Universitat de Barcelona
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The Hartman effect is analyzed in both the position and momentum representations of the problem. The importance of Wigner tunneling and deep tunneling is singled out. It is shown quantitatively how the barrier acts as a ...
The electronic structure of the wurtzite-type phase of aluminum nitride has been investigated by means of periodic ab initio Hartree-Fock calculations. The binding energy, lattice parameters (a,c), and the internal coordinate ...
Thermal analysis, powder diffraction, and Raman scattering as a function of the temperature were carried out on K2BeF4. Moreover, the crystal structure was determined at 293 K from powder diffraction. The compound shows a ...
The synthesis and structural characterization at room temperature and 130 K of the organic charge-transfer salt bis(thiodimethylene)-tetrathiafulvalene tetracyanoquinodimethane (BTDMTTF-TNCQ) is reported. X-ray diffuse ...
Few examples of magnetic systems displaying a transition to pure dipolar magnetic order are known to date. As was recently shown, within the newly discovered class of single-molecule magnets, quite attractive examples of ...
The performance of density-functional theory to solve the exact, nonrelativistic, many-electron problem for magnetic systems has been explored in a new implementation imposing space and spin symmetry constraints, as in ab ...
The electronic structures of the skutterudite-type phosphides CoP3 and NiP3 have been investigated by means of first-principles linear muffin-tin orbital–atomic sphere approximation band-structure calculations. The ...
A theoretical density-functional study has been carried out to analyze the exchange coupling in the chains of CuGeO3 using discrete models. The results show a good agreement with the experimental exchange coupling constant ...
We investigate the effects of stirring on the kinetics of the A + B → 0 reaction under stoichiometrical conditions in 2D. We consider both a steady eddy-lattice flow and a random flow mimicking turbulence. In both ...
We report the first example of a transition to long-range magnetic order in a purely dipolarly interacting molecular magnet. For the magnetic cluster compound Mn6O4Br4(Et2dbm)6, the anisotropy experienced by the total spin ...
Can magnetic interactions between single-molecule magnets (SMMs) in a crystal establish long-range magnetic order at low temperatures deep in the quantum regime, where the only electron spin fluctuations are due to incoherent ...
Propagation of localized orientational waves, as imaged by Brewster angle microscopy, is induced by low intensity linearly polarized light inside axisymmetric smectic-C confined domains in a photosensitive molecular thin ...
The centrifugal liquid membrane (CLM) cell has been utilized for chiroptical studies of liquid-liquid interfaces with a conventional circular dichroism (CD) spectropolarimeter. These studies required the characterization ...
Since the serendipitous discovery of ferrocene by Pauson and Kealy in 1951, it has become one of the most important structures in Organic Chemistry. Lately, kinetic resolution has emerged as a useful tool for the synthesis ...
An overview of the synthesis and applications of chiral 2,3-epoxy alcohols containing unsaturated chains is presented. One of the fundamental synthetic routes to these compounds is Sharpless asymmetric epoxidation, which ...
The magnetic structure of the [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4·2.5 H2Ocrystal - using fractional coordinates determined at room-temperature ¿ has beenanalysed in detail. This analysis has been carried out by extending ...
Podeu consultar el llibre complet a: http://hdl.handle.net/2445/32392
Ler, a member of the H-NS protein family, is the master regulator of the LEE pathogenicity island in virulent Escherichia coli strains. Here, we determined the structure of a complex between the DNA-binding domain of Ler ...
The seven-year period studied here differs very little from the sixyear period described in the previous Report (1990-1995). Sustained growth was observed in almost all the indicators used to evaluate the resources invested ...
[eng] Coordination chemistry allows the synthesis of new molecules which show cooperative magnetic phenomena, behaving like magnets. Two main ways of synthesizing these systems have been developed: a) low-dimensional ...
