A LEED determination of the structures of Ru(001) and of CORu(001)−√3 × √3 R30°

The structures of Ru(001) and of the √3 × √3 R30° overlayer of CO on Ru(001) have been determined by LEED I–V measurements and comparison to calculations. Special attention was paid to accurate angular alignment, selection of a well-ordered portion of the surface, and avoidance of beam-induced changes of the CO layer. Five orders of reflexes over a range of 300 eV each were used for the clean surface and 7 orders over 200 eV each for the CO superstructure. For the clean surface, a slight contraction of the first layer spacing (by 2%) was found which gave r-factors of 0.04 (Zanazzi-Jona) and 0.16 (Pendry) for 5 non-degenerate beams. For the CO structure the most probable geometry is the on-top site with spacings $\text{d(}\text{RuC}\text{) = 2.0 ± 0.1}\text{A}\text{?}\text{and}\text{d(}\text{CO}\text{) = 1.10 ± 0.1}\text{A}\text{?}\text{(r}{}_{\mathrm{<mtext>ZJ</mtext>}}\text{= 0.21; r}{}_{\mathrm{<mtext>P</mtext>}}\text{= 0.51)}$. The two threefold hollow and the bridge sites can be clearly excluded.     

Linear polyethylene in a glassy phase: The value of the glass-transition temperature

Raman spectroscopy, x-ray diffraction, and thermal analysis are used to investigate the structure of linear high-density polyethylene rapidly quenched from the melt to cryogenic temperatures. All the results point to the production of a glassy phase which crystallizes when heated above 170 K.     

Activation volume of microscopic processes in amorphous Pd77.5Cu6.0Si16.5 due to stress and temperature

Creep/recovery measurements of amorphous PdCuSi ribbons have been performed. From these data we calculated the activation volume of relaxation processes in the temperature range from the glass transition temperature (Tg) to crystallization. The results indicate a correlation between applied stress and the activation volume of clusters in temperature regime close to Tg. With these results it is possible to compare molecular dynamic simulations for microscopic loss processes in metallic glasses with experimental values for mobile clusters.     

Ultrasensitive detection of DNA by the PCR-Induced generation of DNAzymes: the DNAzyme primer approach

The ultrasensitive detection of DNA is achieved by PCR-induced evolution of a DNAzyme.     

Bayesian estimation of incompletely observed diffusions

We present a general framework for Bayesian estimation of incompletely observed multivariate diffusion processes. Observations are assumed to be discrete in time, noisy and incomplete. We assume the drift and diffusion coefficient depend on an unknown parameter. A data-augmentation algorithm for drawing from the posterior distribution is presented which is based on simulating diffusion bridges conditional on a noisy incomplete observation at an intermediate time. The dynamics of such filtered bridges are derived and it is shown how these can be simulated using a generalised version of the guided proposals introduced in Schauer, Van der Meulen and Van Zanten (2017, Bernoulli 23(4A)).     

Enantioselective synthesis of ferrocenyl nucleoside analogues with apoptosis-inducing activity

[reaction: see text] As a contribution to bioorganometallic chemistry, an enantioselective synthesis of novel carbocyclic nucleoside analogues with a ferroceno-cyclopentene backbone was developed. Diastereoselective cuprate 1,4-addition or Mukaiyama-Michael addition to a planar-chiral enoate (ethyl (E)-2-[2-methoxycarbonyl-ferrocenyl]-acrylate) allowed for the introduction of different side chains (RCH(2)). Other important steps include a Dieckmann cyclization and the attachment of the nucleobase (NB) in an iron-assisted S(N)1 reaction. Some of the target compounds were shown to exhibit significant apoptosis-inducing activity (LD(50) = 10-20 microM) against tumor cells.     

Force-field dependence of the conformational properties of α,ω-dimethoxypolyethylene glycol

A molecular dynamics (MD) study of α,ω-dimethoxypolyethylene glycol has been carried out under various conditions with respect to solvent composition, ionic strength, chain length, force field and temperature. A previous MD study on a 15-mer of polyethyleneglycol (PEG) suggested a helical equilibrium structure that was stabilised by hydrogen bonding and bridging water molecules. Experiments show that PEG is highly soluble in water, and indicate that clustering is not favoured. In the present study using different force fields, the GROMOS force fields 45A3 and 53A6, a variation on the latter 53A6_OE, and a force field by Smith et al. produced different results. For the GROMOS force fields 45A3 and 53A6 no helical structure was found, but formation of more or less compact random coils in aqueous solution due to hydrophobic interactions was observed. For the other two force fields used, α,ω-dimethoxypolyethylene glycol stayed flexible and more or less elongated in aqueous solution, more in agreement with experimental observations and the previous MD study.     

Convergence of subdiagonal Padé approximations of C 0-semigroups

Let ${(r_{n})_{n \in \mathbb{N}}}$ be the sequence of subdiagonal Padé approximations of the exponential function. We prove that for ?A the generator of a uniformly bounded C ₀-semigroup T on a Banach space X, the sequence ${(r_{n}(-t A))_{n \in \mathbb{N}}}$ converges strongly to T(t) on D(A ^α ) for ${\alpha>\frac{1}{2}}$ . Local uniform convergence in t and explicit convergence rates in n are established. For specific classes of semigroups, such as bounded analytic or exponentially γ -stable ones, stronger estimates are proved. Finally, applications to the inversion of the vector-valued Laplace transform are given.