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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio molecular orbital studies of sigmatropic rearrangements (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 767-777 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio molecular-orbital theory with the STO-3G and 4-31 G basis sets has been used to study the 1,3-sigmatropic hydrogen rearrangements: propene→propene, formic acid→formic acid, and vinyl alcohol→acetaldehyde, and the1,5-shifts:1,3-pentadiene→ 1,3-pentadiene and β-hydroxyacrolein→ β-hydroxyacrolein. Transition states have been determined using gradient procedures. Improved descriptions of the energies of the reactions have been obtained using 3 × 3 configuration interaction. In accord with expectations based on orbital-symmetry considerations, the calculated barriers are considerably greater for 1,3- than for 1,5-shifts. The forbidden pathway for the degenerate 1,3-shift in propene is predicted to require less activation energy than the allowed pathway, a result that can be rationalized in terms of interactions with subjacent and superjacent orbitals.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140609
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio studies of 1,3-sigmatropic rearrangements: Effect of basis set and electron correlation (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 107-116 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio molecular-orbital theory has been used to study the 1,3-sigmatropic hydrogen rearrangements: propene → propene, formic acic → formic acid, and vinyl alcohol → acetaldehyde. Fully optimized structures of stable molecules and transition states have been determined using gradient procedures and the 4-31G basis set. Improved energies have been obtained using a variety of techniques with basis sets up to the size of double-ζ plus polarization (DZP) and electron correlation up to the CEPA/DZP level. Although both polarization functions and electron correlation lead to a lowering of the calculated barriers, the values remain substantial for all three rearrangements.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180117
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  • 3
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    Cholera dynamics and El Nino-Southern Oscillation (2000)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2000-09-08
    Description: Analysis of a monthly 18-year cholera time series from Bangladesh shows that the temporal variability of cholera exhibits an interannual component at the dominant frequency of El Nino-Southern Oscillation (ENSO). Results from nonlinear time series analysis support a role for both ENSO and previous disease levels in the dynamics of cholera. Cholera patterns are linked to the previously described changes in the atmospheric circulation of south Asia and, consistent with these changes, to regional temperature anomalies.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Pascual, M -- Rodo, X -- Ellner, S P -- Colwell, R -- Bouma, M J -- New York, N.Y. -- Science. 2000 Sep 8;289(5485):1766-9.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Center of Marine Biotechnology, University of Maryland Biotechnology Institute, 701 East Pratt Street, Suite 236, Columbus Center, Baltimore, MD 21202, USA. mercedes@pampero.umbi.umd.edu〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/10976073" target="_blank"〉PubMed〈/a〉
    Keywords: Bangladesh/epidemiology ; Cholera/*epidemiology/transmission ; *Climate ; Endemic Diseases ; Forecasting ; Humans ; Incidence ; *Models, Statistical ; Neural Networks (Computer) ; Nonlinear Dynamics ; Seasons ; Statistics, Nonparametric ; Temperature ; Weather
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 4
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    Altitudinal changes in malaria incidence in highlands of Ethiopia and Colombia (2014)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2014-03-08
    Description: The impact of global warming on insect-borne diseases and on highland malaria in particular remains controversial. Temperature is known to influence transmission intensity through its effects on the population growth of the mosquito vector and on pathogen development within the vector. Spatiotemporal data at a regional scale in highlands of Colombia and Ethiopia supplied an opportunity to examine how the spatial distribution of the disease changes with the interannual variability of temperature. We provide evidence for an increase in the altitude of malaria distribution in warmer years, which implies that climate change will, without mitigation, result in an increase of the malaria burden in the densely populated highlands of Africa and South America.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Siraj, A S -- Santos-Vega, M -- Bouma, M J -- Yadeta, D -- Ruiz Carrascal, D -- Pascual, M -- Howard Hughes Medical Institute/ -- New York, N.Y. -- Science. 2014 Mar 7;343(6175):1154-8. doi: 10.1126/science.1244325.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Geography and the Environment, University of Denver, 235 Boettcher West, 2050 East Iliff Avenue Denver, CO 80208-0710, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/24604201" target="_blank"〉PubMed〈/a〉
    Keywords: *Altitude ; Colombia/epidemiology ; Ethiopia/epidemiology ; Global Warming ; Humans ; Incidence ; Malaria, Falciparum/*epidemiology ; *Plasmodium falciparum ; Population Density ; Seasons
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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