Magnetic Flux Lines in Complex Geometry Type-II Superconductors Studied by the Time Dependent Ginzburg-Landau Equation

The time-dependent Ginzburg-Landau equation is solved numerically for type-II superconductors of complex geometry using the finite element method. The geometry has a marked influence on the magnetic vortex distribution and the vortex dynamics. We have observed generation of giant vortices at boundary defects, suppressing the superconducting state far into the superconductor.     

The combination of living radical polymerization and click chemistry for the synthesis of advanced macromolecular architectures

Since its introduction, click chemistry has received a considerable amount of interest. In this contribution, the term click chemistry and the reactions that fall under this term are briefly explained. The main focus of this review is on the application of click chemistry in conjunction with living radical polymerization for the synthesis of advanced macromolecular architectures. Therefore the most powerful living radical polymerization (LRP) techniques are discussed and an overview of click chemistry in the different synthetic schemes is given. A large number of examples are shown that include the synthesis of block copolymers, star-shaped polymers, surface modified particles, and polymer-protein conjugates. The enormous potential of LRP/click chemistry is probably best exemplified by the synthesis of different miktoarm star copolymers, to which a separate section is dedicated.     

Atomic interactions in the p-type clathrate I Ba8Au5.3Ge40.7

Single crystals of Ba(8)Au(5.3)Ge(40.7) [space group Pm(3)n (No. 223), a = 10.79891(8) ?] were prepared by a Bridgman technique. The crystal structure refinement based on single-crystal X-ray diffraction data does not reveal any vacancies in the Au/Ge framework or in the cages. In addition to the ionic bonding between Ba and the anionic framework, a direct interaction between Ba and Au atoms was identified in Ba(8)Au(5.3)Ge(40.7) by applying the electron localizability indicator. As expected by the chemical-bonding picture, Ba(8)Au(5.3)Ge(40.7) is a diamagnet and shows p-type electrical conductivity with a hole carrier concentration of 7.14 × 10(19) cm(-3) at 300 K and very low lattice thermal conductivity of ≈0.6 W m(-1) K(-1) at 500 K. The thermoelectric figure of merit ZT of single crystals of Ba(8)Au(5.3)Ge(40.7) attains 0.3 at 511 K and reaches 0.9 at 680 K in a polycrystalline sample of closely similar composition. This opens up an opportunity for tuning of the thermoelectric properties of materials in the Ba-Au-Ge clathrate system by changing the chemical composition.     

Coherent control of indirect photofragmentation in the weak-field limit: control of transient fragment distributions

We demonstrate theoretically that laser-induced coherent quantum interference control of asymptotic states of dissociating molecules is possible--even in the (one-photon) weak-field limit starting from a single vibrational eigenstate--when resonances are in play. This is illustrated for the NaI molecule, where it is shown that the probability of observing atomic fragments as well as the distribution of their relative momenta can be changed by a phase modulated pulse with a fixed bandwidth. This type of control is restricted to finite times during the indirect fragmentation.     

5-(Indol-2-yl)pyrazolo[3,4-b]pyridines as a New Family of TASK-3 Channel Blockers: A Pharmacophore-Based Regioselective Synthesis

TASK channels belong to the two-pore-domain potassium (K_2P) channels subfamily. These channels modulate cellular excitability, input resistance, and response to synaptic stimulation. TASK-channel inhibition led to membrane depolarization. TASK-3 is expressed in different cancer cell types and neurons. Thus, the discovery of novel TASK-3 inhibitors makes these bioactive compounds very appealing to explore new cancer and neurological therapies. TASK-3 channel blockers are very limited to date, and only a few heterofused compounds have been reported in the literature. In this article, we combined a pharmacophore hypothesis with molecular docking to address for the first time the rational design, synthesis, and evaluation of 5-(indol-2-yl)pyrazolo[3,4-b]pyridines as a novel family of human TASK-3 channel blockers. Representative compounds of the synthesized library were assessed against TASK-3 using Fluorometric imaging plate reader—Membrane Potential assay (FMP). Inhibitory properties were validated using two-electrode voltage-clamp (TEVC) methods. We identified one active hit compound (MM-3b) with our systematic pipeline, exhibiting an IC₅₀ ≈ 30 μM. Molecular docking models suggest that compound MM-3b binds to TASK-3 at the bottom of the selectivity filter in the central cavity, similar to other described TASK-3 blockers such as A1899 and PK-THPP. Our in silico and experimental studies provide a new tool to predict and design novel TASK-3 channel blockers.     

An effective force field for molecular dynamics simulations of dimethyl sulfone

A rigid five-site united atom model for dimethyl sulfone (DMSO₂) compatible with the GROMOS force field is parametrized and tested. The parameters were optimized with respect to experimental quantities such as liquid density, heat of vaporization, shear viscosity and excess free energy. Good agreement with pure component properties is achieved except for the static dielectric permittivity which is calculated too low. Together with the SPC model for water the new DMSO₂ model was used to study aqueous mixtures at low concentrations and compared to aqueous mixtures of DMSO. It is concluded that interaction parameters for sulfoxide oxygen are not directly transferable to sulfonyl oxygen.     

Modeling of material properties after ultrashort laser and XUV excitation

By means of first principles calculations, we studied the possibility of manipulating structural properties of different materials via excitation with intense femtosecond laser or extreme ultraviolet (XUV) pulses. For silicon and boron-nitride nanotubes, we performed ab initio molecular dynamics simulations using the code CHIVES, developed in our group, to describe their laser-induced structural dynamics. For both materials, we determined the damage thresholds. We also investigated the structural response of magnesium and copper to ultrashort XUV excitation. For this purpose, we performed frozen-phonon calculations based on all-electron density functional theory and allowed the possibility of core-hole excitation. We found that Cu undergoes bond hardening and Mg bond softening upon creation of core holes and hot electrons, where we defined the bond strength by the vibrational frequencies.     

Multivariate Discrete Distributions with a Product-Type Dependence

A discrete multivariate probability distribution for dependent random variables, which contains the Poisson and Geometric conditionals distributions as particular cases, is characterized by means of conditional expectations of arbitrary one-to-one functions. Independence of the random variables is also characterized in terms of these conditional expectations. For certain exchangeable and partially exchangeable random variables with a joint distribution of this form it is shown that maximum likelihood estimates coincide with the simple method of moments estimates, suggesting that these models offer a pragmatic way to analyze certain dependent data.