Ab-Initio Calculation of the Metal-Insulator Transition in Sodium rings and chains and in mixed Sodium-Lithium systems

We study how the Mott metal-insulator transition (MIT) is influenced when we deal with electrons with different angular momenta. For lithium we found an essential effect when we include $p$-orbitals in the description of the Hilbert space. We apply quantum-chemical methods to sodium rings and chains in order to investigate the analogue of a MIT, and how it is influenced by periodic and open boundaries. By changing the interatomic distance we analyse the character of the many-body wavefunction and the charge gap. In the second part we mimic a behaviour found in the ionic Hubbard model, where a transition from a band to a Mott insulator occurs. For that purpose we perform calculations for mixed sodium-lithium rings. In addition, we examine the question of bond alternation for the pure sodium system and the mixed sodium-lithium system, in order to determine under which conditions a Peierls distortion occurs.Comment: 8 pages, 7 figures, accepted Eur. J. Phys.

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Free for authors, free for readers, free from publisher, free formatting and free opinion: This is Free Neuropatholog

The cytochrome ba3 oxidase from Thermus thermophilus does not generate a tryptophan radical during turnover: Implications for the mechanism of proton pumping

AbstractOxygen reduction by cytochrome ba3 oxidase from Thermus thermophilus was studied by stopped-flow and microsecond freeze-hyperquenching analyzed with UV-Vis and EPR spectroscopy. In the initial phase, the low-spin heme b560 is rapidly and almost completely oxidized (kobs>33,000s−1) whereas CuA remains nearly fully reduced. The internal equilibrium between CuA and heme b560 with forward and reverse rate constants of 4621s−1 and 3466s−1, respectively, indicates a ~7.5mV lower midpoint potential for CuA compared to heme b560. The formation of the oxidized enzyme is relatively slow (693s−1). In contrast to the Paracoccus denitrificans cytochrome aa3 oxidase, where in the last phase of the oxidative half cycle a radical from the strictly conserved Trp272 is formed, no radical is formed in the cytochrome ba3 oxidase. Mutation of the Trp229, the cytochrome ba3 oxidase homologue to the Trp272, did not abolish the activity, again in contrast to the Paracoccus cytochrome aa3 oxidase. Differences in the proton pumping mechanisms of Type A and Type B oxidases are discussed in view of the proposed role of the strictly conserved tryptophan residue in the mechanism of redox-linked proton pumping in Type A oxidases. In spite of the differences between the Type A and Type B oxidases, we conclude that protonation of the proton-loading site constitutes the major rate-limiting step in both catalytic cycles

Matrix gla protein (MGP): an overexpressed and migration-promoting mesenchymal component in glioblastoma

<p>Abstract</p> <p>Background</p> <p>Recent studies have demonstrated that a molecular subtype of glioblastoma is characterized by overexpression of extracellular matrix (ECM)/mesenchymal components and shorter survival. Specifically, gene expression profiling studies revealed that matrix gla protein (MGP), whose function has traditionally been linked to inhibition of calcification of arteries and cartilage, is overexpressed in glioblastomas and associated with worse outcome.</p> <p>Methods</p> <p>In order to analyze the role of MGP in glioblastomas, we performed expression, migration and proliferation studies.</p> <p>Results</p> <p>Real-time PCR and ELISA assays confirmed overexpression of MGP in glioblastoma biopsy specimens and cell lines at mRNA and protein levels as compared to normal brain tissue. Immunohistochemistry verified positivity of glial tumor cells for MGP. RNAi-mediated knockdown of MGP in three glioma cell lines (U343MG, U373MG, H4) led to marked reduction of migration, as demonstrated by wound healing and transwell assays, while no effect on proliferation was seen.</p> <p>Conclusion</p> <p>Our data suggest that upregulation of MGP (and possibly other ECM-related components as well) results in unfavorable prognosis via increased migration.</p

Correlation calculations for the reconstruction of the Si (100) surface

Ab initio multi-reference configuration interaction calculations are performed for the Si(100) surface using a cluster approach. The convergence with respect to the cluster size is checked and the final results are taken from a $Si_{32} H_{28}$ cluster which models two dimers and six bulk layers. We find for the ideal as well as for the p($1\times 2$) reconstruction a singlet ground state consisting of several configurations. The energy gain due to forming the symmetric dimer in the p($1\times 2$) structure is 1.75 eV, the bond length of the dimer is 2.35 \AA which is very close to the bulk value. In contradiction to the LDA results and in agreement with previous correlation calculations we do not find an asymmetric p($1\times 2$) structure.Comment: 6 pages, Revtex, 3 postscript figures, to appear in Surf. S

On the ground state of solids with strong electron correlations

We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of the energy. The present approach generalizes previous work designed for weakly correlated electronic systems.Comment: 17 pages, Latex(revtex

Геофизические особенности Верхнеюрского разреза месторождений углеводородов Томской области

Использованы петрофизические уравнения и данные геофизических исследований скважин месторождений углеводородов Томской области. Выявлены петрофизические типы коллекторов горизонта Ю1 и геофизические особенности пород баженовской свиты в разрезах с разным типом коллекторов