The 1H and 13C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level

The density functional theory calculation of ¹H and ¹³C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine skeleton was performed at the PBE0/pcSseg-2//pcseg-2 level. It was found that calculated ¹H and ¹³C NMR chemical shifts provided a markedly good correlation with experiment characterized by a mean absolute error of 0.08 ppm in the range of 7 ppm for protons and 1.67 ppm in the range of 150 ppm for carbons, so that a mean absolute percentage error was as small as ~1% in both cases.     

Multinomial permutations on a circle

Multinomial permutations on a circle are considered in the framework of combinatorics. Different cases are presented and shown to agree with previously derived formula for the number of cyclic necklaces. Two applied examples are discussed with a view to illustrate the implications of derived formulas. Copyright © 2006 John Wiley & Sons, Ltd.     

The Angle Defect for Odd-Dimensional Simplicial Manifolds

In a 1967 paper, Banchoff stated that a certain type of polyhedral curvature, that applies to all finite polyhedra, was zero at all vertices of an odd-dimensional polyhedral manifold; one then obtains an elementary proof that odd-dimensional manifolds have zero Euler characteristic. In a previous paper, the author defined a different approach to curvature for arbitrary simplicial complexes, based upon a direct generalization of the angle defect. The generalized angle defect is not zero at the simplices of every odd-dimensional manifold. In this paper we use a sequence based upon the Bernoulli numbers to define a variant of the angle defect for finite simplicial complexes that still satisfies a Gauss-Bonnet-type theorem, but is also zero at any simplex of an odd-dimensional simplicial complex K (of dimension at least 3), such that χ(link(ηⁱ, K)) = 2 for all i-simplices ηⁱ of K, where i is an even integer such that 0 ≤ i ≤ n – 1. As a corollary, an elementary proof is given that any such simplicial complex has Euler characteristic zero.     

Super-Brownian motion with reflecting historical paths. II. Convergence of approximations

We prove that the sequence of finite reflecting branching Brownian motion forests defined by Burdzy and Le Gall ([1]) converges in probability to the “super-Brownian motion with reflecting historical paths.” This solves an open problem posed in [1], where only tightness was proved for the sequence of approximations. Several results on path behavior were proved in [1] for all subsequential limits–they obviously hold for the unique limit found in the present paper.Mathematics Subject Classification (2000): Primary 60H15, Secondary 35R60Supported in part by NSF Grant DMS-0071486, Israel Science Foundation Grants 12/98 and 116/01 - 10.0, and the U.S.-Israel Binational Science Foundation (grant No. 2000065).     

Gromov's K-area and symplectic rigidity

Supported by the United States-Israel Binational Science Foundation grant 94-00302     

Enumerating disjunctions and conjunctions of paths and cuts in reliability theory

Let G=(V,E) be a (directed) graph with vertex set V and edge (arc) set E. Given a set P of source-sink pairs of vertices of G, an important problem that arises in the computation of network reliability is the enumeration of minimal subsets of edges (arcs) that connect/disconnect all/at least one of the given source-sink pairs of P. For undirected graphs, we show that the enumeration problems for conjunctions of paths and disjunctions of cuts can be solved in incremental polynomial time. Furthermore, under the assumption that P consists of all pairs within a given vertex set, we also give incremental polynomial time algorithm for enumerating all minimal path disjunctions and cut conjunctions. For directed graphs, the enumeration problem for cut disjunction is known to be NP-complete. We extend this result to path conjunctions and path disjunctions, leaving open the complexity of the enumeration of cut conjunctions. Finally, we give a polynomial delay algorithm for enumerating all minimal sets of arcs connecting two given nodes s₁ and s₂ to, respectively, a given vertex t₁, and each vertex of a given subset of vertices T₂.     

On Uniform Boundedness and Uniform Asymptotics for Orthogonal Polynomials on the Unit Circle

The known conditions due to G. Baxter, Ya. L. Geronimus, and B. L. Golinskii which guarantee the uniform boundedness and/or uniform asymptotic representation for orthonormal polynomials on the unit circle are under consideration. We show that these conditions are in general not necessary. We discuss the relation between the orthonormal polynomials on the unit circle, the best approximations, and absolutely convergent Fourier series.     

The crystal and molecular structure of 12,13-dibromopseurotin.

The crystal structure of 12,13-dibromopseurotin has been determined by single crystal X-ray analysis. The crystals belong to space group P2₁ with a = 16.75, b = 9.63, c = 7.42 Å, β 95.9°, Z = 2. The structure was solved by the heavy atom technique and refined to R = 0.062 with 819 significant reflexions for 299 parameters.