DFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover Fe(II) complexes

Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin-orbit coupling is necessary to explain the very small quadrupole splitting value of 0.77 mm/s at 293 K for a high-spin isomer

Nuclear Resonance Vibrational Spectroscopy of Iron Sulfur Proteins

Nuclear inelastic scattering in conjunction with density functional theory (DFT) calculations has been applied for the identification of vibrational modes of the high-spin ferric and the high-spin ferrous iron-sulfur center of a rubredoxin-type protein from the thermophylic bacterium Pyrococcus abysii

Predictors for failure of supraglottic superimposed high-frequency jet ventilation during endoscopic upper airway surgery in pediatric patients

Airway surgery in pediatric patients is challenging with regard to balancing surgical exposure with ventilation requirements, as during the procedure the airway must be shared between laryngologist and anesthetist. For endoscopic laryngeal surgery, different methods of ventilation are used, among others jet ventilation via a specifically adapted suspension laryngoscope using a dual jet stream(Supraglottic Superimposed High Frequency Jet ventilation, SSHFJV) (1).High BMI and a history of pulmonary pathology proved to be factors contributing to failing of SSHFJV in adult patients (2). However, factors influencing the failure of SSHFJV in pediatric patients have never been described yet

Quantum mechanical ab-initio simulation of the electron screening effect in metal deuteride crystals

In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical models describing averaged material properties have not been able to explain the experimental results so far. Therefore, a first effort has been undertaken to simulate the dynamics of reacting deuterons in a metallic lattice by means of an ab-initio Hartree-Fock calculation of the total electrostatic force between the lattice and the successively approaching deuterons via path integration. The calculations have been performed for Li and Ta, clearly showing a migration of electrons from host metallic to the deuterium atoms. However, in order to avoid more of the necessary simplifications in the model the utilization of a massive parallel supercomputer would be required.Comment: 11 pages, 12 figures, svjour class. To be published in Eur. Phys. J.

Dynamics of Metal Centers Monitored by Nuclear Inelastic Scattering

Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case of large molecules that contain a M\"ossbauer active metal center. Recent applications to iron-sulfur proteins, to iron(II) spin crossover complexes and to tin-DNA complexes are discussed. Special emphasis is given to the combination of nuclear inelastic scattering and density functional calculations

Differences in the diagnostic value between fiberoptic and high definition laryngoscopy for the characterisation of pharyngeal and laryngeal lesions:A multi-observer paired analysis of videos

Objectives High definition laryngoscopy (HDL) could lead to better interpretation of the pharyngeal and laryngeal mucosa than regularly used fiberoptic laryngoscopy (FOL). The primary aim of this study is to quantify the diagnostic advantage of HDL over FOL in detecting mucosal anomalies in general, in differentiating malignant from benign lesions and in predicting specific histological entities. The secondary aim is to analyse image quality of both laryngoscopes. Design Retrospective paired analysis with multiple observers evaluating endoscopic videos simulating daily clinical practice. Setting A tertiary referral hospital. Participants In 36 patients, both FOL and HDL videos were obtained. Six observers were provided with additional clinical information, and 36 FOL and HDL videos were evaluated in a randomised order. Main outcome measures Sensitivity, specificity, positive and negative predictive value and diagnostic accuracy of observers using both flexible laryngoscopes were calculated for detection of mucosal lesions in general and uncovering malignant lesions. Sensitivities were calculated for prediction of specific histological entities. Image quality (scale 1-10) was assessed for both flexible laryngoscopes. Results HDL reached higher sensitivity compared to FOL for detection of mucosal abnormalities in general (96.0% vs 90.4%; P = .03), differentiating malignant from benign lesions (91.7% vs 79.8%; P = .03) and prediction of specific histological entities (59.7% vs 47.2%; P <.01). Image quality was judged better with HDL in comparison with FOL (mean: 8.4 vs 5.4, P <.01). Conclusions HDL is superior to FOL in detecting mucosal anomalies in general, malignancies and specific histological entities. Image quality is considered as superior using HDL compared to FOL