3-D-Struktur von DNase I bei 2,0 ? Aufl?sung

Ohne Zusammenfassung

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3-D-structure of DNase I at 2.0 Å resolution

     

Electronic structure study of hydrogen-bonded water clusters and linear-chain ice crystal using a modified mndo

A revised version of MNDO is employed particularly for the treatment of hydrogen-bonded water clusters and linear-chain ice. The computed results of the average hydrogen-bond energies and the first ionization energies for large water clusters and ice are found to correlate well with observation. In addition, using the tight-binding crystal orbital method of LCAO, the band structure of the linear-chain ice is reported.     

〈331〉晶向ZnTe单晶的太赫兹辐射-探测性能理论研究

根据光整流效应辐射太赫兹理论,计算了〈331〉晶向ZnTe单晶的太赫兹辐射性能.通过与〈110〉、〈111〉晶向对比,当晶体方位角为0°或180°时,利用〈331〉晶向ZnTe单晶辐射太赫兹信号可以与〈111〉晶向相当,强于〈110〉晶向.利用电光取样原理,计算了〈331〉晶向ZnTe单晶的太赫兹探测性能,通过理论计算为〈331〉晶向ZnTe 晶体有效辐射太赫兹波提供理论依据.     

ON ALGEBRAIC VOLUME DENSITY PROPERTY

A smooth affine algebraic variety X equipped with an algebraic volume form ω has the algebraic volume density property (AVDP) if the Lie algebra generated by complete algebraic vector fields of ω-divergence zero coincides with the space of all algebraic vector fields of ω-divergence zero. We develop an effective criterion of verifying whether a given X has AVDP. As an application of this method we establish AVDP for any homogeneous space X = G/R that admits a G-invariant algebraic volume form where G is a linear algebraic group and R is a closed reductive subgroup of G.     

β-Eucryptite by a Sol-Gel Route

-Eucryptite solid solution (LAS) Li2O : Al 2O3 : 3SiO2(113) was prepared via a sol-gel route. Complex solutions of lithium or aluminum salts in ethanol/water mixtures were catalysed by inorganic acids (catalyst/alkoxide ratio 0.1). Different ratios of H2SO4 catalyst were also used.TGA showed that the maximum % yield of LAS 113 occurred using H2SO4 catalyst. Above 400°C exothermic peaks occurred in DSC followed by the glass transition. XRD and IR showed a high crystallinity of -eucryptite solid solution using all acids at the 0.1 ratio with the highest crystallinity for the 0.05 H2SO4 ratio. SEM revealed similar grain sizes in spite of higher acid concentrations. XRD data indicated a change to a tetragonal modification with higher catalyst ratio.     

MNDO calculations of molecular electric polarizabilities,hyperpolarizabilities, and nonlinear optical coefficients

Molecular electric polarizabilities, hyperpolarizabilities, and nonlinear optical coefficients have been calculated by the MNDO SCF MO method with reasonably satisfactory results.     

A method for the determination of the viscoelastic relaxation function of reactive materials

Modern insensitive high explosives HE are heterogeneous materials consisting of a mixture of explosive grains within a polymeric binder matrix [1]. The mechanical material behaviour is strongly determined by this heterogeneous structure. The stiffness and strength comes mainly from the explosive grains whereas the softer polymeric binder is responsible for the viscoelastic behaviour. Depending on the mechanical loading regime different mechanisms are present and must be taken into account for the material modelling.     

Axial and radial ion movement in the plasma of an ion laser

This paper presents a theory of ion movement in the plasma of a cw ion laser considering all ions in a cross-section of the discharge tube collectively. Results are given for an experimental study of the profile of the spontaneous emission of the ArII-4880 Å line under optimal lasing conditions up to the region of output power saturation. A comparison of calculated and experimental results with respect to line shape, line width or temperature, and line shift shows satisfactory agreement.     

Phase separation of polymer-dispersed liquid crystals on a chemically patterned substrate

The surface-induced structure formation of polymer-dispersed liquid crystals (PDLCs) on a chemically patterned substrate was studied for the first time. The patterns on the substrate were successfully transferred to the PDLC film, resulting in alternating LC-rich and polymer-rich phases. This simple approach offers a new means of organizing micrometer-sized LC domains into well-ordered structures in a polymer matrix of PDLCs.