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.     

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.     

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.     

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     

Kink propagation induced by multiplicative noise

The influence of spatio-temporal external multiplicative fluctuations on a single kink in a bistable distributed system is studied. For this purpose we derive a stochastic dynamic equation for the position of the shifted kink. An analytical estimate for spatio-temporally uncorrelated fluctuations is represented and discussed. We draw the conclusion that multiplicative noise induces a propagation of the most probable kink into the region of larger noise. This effect is demonstrated in numerical simulations.     

Nonlinear and bistable properties of doped PMMA lightguides

Polymer lightguides of PMMA doped with the azo dyes methyl-red and N, N-dihexyl-4-amino-4'-nitro-azobenzene (DHANA) are investigated with respect to their opto-optical properties. The trans-cis photoisomerisation of the dyes leads to reversible polarization-dependent optically induced refractive index changes. The index changes are anisotropic. Birefringence is measured using index matched lightguides. The changes with respect to each polarization are determined by leaky mode spectroscopy and by using a half-integrated interferometer. These changes are intensity dependent and, with a suitable geometry, bistability at low intensities (3 mW/mm³) can be obtained.     

Matrix representation of three-dimensional astigmatic resonators

Three-dimensional astigmatic resonators, typical examples of which are the resonators bounded by cylindrical-spherical mirrors and cylindrical-cylindrical mirrors oriented at an arbitrary crossed angle, are investigated in detail by using a complex curvature tensor concept and generalized tensor ABCD law. Computerized numerical calculations illustrate some interesting characteristics of these astigmatic resonators.