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Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer distance decreas ...
A first-principle molecular dynamics study on liquid GeSe2 yields structural properties in good agreement with detailed neutron scattering data. The short range order is accurately described by a variety of bonding configurations, in which regular tetrahed ...
Very recently, highly efficient biomimetic models of the mononuclear copper enzyme galactose oxidase were synthesized which are able to reproduce the structural, spectroscopic, and functional properties of the native system exceptionally well. We have char ...
The reflectivity of TmS single crystals has been measured between 3 meV and 12 eV at room temperature and at 6 K, Besides 3p(6)-5d interband transitions a plasma edge due to free carriers is observed. In the middle infrared (near 50 meV) two sharp lines ar ...
We report a first-principle study of the E(1) defect in alpha-quartz and of the analogous E'(gamma) defect in amorphous SiO2. Our calculation supports the attribution of both these defects to a positively charged oxygen vacancy. The ground-state configurat ...
The Falicov-Kimball model is a lattice model of itinerant spinless fermions ("electrons") interacting by an on-site potential with classical particles ("ions"). We continue the investigations of the crystalline ground states that appear for various filling ...
The noble gas krypton is shown to bind to crystallized proteins in a similar way to xenon [Schiltz, Prange & Fourme (1994). J. Appl. Cryst. 27, 950-960]. Preliminary tests show that the major krypton binding sites are essentially identical to those of xeno ...
This contribution describes the results of impurity seeding experiments using neon gas injection into the private fl zone of an ohmically heated TCV single null lower, deuterium fuelled, open divertor configuration. In these first experiments, neon has bee ...
The most efficient way to enhance plutonium consumption in light water reactors is to eliminate the production of plutonium all together. This requirement leads to fuel concepts in which the uranium is replaced by an inert matrix. At PSI, studies have focu ...
(Z)-(3,3-dimethylbicyclo[2.2.1]hept-2-ylidene)methyllithium can be readily generated by treatment of (Z)-3-bromomethylene-2,2-dimethylbicyclo[2.2.1]heptane with Me3CLi. At -75 Deg, the organometallic intermediate is configurationally stable and reacts with ...