The excited states of pyrazine: A basis set study

Summary Multiconfigurational second order perturbation theory (CASSCF/CASPT2) has been used to investigate the dependence of computed valence excitation energies and transition moments on the basis sets. Pyrazine has been selected as the test molecule. Atomic normal orbital (ANO) type basis sets are used throughout. Contractions of the structure (4s3p1d/2s) are found to be an optimal compromise between the quality and the size of the calculations and are capable of yielding results virtually identical to more extended basis sets.     

Thermophoresis in laminar flow over cold inclined plates with variable properties

This paper deals with the analysis of two dimensional laminar thermophoretic flow over inclined plates. Cold wall conditions are assumed and the governing equations are solved by a finite difference marching technique. Results for the hydrodynamic, thermal and particle concentration boundary layers are obtained over a wide range of parameters. Special emphasis is placed on the external aerosol particle deposition process.     

An upper bound for the largest eigenvalue of a graph: Effect of types of vertices

A novel method, based on the topology of the cardinal vertex, is described to find an upper bound for the largest eigenvalue of a graph.     

Untersuchung des anisotropen Kriechverhaltens vorgeschädigter Werkstoffe am austenitischen Stahl X8 CrNiMoNb 16 16

Übersicht Ziel der Untersuchung ist es, den Einfluß von Kriechschädigung und Belastungsvorgeschichte auf das weitere Kriechverhalten nach einer Änderung der Belastungsrichtung zu bestimmen. Die ermittelten Kriechbruchzeiten werden stark von der Änderung der Belastungsrichtung beeinflußt. Dieses Verhalten wird mit einer tensoriell nichtlinearen Theorie erklärt, indem man den Einfluß der Vorschädigung mit einem zweistufigen Tensor darstellt.

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Synchronization Analysis of Coupled Noncoherent Oscillators

We present two different approaches to detect and quantify phase synchronization in the case of coupled non-phase coherent oscillators. The first one is based on the general idea of curvature of an arbitrary curve. The second one is based on recurrences of the trajectory in phase space. We illustrate both methods in the paradigmatic example of the R?ssler system in the funnel regime. We show that the second method is applicable even in the case of noisy data. Furthermore, we extend the second approach to the application of chains of coupled systems, which allows us to detect easily clusters of synchronized oscillators. In order to illustrate the applicability of this approach, we show the results of the algorithm applied to experimental data from a population of 64 electrochemical oscillators.     

Microbial Baeyer-Villiger Oxidation of Ketones by Cyclohexanone and Cyclopentanone Monooxygenase – A Computational Rational for Biocatalyst Performance

Summary. Recombinant Escherichia coli overexpressing Pseudomonas sp. NCIMB 9872 cyclopentanone monooxygenase (CPMO, EC 1.14.13.16) and Acinetobacter sp. NCIMB 9871 cyclohexanone monooxygenase (CHMO, EC 1.14.13.22) have been utilized in whole-cell Baeyer-Villiger biotransformations of prochiral bicycloketones. A significant difference in substrate acceptance and stereoselectivity was observed for bicyclo[3.3.0] and bicyclo[4.3.0] substrates. A plausible mechanism of these transformations was established by means of high level DFT/B3LYP calculations suggesting an essential difference in electronic requirements for a successful enzymatic conversion, which was similarly encountered in recombinant whole-cell mediated biooxidations. Some of the lactones produced in the biocatalytic Baeyer-Villiger oxidation represent key intermediates for the synthesis of indole alkaloids.     

The Shapley value for cooperative games under precedence constraints

Cooperative games are considered where only those coalitions of players are feasible that respect a given precedence structure on the set of players. Strengthening the classical symmetry axiom, we obtain three axioms that give rise to a unique Shapley value in this model. The Shapley value is seen to reflect the expected marginal contribution of a player to a feasible random coalition, which allows us to evaluate the Shapley value nondeterministically. We show that every exact algorithm for the Shapley value requires an exponential number of operations already in the classical case and that even restriction to simple games is #P-hard in general. Furthermore, we outline how the multi-choice cooperative games of Hsiao and Raghavan can be treated in our context, which leads to a Shapley value that does not depend on pre-assigned weights. Finally, the relationship between the Shapley value and the permission value of Gilles, Owen and van den Brink is discussed. Both refer to formally similar models of cooperative games but reflect complementary interpretations of the precedence constraints and thus give rise to fundamentally different solution concepts.     

Lasers at accelerators—past,present and future

The application of lasers at accelerators is reviewed with emphasis on laser spectroscopy of short-lived isotopes and the determination of nuclear spins, moments, and changes of charge radii in long isotopic chains leading far-off stability. Experimental techniques as well as future directions are discussed.     

Eine Kennzeichnung der angeordneten Loops durch monotone Abbildungen

Ohne Zusammenfassung