Über die Existenz eines singularitätenfreien Modells einer algebraischen Kurve

Ohne Zusammenfassung     

Uncatalyzed addition of alcohols and amines to the C=N bond of the monoimine from benzil and 2-aminopyridine

The monoimine easily formed bydirect condensation between benzil and 2-aminopyridine adds alcohols and amines to the imine bond without catalysis. A concerted mechanism is proposed.     

Complex grid computing

This article investigates the functional properties of complex networks used as grid computing systems. Complex networks following the Erdös-Rényi model and other models with a preferential attachment rule (with and without growth) or priority to the connection of isolated nodes are studied. Regular networks are also considered for comparison. The processing load of the parallel program executed on the grid is assigned to the nodes on demand, and the efficiency of the overall computation is quantified in terms of the parallel speedup. It is found that networks with preferential attachment allow lower computing efficiency than networks with uniform link attachment. At the same time, considering only node clusters of the same size, preferential attachment networks display better efficiencies. The regular networks, on the other hand, display a poor efficiency, due to their implied larger internode distances. A correlation is observed between the topological properties of the network, specially average cluster size, and their respective computing efficiency.     

Relative importance of hydrogen bonding and coordinating groups in modulating the zinc-water acidity

The presence of second-sphere -NH(2) groups in the proximity of a zinc(ii)-bound water molecule enhances its acidity by ca. 2 pK(a) units.     

The affinity of phosphates to zinc(II) complexes can be increased with hydrogen bond donors

Amino H-bond donors adjacent to a zinc(II) centre increase the affinity of phosphates to the zinc(II) centre.     

Study of the stabilization energies of halide-water clusters: an application of first-principles interaction potentials based on a polarizable and flexible model

The aim of this work is to compute the stabilization energy E(stab)(n) of [X(H(2)O)(n)](-) (X identical with F, Br, and I for n=1-60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of [X(H(2)O)(n)](-) clusters is defined as the difference between the vertical photodeachment energy of the cluster and the electron affinity of the isolated halide. On one hand, a study about the relation between cluster structure and the E(stab)(n) value, as well as the dependence of the latter with temperature is performed, on the other hand, a test on the reliability of our recently developed first-principles halide ion-water interaction potentials is carried out. Two different approximations were applied: (1) the Koopmans' theorem and (2) calculation of the difference between the interaction energy of [X(H(2)O)(n)](-) and [X(H(2)O)(n)] clusters using the same ab initio interaction potentials. The developed methodology allows for using the same interaction potentials in the case of the ionic and neutral clusters with the proviso that the charge of the halide anion was switched off in the latter. That is, no specific parametrization of the interaction potentials to fit the magnitude under study was done. The good agreement between our predicted E(stab)(n) and experimental data allows us to validate the first-principles interaction potentials developed elsewhere and used in this study, and supports the fact that this magnitude is mainly determined by electrostatic factors, which can be described by our interaction potentials. No relation between the value of E(stab)(n) and the structure of clusters has been found. The diversity of E(stab)(n) values found for different clusters with similar interaction energy indicates the need for statistical information to properly estimate the stabilization energy of the halide anions. The effect of temperature in the prediction of the E(stab)(n) is not significant as long as it was high enough to avoid cluster trapping into local equilibrium configurations which guarantees an appropriate sampling of the configurational space. Parallel tempering method was applied in particular cases to guarantee satisfactory sampling of clusters at low temperature.     

A natural-product-inspired photonic logic gate based on photoinduced electron-transfer-generated dual-channel fluorescence

[structure: see text] Modified 1-benzylisoquinoline N-oxides can operate as molecular logic gates. The combination of dual-channel fluorescence emissions and the preferred interaction for selected chemical inputs allows one to design multifunction and self-reprogrammable molecular logic gates.     

Binding Threshold for the Pauli–Fierz Operator

For the Pauli–Fierz operator with a short range potential we study the binding threshold ₁() as a function of the fine structure constant and show that it converges to the binding threshold for the Schrödinger operator in the limit 0.This work was supported in part by Fondecyt (Chile), Project #102-0844. Work partially supported by HPRN-CT-2002-00277, and the Volkswagen Stiftung through a cooperation grant.