantiomers and polymers could play important roles in the retention and resolution. The effects of chromatographic conditions, such as flow rate, column temperature, sample loading, on the enantioseparation were also studied. Further, these two MIP columns show a cross-reactivity.     

Ab initio through‐space/bond interaction analysis of the long C–C bonds in Bi(anthracene‐9,10‐dimethylene) photoisomers

The bi(anthracene‐9,10‐dimethylene) photoisomer has remarkably long C–C single bonds. To examine the lengthening of the C–C bond, we propose a novel procedure for quantitatively analyzing orbital interactions in a molecule at the level of the ab initio molecular orbital method. In this procedure, we can cut off the specific through‐space/bond interactions in a molecule by artificially increasing the absolute magnitude of the exponents in a Gaussian function. Then, the spatial orbital interactions were perfectly cut off, and, each term that makes up the total energy, that is, the nuclear–electron attractions, the electron–electron repulsions, and the nuclear–nuclear repulsions cancel each other. Several model molecules of the photoisomer were analyzed by this procedure. It was found that the orbital interaction between the p orbital on the benzene ring and the σ* orbital on the C–C bond in question, σ→σ* electron transfer through π orbital, weakens the C–C bond efficiently when these orbitals were located in the “periplanar” conformation. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001     

Self-Assembly of Gold Nanoclusters on Molecularly Modified GaAs

The elaboration of closed-packed monolayers of Au₅₅(PPh₃)₁₂Cl₆ clusters on oxidized and non-oxidized GaAs surfaces is reported. The first part of this work describes the use of silanethiol modified GaAs oxide surfaces to trap 18 nm gold colloids and Au₅₅(PPh₃)₁₂Cl₆ clusters. The surfaces characterized by AFM measurements present high-quality coverage on a quite long range for both metallic species. The second part is devoted to the elaboration of Au₅₅(PPh₃)₁₂Cl₆ cluster monolayers on non-oxidized p-type GaAs substrates, functionalized with dithiol molecules. AFM measurements demonstrate the presence of closed-packed two-dimensional arrangements of Au₅₅ clusters.     

On perturbations of linear m-accretive operators on reflexive Banach spaces

In this note we prove some results on the m-accretivity of sums and products of linear operators. In particular we obtain the following theorem: LetA, B be two m-accretive operators on a reflexive Banach space. IfA is invertible and (A)^–1 B is accretive thenBA ^–1 andA+B are m-accretive.     

Ramsey families which exclude a graph

For graphsA andB the relationA(B) _r ¹ means that for everyr-coloring of the vertices ofA there is a monochromatic copy ofB inA. Forb (G) is the family of graphs which do not embedG. A familyof graphs is Ramsey if for all graphsBthere is a graphAsuch thatA(B) _r ¹ . The only graphsG for which it is not known whether Forb (G) is Ramsey are graphs which have a cutpoint adjacent to every other vertex except one. In this paper we prove for a large subclass of those graphsG, that Forb (G) does not have the Ramsey property.This research has been supported in part by NSERC grant 69-1325.