Electronic structure of the linear-chain solid KTCP

The recently proposed multiple-scattering generalized partitioning molecular cluster model is used to calculate the electronic states of the [Pt (CN)₄^2-] dimer units. The obtained results are related to the electronic structure of the tetracyanoplatinate precursor salt KTCP. The mechanism that places the d_z² - like band at the Fermi level in KCP quasi-one-dimensional conducting solid is analysed.     

Search for rare and forbidden Charm Meson decays D0 --> Vl+l- and hhll

We report results of a search for flavor-changing neutral current (FCNC), lepton flavor, and lepton-number violating decays of the D0 (and its antiparticle) into three and four bodies. Using data from Fermilab charm hadroproduction experiment E791, we examine modes with two leptons (muons or electrons) and a rho(0), K( *0), or straight phi vector meson or a nonresonant pi(pi), Kpi, or KK pair of pseudoscalar mesons. No evidence for any of these decays is found. Therefore, we present branching-fraction upper limits at 90% confidence level for the 27 decay modes examined (18 new).     

Hypersurfaces exceptionnelles des endomorphismes de ℂℙ(n)

Resumé  On étudie les hypersurfaces exceptionnelles pour les applications holomorphes de (n). On montre qu'une telle hypersurface n'est jamais lisse dès que son degré est plus grand que deux.

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Exceptional hypersurfaces for holomorphic endomorphisms of (n) are studied. We prove that such an hypersurface is not smooth as soon as its degree is greater than two.

     

Enumeration of cones with singular base

We enumerate cones over singular varieties satisfying appropriate incidence conditions to linear subspaces.     

A subgradient method for multiobjective optimization

A method for solving quasiconvex nondifferentiable unconstrained multiobjective optimization problems is proposed in this paper. This method extends to the multiobjective case of the classical subgradient method for real-valued minimization. Assuming the basically componentwise quasiconvexity of the objective components, full convergence (to Pareto optimal points) of all the sequences produced by the method is established.     

Combined application of DP4+ and ANN-PRA to determine the relative configuration of natural products: The alpha-bisabol case study

The combination of computational methods and experimental data from Nuclear Magnetic Resonance (NMR) is a considerably valuable tool in the elucidation of new natural product structures and, also, in the structural revision of previously reported compounds. Until recently, only classical statistical parameters were used, for example, linear correlation coefficient (R²), mean absolute error (MAE), or root mean square deviation (RMSD), as a way to statistically “validate” the structure pointed out by experimental NMR spectra. Regarding the resolution of the relative configuration of organic molecules, novel tools were available in the last few years to assist in the NMR elucidation process. The most relevant are DP4+, which is based on a Bayesian probability, and ANN-PRA, which is based on artificial neural networks. The combined application of these tools has become the most accurate and important alternative to solve structural and stereochemical problems in natural product chemistry. Therefore, herein, in this case study, we intended to promote these novel tools, exploring the strengths and limitations of each approach in resolving the relative configuration of the sesquiterpene alpha-bisabol. We also highlighted the advantages of the complementary use of H- and C-DP4+ to obtain optimal results in the differentiation of the stereoisomers, validating the proposal with ANN-PRA method.