Ab initio MO-SCF calculation on a model of anomalous water

Ab initio calculations are carried out on the planar hexamer model of anomalous water using a variety of basis sets. The results are compared to results of similar calculations on free water and water in the ice I-like puckered ring configurations.

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Zusammenfassung Es werden ab initio-Rechnungen für das planare Hexamer-Modell von anomalem Wasser unter Verwendung mehrerer BasissÄtze durchgeführt. Die Ergebnisse werden mit Resultaten Ähnlicher Rechnungen über freies Wasser und Wasser in der I-Eis Ähnlichen Konfiguration verzerrter Ringe verglichen.

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Résumé Calculs ab initio sur le modèle hexamérique plan de l'eau anormale en utilisant différentes bases. Les résultats sont comparés à ceux de calculs similaires sur l'eau libre et sur l'eau dans une configuration cyclique compacte analogue à celle de la glace I.

     

Singularity and unanimity

Examples are adduced which lead one to ask if the following rule of unanimity makes sense: Given, a classical dynamical problem. Given, that all solutions of the equations of motion (a) run into a singularity [or (b) are free of singularity], except a set of measure zero. Then (rule of unanimity), all solutions of the corresponding quantum mechanical problem are (a) singular [or (b) free of singularity]. If valid, this rule would imply that quantization of Einstein's standard general relativity model for a closed universe gives no escape from the singularity of gravitational collapse.Dedicated to Achille Papapetrou on the occasion of his retirement.     

Liquid chromatography–mass spectrometry applications for quantification of endogenous sex hormones

Liquid chromatography, coupled with tandem mass spectrometry, presents a powerful tool for the quantification of the sex steroid hormones 17‐β estradiol, progesterone and testosterone from biological matrices. The importance of accurate quantification with these hormones, even at endogenous levels, has evolved with our understanding of the role these regulators play in human development, fertility and disease risk and manifestation. Routine monitoring of these analytes can be accomplished by immunoassay techniques, which face limitations on specificity and sensitivity, or using gas chromatography–mass spectrometry. LC–MS/MS is growing in capability and acceptance for clinically relevant quantification of sex steroid hormones in biological matrices and is able to overcome many of the limitations of immunoassays. Analyte specificity has improved through the use of novel derivatizing agents, and sensitivity has been refined through the use of high‐resolution chromatography and mass spectrometric technology. This review highlights these innovations, among others, in LC–MS/MS steroid hormone analysis captured in the literature over the last decade.     

Untersuchung von Fetten und ?len

Ohne Zusammenfassung     

On the Generation of Markov Decision Processes

Comparisons of the performance of solution algorithms for Markov decision processes rely heavily on problem generators to provide sizeable sets of test problems. Existing generation techniques allow little control over the properties of the test problems and often result in problems which are not typical of real-world examples. This paper identifies the properties of Markov decision processes which affect the performance of solution algorithms, and also describes a new problem generation technique which allows all of these properties to be controlled.     

Ebullioskopie

Ohne Zusammenfassung