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.     

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.     

Wavelet bases in

Some years ago, compactly supported divergence-free wavelets were constructed which also gave rise to a stable (biorthogonal) wavelet splitting of . These bases have successfully been used both in the analysis and numerical treatment of the Stokes and Navier-Stokes equations. In this paper, we construct stable wavelet bases for the stream function spaces . Moreover, -free vector wavelets are constructed and analysed. The relationship between and are expressed in terms of these wavelets. We obtain discrete (orthogonal) Hodge decompositions.

Our construction works independently of the space dimension, but in terms of general assumptions on the underlying wavelet systems in that are used as building blocks. We give concrete examples of such bases for tensor product and certain more general domains . As an application, we obtain wavelet multilevel preconditioners in and .

     

A physical model of laser-assisted blocking of blood flow: II. Pulse modulation of radiation

A method for the calculation of blocking of blood flow upon treatment of vessel pathologies by laser irradiation at a wavelength of 530 nm are considered. The model is based on the assumption that blood-vessel occlusion is a consequence of preceding photothermal coagulation of internal layers of the vessel wall. The irradiation regimes are determined that provide homogeneous and highly efficient coagulation of the vessel wall under irradiation of tissues by series of short radiation pulses.