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  • Computational Chemistry and Molecular Modeling  (7)
  • Calcium
  • Wiley-Blackwell  (7)
  • Springer  (1)
  • American Geophysical Union (AGU)
  • National Academy of Sciences
  • Nature Publishing Group (NPG)
  • 1975-1979  (6)
  • 1965-1969  (2)
  • 1945-1949
Collection
Keywords
Publisher
  • Wiley-Blackwell  (7)
  • Springer  (1)
  • American Geophysical Union (AGU)
  • National Academy of Sciences
  • Nature Publishing Group (NPG)
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    Generation of genealogical spin eigenfunctions (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 143-149 
    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: A method is given for generating the Yamanouchi-Kotani genealogical spin eigenfunctions which requires neither storage of eigenfunctions for smaller numbers of electrons, nor summations of large order, nor explicit use of results from the theory of representations of the symmetric group. An explicit formula is given for the coefficients of expansion in terms of spin products.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100112
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  • 2
    Electronic Resource
    Electronic Resource
    Strontium and calcium contents of bone density fractions (1969)
    Springer
    Calcified tissue international 4 (1969), S. 174-179 
    Details
    ISSN: 1432-0827
    Keywords: Calcium ; Strontium ; Bone ; Mineral
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé La proportion Sr/Ca dans l'os est à peu près la même que dans le sérum tandis que les poudres d'hydroxyapatite suspendues dans des solution physiologiques font une distinction contre le strontium. On trouva que la proportion Sr/Ca des fractions de différentes densités d'os compact de tibia de rat en forme de poudre augmentait avec augmentation de la densité jusqu'à une valeur un peu supérieure à celle observée dans le sérum. L'explication pourrait être qu'une barrière cellulaire ôte le calcium par préférence au strontium du fluide d'os ou bien qu'une accentuation précoce de la proportion Sr/Ca dans l'os se réfléchit dans les fractions de densité supérieure.
    Abstract: Zusammenfassung Das Verhältnis Sr/Ca im Knochen ist annähernd dasselbe wie es im Serum vorliegt, während in einer physiologischen Lösung von pulverisiertem Hydroxyapatit das Sr zugunsten des Ca benachteiligt wird. Es wurde festgestellt, daß das Sr/Ca-Verhältnis von Fraktionen verschiedener Dichte von pulverisierten Rattentibiae mit zunehmender Dichte anstieg, und zwar bis zu einem Wert, der etwas höher lag als der im Serum beobachtete. Dies ließe sich so erklären, daß eine Zellbarriere beim Entzug aus der Knochenflüssigkeit Ca dem Sr vorzieht; oder aber daß sich eine frühzeitige Betonung des für den Knochen typischen Sr/Ca-Verhältnisses in den Fraktionen höherer Dichte widerspiegelt.
    Notes: Abstract The Sr/Ca ration in bone is approximately the same as in serum, whereas hydroxyapatite powders suspended in physiological solutions discriminate against strontium. It was found that the Sr/Ca ratio of various density fractions of powdered compact bone of rat tibia increased with increasing density to a value slightly higher than that observed in the serum. The explanation could be that a cellular barrier removes calcium preferentially to strontium from the bone fluid, or that early accentuation of the bone Sr/Ca ration is reflected in the higher density fractions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02279118
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  • 3
    Electronic Resource
    Electronic Resource
    Ab-initio and approximately rigorous calculations on small, medium, and large systems (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 1005-1015 
    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: We have explored two areas of approximately rigorous calculations for computing nonempirical wave functions for heavy and/or large molecules orders of magnitude faster than with conventional ab-initio methods but with the same chemical accuracy.First, we have developed and used a series of programs (starting from our new fast sets of ab-initio Gaussian SCF and SCF-CI programs) incorporating ab-initio effective core model potentials (MOD-POT) which allow one to treat only the valence electrons explicitly, plus a charge conserving integral prescreening, which cuts down significantly on the number of integrals that have to be calculated, stored, or processed for a large molecule. We have named this latter procedure VRDDO (variable retention of diatomic differential overlap). With these MODPOT and MODPOT/VRDDO methods we have explored a variety of small, medium, and large systems ranging from electron affinities of atoms through to molecules of biological interest and large boron hydrides. The results compared to ab-initio SCF or SCF/CI calcuations are very good, usually within 0.001 to 0.002 a.u. for orbital energies and gross atomic populations (GAPS) and even better along potential energy curves.Secondly, we have explored the use of the MS-Xα method for less conventional molecules and properties than those for which it is customarily employed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110613
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  • 4
    Electronic Resource
    Electronic Resource
    Calculated anisotropies in the fermi surface of alkali metals (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 261-280 
    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 densities of states and Fermi energies were accurately calculated from E(k) data obtained by the self-consistent-band Augmented Plane Wave (APW) method, using a quadratic energy expansion. The reliability of the Monte Carlo integration was investigated. It was sufficiently good to determine the anisotropy of the Fermi surface of lithium, sodium, and potassium.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100207
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  • 5
    Electronic Resource
    Electronic Resource
    The kinetic energy of molecular charge distributions and molecular stability (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 327-347 
    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: This paper examines the relationship between the topographical features of a molecular charge distribution and the kinetic energy of the system. Specifically, the spatial contributions to the kinetic energy are related to the Laplacian of the total charge density and to the gradients of the natural-orbital densities. It is concluded that a necessary requirement for molecular stability is the existence of a net negative curvature for the molecular charge distribution in the internuclear region. It is shown that the charge density accumulated in the internuclear region of a stable molecule is distributed in such a way as to keep the accompanying increase in the kinetic energy to a minimum. A comparison of the contributions to the kinetic energy from the atomic and molecular charge distributions indicates that in the formation of a stable molecule the contribution from the molecular charge density in the binding region is decreased relative to that of the atoms.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030308
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  • 6
    Electronic Resource
    Electronic Resource
    MS-Xα calculations of the electron affinities and ionization potentials of some heavy metals and their hydrides and fluoridesPresented at the International Symposium on Quantum Chemistry and Solid State Physics, Sanibel Island, Florida, January 1977. (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 471-484 
    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: MS-Xα calculations have been performed for the neutral species and the transition states for the positive and negative ions of the heavy metal atoms Mo, W, Re, Ir, Pt, and U and their diatomic hydrides and fluorides. Both nonspin-polarized and spin-polarized calculations were performed. The main purpose of this study was to gain insight into which negative ion species might be preferable to try to prepare for use in ion sources for tandem accelerators.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120306
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  • 7
    Electronic Resource
    Electronic Resource
    Ab initioLCAO-MO-SCF calculation of the electrostatic molecular potential of chlorpromazine and promazine (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 457-468 
    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 electrostatic potential V(r) arising from the ab initio LCAO-MO-SCF wave functions of chlorpromazine (CPZ) and promazine (PZ) has been calculated and discussed. In this approximation, the most probable sites of attack and reaction paths of electrophilic reagents are pointed out and compared. The analysis of V(r) shows that the phenothiazine group has strong nucleophilic properties which are influenced by the phenothiazine substituent and that the electrostatic reactivity of CPZ and PZ is decidedly different near the phenothiazine substituent and similar near the side chain N atom. The dependence of V(r) on the accuracy of the wave function has also been discussed by comparing some ab initio results on pyrrole, pyrazole, and imidazole obtained with a large basis set with an ab initio minimum basis set and with CNDO calculations.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130402
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  • 8
    Electronic Resource
    Electronic Resource
    General applicability of a big molecule Gaussian SCF/CI program for calculations of excited metastables and of negative ion bound states and resonances. I. Stabilization method: H- (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 515-518 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140412
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