Correct quantum chemistry in a minimal basis from effective Hamiltonians

We describe how to create ab-initio effective Hamiltonians that qualitatively describe correct chemistry even when used with a minimal basis. The Hamiltonians are obtained by folding correlation down from a large parent basis into a small, or minimal, target basis, using the machinery of canonical transformations. We demonstrate the quality of these effective Hamiltonians to correctly capture a wide range of excited states in water, nitrogen, and ethylene, and to describe ground and excited state bond-breaking in nitrogen and the chromium dimer, all in small or minimal basis sets

Results of the Triennial Monitoring over the Ship’s Ballast Water at the Ports of the Rostov-Region

Demonstrated are the results of microbiological monitoring over the ship’s ballast water at the sea ports of the Rostov region. Analyzed for the presence of Vibrio cholerae are the samples of the ship’s ballast water collected within the period of May-September 2010-2012, a total of 179 samples collected from 127 ships. Among 30 V. cholerae non O1/ non O139 strains isolated in 2010-2011 only 13 have been identified serologically. Application of MALDI-TOF mass spectrometry in 2012 has enhanced informational capacity of the investigations. It has expanded the range and increased the frequency of bacteriological findings. The detection of vibrios implies possibility of V. cholerae importation into the aquatic area of Azov Sea

The introduction of modern educational technologies of discipline «Life safety, emergency medicine»

One of the most acute problems of the Russian higher education system is the real transition from the «knowledge» to the practice-oriented approach. The solution to this problem affects not only the content, but also the technological aspects of the educational process. Among the latter, the technologies of formation of students‘ competences are especially important. For realization of cognitive and educational activity of students in educational process the modern educational technologies giving the chance to improve quality of education are used, more effectively to use classroom time.Одной из острейших проблем системы российского высшего образования является переход парадигмы от «знаниевого» к практико-ориентированному. Решение этой проблемы затрагивает не только содержательные, но и технологические аспекты образовательного процесса. Среди последних особенно важны технологии формирования компетенций обучающихся. Для реализации познавательной и учебной активности студентов используются современные образовательные технологии, позволяющие повышать качество образования, более эффективно использовать аудиторное время

Evidence for Involvement of Th17 Type Responses in Post Kala Azar Dermal Leishmaniasis (PKDL)

Post kala azar dermal leishamniasis (PKDL), an unusual dermatosis, develops in 5–15% of apparently cured visceral leishmaniasis cases in India and in about 60% of cases in Sudan. PKDL cases assume importance since they constitute an important human reservoir for the parasite. Host immunological responses, considered as major factors in PKDL development, are poorly understood. Limited studies have been performed to explore the host immune responses and that too, restricted to a few immune parameters. The present study employed cDNA array technique that identified various host immuno-determinants including cytokines, chemokines, apoptotic and signaling molecules which were not reported previously in PKDL. In addition, we showed for the first time that Th17 responses are present during L. donovani infection in PKDL which possibly contributes significantly to disease pathogenesis by inducing TNF-α and nitric oxide production. Our findings lead to improved understanding of the host parasite interaction in terms of immune responses and pathology in tissue lesions of PKDL

Structure, Energy, and Vibrational Frequencies of Oxygen Allotropes On (n ≤ 6) in the Covalently Bound and van der Waals Forms: Ab Initio Study at the CCSD(T) Level

Recent experiments on the UV and electron beam irradiation of solid O2 reveals a series of IR features near the valence antisymmetric vibration band of O3 which are frequently interpreted as the formation of unusual On allotropes in the forms of weak complexes or covalently bound molecules. In order to elucidate the question of the nature of the irradiation products, the structure, relative energies, and vibrational frequencies of various forms of On (n = 1−6) in the singlet, triplet, and, in some cases, quintet states were studied using the CCSD(T) method up to the CCSD(T,full)/cc-pCVTZ and CCSD(T,FC)/aug-cc-pVTZ levels. The results of calculations demonstrate the existence of stable highly symmetric structures O4(D3h), O4 (D2d), and O6 (D3d) as well as the intermolecular complexes O2·O2, O2·O3, and O3·O3 in different conformations. The calculations show that the local minimum corresponding to the O3···O complex is quite shallow and cannot explain the ν3 band features close to 1040 cm−1, as was proposed previously. For the ozone dimer, a new conformer was found which is more stable than the structure known to date. The effect of the ozone dimer on the registered IR spectra is discussed