Geometry of equilibrium configurations in the Ising model

We derive microscopically precise identities for the geometry of small clusters in the equilibrium states of the two-dimensional Ising model with emphasis on near-critical phenomena.     

Synthesis of difluoromethylthio imidazole from methylthio imidazole

Demethylation of methylthio imidazole 1 via a Pummerer rearrangement onto the corresponding sulfoxide 2 afforded imidazole thiol 4 which was then difluoromethylated with the sodium chlorodifluoroacetate/NaI system in 71% overall yield.     

Styrene cis—trans photoisomerisation treated through a Heisenberg non-empirical hamiltonian

Using a recently proposed non-empirical Heisenberg hamiltonian, the ground and excited covalent surfaces of the styrene molecule are calculated as functions of the external double-bond twisting angle θ, including full bond-length optimisation. The lowest excited singlet surface exhibits a barrier at 0 ?~ 45° resulting from a weakly avoided crossing of two neutral diabatic surfaces. The isomerisation should proceed from the twisted funnel. This model and the calculated transition energies are in good agreement with experiment.     

Statistical inference and quantum mechanical measurement

We analyze the quantum mechanical measuring process from the standpoint of information theory. Statistical inference is used in order to define the most likely state of the measured system that is compatible with the readings of the measuring instrument and the a priori information about the correlations between the system and the instrument. This approach has the advantage that no reference to the time evolution of the combined system need be made. It must, however, be emphasized that the result is to be interpreted as the statistically inferred state of the original system rather than the state of the system after measurement. The phenomenon of “reduction of states” appears in this light as a consequence of incomplete information rather than the physical interaction between measured system and measuring instrument.     

CI calculations concerning the styrene cis-trans photoisomerization

Using minimal basis sets, the ionic and diradical excited states of the twisted styrene molecule have been calculated through extended CI, after appropriate SCF procedures. The lowest excited state is a diradical, and the photoisomerization should not involve the ionic state.     

Magnetically responsive carboxylated magnetite-polydipyrrole/polydicarbazole nanocomposites of core-shell morphology. Preparation, characterization, and use in DNA hybridization

Novel bis-heterocyclic mono- and dicarboxylated dipyrrole and dicarbazole monomers have been synthesized in a modular manner. Their oxidative polymerization around magnetite nanosized particles has been investigated and optimized toward new magnetic magnetite-polydipyrrole/polydicarbazole nanocomposites (NCs) of a core-shell morphology. These NCs were thoroughly characterized by FT-IR, TGA (Thermal Gravimetric Analysis), low- and high-resolution TEM/HR-TEM microscopies, and M?ssbauer spectroscopy along with magnetization studies. Exploiting the versatile COOH chemistry (activation by water-soluble diimides) introduced by the polymeric shell, DNA hybridization experiments have been conducted onto NC surfaces using an efficient blue-colored HRP-based enzymatic screening biological system. Highly parallel NC-supported DNA hybridization experimentations revealed that these NCs presented an interesting potential for DNA-based diagnostic applications.