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  • Digitale Medien  (29)
  • 1990-1994  (11)
  • 1980-1984  (6)
  • 1975-1979  (12)
  • 1
    Digitale Medien
    Digitale Medien
    Singly ionized first-row dimers and hydrides calculated with the fully-numerical density-functional program numol (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 9216-9221 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Gradient corrected density functionals yield average errors in the ionization potentials of 0.3–0.8 eV. The average errors in the dissociation energies of the diatomic cations are similar to the corresponding errors of the neutral molecules, i.e., 0.2–0.6 eV. The wrong behavior of the potential curves of the dimer cations at large distances calculated with these functionals does not affect the accuracy of De.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.463297
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  • 2
    Digitale Medien
    Digitale Medien
    Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent? (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1360-1366 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Quasirelativistic and nonrelativistic 10-valence-electron pseudopotentials for Ca, Sr, and Ba are presented. Results of calculations with 6s6p5d basis sets for MH, MH+, and MH2 are compared with all-electron and 2-valence-electron pseudopotential calculations with and without core-polarization potentials. The 10-valence-electron pseudopotential approach agrees well with all-electron calculations. It circumvents problems for the 2-valence-electron pseudopotentials arising from an incomplete separation of valence and subvalence shells in polar molecular systems due to strongly contracted occupied (n−1)-d orbitals. All higher-level calculations show SrH2 and BaH2 to be bent with angles of ∼140° and 120°, respectively, while CaH2 is linear with a flat potential-energy surface for the bending motion. The use of a core-polarization potential together with the 2-valence-electron pseudopotential approach allows an investigation of the relative importance of core-polarization vs direct d-orbital bonding participation as reasons for the bent structures. The calculations strongly suggest that both contribute to the bending in SrH2 and BaH2. Even at the Hartree–Fock level of theory 10-valence-electron pseudopotential calculations given reasonable angles when the potential-energy surface is not exceedingly flat, and only moderately contracted basis sets including both compact d functions and diffuse p functions are used. The effect of core-valence correlation and the importance of f functions also are discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.459993
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  • 3
    Digitale Medien
    Digitale Medien
    Energy-adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 7535-7542 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We present nonrelativistic and quasirelativistic energy-adjusted pseudopotentials, the latter augmented by spin–orbit operators, as well as optimized (12s11p10d8f)/ [8s7p6d4f]-Gaussian-type orbitals (GTO) valence basis sets for the actinide elements actinium through lawrencium. Atomic excitation and ionization energies obtained by the use of these pseudopotentials and basis sets in self-consistent field (SCF) calculations differ by less than 0.2 eV from corresponding finite-difference all-electron results. Large-scale multiconfiguration self-consistent field (MCSCF), multireference configuration interaction (MRCI), and multireference averaged coupled-pair functional (MRACPF) calculations for thorium and thorium monoxide yield results in satisfactory agreement with available experimental data. Preliminary results from spin–orbit configuration interaction calculations for the low-lying electronic states of thorium monoxide are also reported.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.466847
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  • 4
    Digitale Medien
    Digitale Medien
    The Hartree-Fock theory of local regions in molecules (1978)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 100 (1978), S. 7742-7743 
    Details
    ISSN: 1520-5126
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/ja00492a058
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  • 5
    Digitale Medien
    Digitale Medien
    Pseudopotential investigations on the molecules, copper silicides and stannides (1990)
    s.l. : American Chemical Society
    Inorganic chemistry 29 (1990), S. 860-868 
    Details
    ISSN: 1520-510X
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/ic00329a057
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  • 6
    Digitale Medien
    Digitale Medien
    A new data set of satellite-derived surface albedo values for operational use at ECMWF (1983)
    Springer
    Meteorology and atmospheric physics 32 (1983), S. 353-359 
    Details
    ISSN: 1436-5065
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geographie , Physik
    Beschreibung / Inhaltsverzeichnis: Zusammenfassung Die Methode zur Ableitung der Bodenalbedo aus Satellitenmessungen nach Preuß und Geleyn [1] wird mit kleinen Änderungen auf einen längeren Datensatz mit höherer räumlicher Auflösung (NOAA-4, Juni 1975 – Mai 1976) angewandt. Die resultierenden Bodenalbeden zeichnen sich durch eine bessere Qualität aus und werden seit Dezember 1982 im operationellen Vorhersagesystem des EZMW verwendet.
    Notizen: Summary The method to determine satellite derived surface albedos as already described by Preuß and Geleyn [1] is applied with some minor modifications to the longer and denser data set of planetary albedos measured by NOAA-4 from June 1975 to May 1976. The resulting surface albedos are, as far as one can judge, of better quality than the previous ones and have therefore replaced them in operational use at ECMWF in December 1982.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02266974
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  • 7
    Digitale Medien
    Digitale Medien
    Renal ammoniagenesis in kidney slices from rats undergoing glycerol-induced acute tubular necrosis (1982)
    Springer
    Cellular and molecular life sciences 38 (1982), S. 678-678 
    Details
    ISSN: 1420-9071
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin
    Notizen: Summary Compared to control, kidney slices from rats undergoing glycerol-induced ATN produce less ammonia from glutamate, but show no difference when glutamine is substrate. However, gluconeogenesis from glutamine, like glutamate, is decreased in acute tubular necrosis (ATN). We conclude that renal ammoniagenesis is influenced by ATN. Glycerol-induced ATN causes a relative increase in glutamine deamidation and a decrease in glutamate deamination.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01964090
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  • 8
    Digitale Medien
    Digitale Medien
    A lack of correlation between rat kidney mitochondrial swelling and glutaminase activation in metabolic acidosis (1978)
    Springer
    Cellular and molecular life sciences 34 (1978), S. 359-360 
    Details
    ISSN: 1420-9071
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin
    Notizen: Summary We found no overall correlation between mitochondrial swelling and PDG activity under many different conditions. We conclude that augmented PDG activity in acidosis is not related, at least to any great extent, to increased anion permeability produced by mitochondrial swelling.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01923034
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  • 9
    Digitale Medien
    Digitale Medien
    Effects of sera and liver extracts from partially hepatectomized rats on liver slice DNA synthesis (1977)
    Springer
    Cellular and molecular life sciences 33 (1977), S. 630-631 
    Details
    ISSN: 1420-9071
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin
    Notizen: Summary Sera from partially hepatectomized rats (PH) compared to sera from control rats (C) enhance liver slice DNA synthesis but depress kidney slice DNA synthesis. Alone, liver extracts from PH do not affect DNA synthesis; but adding sera to PH extracts stimulates, suggesting that sera and liver factors from PH may participate in compensatory growth.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01946541
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  • 10
    Digitale Medien
    Digitale Medien
    Ein Zwillingsfall mit wahrscheinlicher Superfetatio (1980)
    Springer
    International journal of legal medicine 84 (1980), S. 319-321 
    Details
    ISSN: 1437-1596
    Schlagwort(e): Superfetation ; Disputed paternity, superfetation ; Superfetatio ; Abstammungsbegutachtung, Superfetatio
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin , Rechtswissenschaft
    Beschreibung / Inhaltsverzeichnis: Zusammenfassung Es wird über einen Zwillingsfall mit wahrscheinlicher Superfetatio (Überfruchtung) berichtet. Der Beklagte konnte aufgrund von Dominanzausschlüssen in den HLA-, GLO- und Ss-Merkmalsystemen als Vater des einen Zwillings ausgeschlossen werden, während seine Vaterschaft zum anderen Zwilling mit W = 99,995% als „praktisch erwiesen“ anzusehen ist. Eine Differenz von 450 g im Geburtsgewicht der Zwillinge, sowie die Aussage der Kindesmutter über Mehrverkehr, sprechen für das Vorliegen einer Superfetatio.
    Notizen: Summary A twin case of disputed paternity with probable superfetation is reported. The putative father could be excluded as the father of Twin F by HLA, GLO, and Ss typing results, but could not be excluded as the father of Twin S, with a probability of paternity for this twin of 99.995%. A birth weight difference of 450 g and the evidence for additional sexual intercourses by the mother suggest the very rare event of a superfetation.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02098755
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