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  • Computational Chemistry and Molecular Modeling  (4)
  • Atomic, Molecular and Optical Physics  (3)
  • Key wordsThermococcus peptonophilus  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Culturability and survival of an extreme thermophile isolated from deep-sea hydrothermal vents (1996)
    Springer
    Archives of microbiology 166 (1996), S. 64-67 
    Details
    ISSN: 1432-072X
    Keywords: Key wordsThermococcus peptonophilus ; Deep-sea ; Hydrothermal vents ; Survival ; Extreme thermophiles ; Culturability ; Active cells ; Mortality ; Dead cells
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The culturability of a strictly anaerobic, extremely thermophilic archaeon, Thermococcus peptonophilus (optimal growth temperature: 85° C), was studied during survival stages at various temperatures (98, 85, 70, and 4° C). Total cell number (determined by DAPI staining), active cells (rhodamine-stained cells), and culturable cells (using most-probable-number) were counted over time. The number of culturable cells decreased under each condition tested. The total number of cells significantly decreased only at temperatures close to the maximum for growth (98° C); at this temperature, the cells spontaneously lysed. Our results suggested that survival at 4° C in oxygenated waters might be a mechanism for the dispersion of extreme thermophiles in the ocean. In addition, we proved the existence of T. peptonophilus cells in several physiological states: culturable cells, active non-culturable cells, inactive non-culturable cells, and dead cells. Cell death was caused by cellular lysis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002030050356
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  • 2
    Electronic Resource
    Electronic Resource
    Pressure and temperature effects on growth and viability of the hyperthermophilic archaeon Thermococcus peptonophilus (1997)
    Springer
    Archives of microbiology 168 (1997), S. 1-7 
    Details
    ISSN: 1432-072X
    Keywords: Key wordsThermococcus peptonophilus ; Extreme thermophiles ; Large-scale cultivation ; Hydrostatic ; pressure ; Barophiles
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract We studied the effects of high temperatures and elevated hydrostatic pressures on the physiological behavior and viability of the extremely thermophilic deep-sea archaeon Thermococcus peptonophilus. Maximal growth rates were observed at 30 and 45 MPa although no significant increases in cell yields were detected. Growth at 60 MPa was slower. The optimal growth temperature shifted from 85° C at 30 MPa to 90–95° C at 45 MPa. Cell viability during the stationary phase was also enhanced under high pressure. A trend towards barophily at pressures greater than those encountered in situ at the sea floor was demonstrated at increasing growth temperatures. The viability of cells during starvation, at high temperature (90, 95° C), and at low temperature (10° C) was enhanced at 30 and 45 MPa as compared to atmospheric pressure. These results show that the extremely thermophilic archaeon T. peptonophilus is a barophile.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002030050462
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    The omega function for the lithium atom (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1705-1712 
    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: The omega model is reviewed in the case of a three-electron function and the omega function determined for the lithium atom ground state by using a procedure based on Brillouin' theorem. The resulting function is analyzed in terms of natural configurations, and the correlation coefficient determined as a function of the distance to the nucleus. It is found that the omega function is essentially equivalent to two configurations built up with the occupied NO' and that the model introduces mainly correlation at large distance. These results contrast with those obtained for the beryllium atom using the same model.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290604
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio study of the effect of CH ··· O hydrogen bonding on the exo/endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 493-499 
    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 calculations at the MP2/6-31G*//HF/3-21G* level have been carried out to study Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide. The CH ··· O electrostatic interaction detected in some of the transition structures located could be decisive in the control of the exo/endo stereoselectivity of this type of reaction. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    A study of the molecular orbital localization into an extended Hartree - Fock approach: Application to the BeH2 ground state (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 493-504 
    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: In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), “projected” on the singlet ground state. A procedure for determining the MOs is given and applied to the BeH2 ground state. Equivalent split shell and localized MOs are found. The Be orbitals are seen to exhibit sp hybridization and the localized valence MOs are found to produce - 13.7 kcal/mol localization energy. Multistructural calculations are carried out and show that the present approach is able to describe localized and well-oriented bonds whenever the molecule under study presents only a single well-defined nonresonant chemical structure. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 6
    Electronic Resource
    Electronic Resource
    Theoretical analysis of the role of the solvent on the reaction mechanisms: One-step versus two-step ketene-imine cycloaddition (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 479-487 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The effect of correlation energy, basis set size, zero-point energy (ZPE) correction, and solvation on the reaction mechanism of the ketene-imine cycloaddition reaction has been investigated. The electrostatic solvent effect was studied with a self-consistent reaction field method in which the solvation energy is obtained using a multipole expansion of the molecular charge distribution. The ab initio results have been analyzed by means of a theoretical method based on the expansion of the MOs of the supermolecule in terms of those of the reactants and the performance of the configuration analysis. In gas phase, due to the correlation energy and/or the ZPE corrections, the reaction is predicted to be a one-step process. In solution, the stabilization of the charge-transferred configurations results in the occurrence of a very stable, Zwitterionic intermediate giving a two-step mechanism. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150502
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