Bayesian ensemble approach to error estimation of interatomic potentials

Using a Bayesian approach a general method is developed to assess error bars on predictions made by models fitted to data. The error bars are estimated from fluctuations in ensembles of models sampling the model-parameter space with a probability density set by the minimum cost. The method is applied to the development of interatomic potentials for molybdenum using various potential forms and databases based on atomic forces. The calculated error bars on elastic constants, gamma-surface energies, structural energies, and dislocation properties are shown to provide realistic estimates of the actual errors for the potentials.     

Simultaneously suppressing frequency and intensity noise in a Nd:YAG nonplanar ring oscillator by means of the current-lock technique

We show that frequency and intensity noise in a Nd:YAG laser are correlated to a high degree and can be traced to the same underlying cause, namely, power fluctuations of the pump source. Because of this correlation, simultaneous suppression of frequency and intensity noise by 30 dB is achieved by means of a single actuator, the pump power.     

Optimal sub-millimeter bands for passive limb observations of stratospheric HBr, BrO, HOCl, and HO2 from space

Present and near future limb-sounding heterodyne instruments operating at millimeter or sub-millimeter wavelengths will be capable to gather profile information on a variety of stratospheric trace gases with relatively strong spectral features such as O₃, H₂O, O₂ (temperature), N₂O, HCl, ClO, HNO₃, CH₃Cl, and CO. Some species however, which are of particular interest for the understanding of stratospheric ozone chemistry, have only very weak spectral signatures, either due to their very small abundances and/or spectroscopic properties. These are amongst others the radical BrO, the potential bromine reservoir HBr, HOCl as a member of the chlorine family, and the hydroperoxyl radical HO₂. Often, these target species are very difficult to detect and profiles have not yet been measured by space-borne sensors at all, even considering other spectral ranges and observation techniques. A study was therefore dedicated to the investigation of the retrieval of species with spectral features close to the detection limit of a typical state-of-the-art space-borne heterodyne receiver. A survey of the millimeter- and sub-millimeter spectral range was performed in order to identify appropriate spectral bands, followed by retrieval simulations for a representative atmospheric and instrumental scenario in order to explore the relative merits of the pre-selected bands and to derive associated parameters as measurement precision, altitude range and resolution. The feasibility of retrieving profile information from limb observations at sub-millimeter wavelengths of the “weak line” species under investigation is demonstrated. Optimal dedicated bands are recommended for HBr , BrO , and HOCl . For HO₂ five more or less equivalent bands between 585 and are identified.     

Are cluster magnetic fields primordial?

We present results of a detailed and fully nonlinear numerical and analytical investigation of magnetic field evolution from the very earliest cosmic epochs to the present. We find that, under reasonable assumptions concerning the efficiency of a putative magnetogenesis era during cosmic phase transitions, surprisingly strong magnetic fields 10(-13)-10(-11) G on comparatively small scales 100 pc-10 kpc may survive to the present. Building on prior numerical work on the evolution of magnetic fields during the course of gravitational collapse of a cluster, which indicates that precollapse fields of approximately 4 x 10(-12) G extant on small scales may suffice to produce clusters with acceptable Faraday rotation measures, we argue that it seems possible for cluster magnetic fields to be entirely of primordial origin.     

Vibrational multilevel quantum coherence due to anharmonic couplings in intermolecular hydrogen bonds

Femtosecond three-pulse photon-echo studies of acetic acid dimers in solution reveal multilevel coherence of O-H stretching excitations caused by the anharmonic coupling between the high-frequency stretching and low-frequency hydrogen-bond motions. We demonstrate for the first time that such multilevel coherence determines the nonexponential decay of the macroscopic O-H stretching polarization, whereas spectral diffusion processes play a minor role. The dephasing time of individual vibrational transitions contributing to the overall polarization is approximately 200 fs.     

ChipCheck--a program predicting total hybridization equilibria for DNA binding to small oligonucleotide microarrays

Presented here is the program ChipCheck that allows the computation of total hybridization equilibria for hybridization experiments involving small oligonucleotide arrays. The calculation requires the free energies of binding for all pairs of probes and targets as well as total strand concentrations and probe molecule numbers. ChipCheck has been tested computationally on microarrays with up to 100 spots and 42 target strands (4200 binding equilibria). It arrives at solutions through iterations employing the multidimensional Newton method. While currently running in simulation mode only, an extension of the approach to the exhaustive analysis of chip results is being outlined and may be implemented in the future. The output displays the extent of correct and cross hybridization both graphically and numerically. In principle, calculating total hybridization equilibria allows for eliminating noise from DNA chip results and thus an improvement in sensitivity and accuracy.     

Biologically active metabolites from fungi, 17. 8-alpha-acetoxyverrol,a new member of the trichothecene sesquiterpenes

8-alpha-Acetoxyverrol (4), the first open chain example of the trichothecenes with oxygenation at C-8, was isolated from cultures of Aphanocladium spectabile. The compound doses the biosynthetic gap to the macrocyclic verrucarins.