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.     

Investigation of the chemical state of copper in Cu/SiO2 composite films by x-ray photoelectron spectroscopy

The concentration and chemical state of copper in the subsurface region of Cu/SiO₂ composite films obtained by simultaneous magnetron sputtering from two sources (Cu and SiO₂) are determined by x-ray photoelectron spectroscopy (XPS). It is established that copper in the as-grown film is primarily in the form of unoxidized atoms dispersed in a SiO₂ matrix. Annealing of the film results in practically no oxidation, but about 70% of the copper atoms condense into metallic clusters with sizes below 10 Å in the subsurface region and about 50 Å in the bulk of the film. The changes in the binding energy of core electrons, and especially in the energies of Auger electrons, are so large in this situation that photoelectron and Auger spectroscopy are efficient methods for monitoring the chemical state of this composite material.     

Magnetic-Zenith Effect

We develop a theory of the magnetic-zenith effect (MZE) observed upon the ionosphere modification by powerful radio waves. The dependences of MZE on main parameters, such as the magnetic-field inclination angle, pump-wave frequency and power, and angular width of HF beam are obtained. The optimal elevation angle of pump-wave beam is predicted. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Radiofizika, Vol. 48, No. 9, pp. 772–787, September 2005.     

Gibbs random fields invariant under infinite-particle Hamiltonian dinamics

The Liouville operator for an infinite-particle Hamiltonian dynamics corresponding to interaction potentialU is used to introduce the concept of a locally weakly invariant measure on the phase space and to show that if a Gibbs measure with potential of general form is locally weakly invariant then its Hamiltonian is asymptotically an additive integral of the motion of the particles with the interactionU.Moscow State University. Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 90, No. 3, pp. 424–459, March, 1992.     

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.     

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     

Magnetism in disordered magnetic Fe82−xNixCr18

The zero field μSR-method has been used to study the magnetism in the disordered magnetic alloy Fe_82−xNi_xCr₁₈ near the three-critical, pointx=25. The dynamic and static local field distributions are analyzed. The difference between spin-glass states obtained either from the paramagnetic or after the double transition is discussed.     

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.