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  • 1990-1994  (4)
  • Computational Chemistry and Molecular Modeling  (3)
  • Mathematical model  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Breakdown of cytoplasmic vacuoles (1990)
    Springer
    Protoplasma 155 (1990), S. 144-152 
    Details
    ISSN: 1615-6102
    Keywords: Motile vacuoles ; Vesiculation ; Mathematical model ; Fixation ; Osmotic conditions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Plant cells possess an extensive motile vacuolar system (MVS) easily observed with dark field, Nomarski or phase contrast optics. The elements of the MVS are long cylindrical vacuoles, 1–6 μm in diameter, but are transformed into spherical vesicle upon fixation with non-coagulant fixatives (e.g., glutaraldehyde). A mathematical model is developed to describe the vesiculation event, taking into account osmotic properties of the fixing solution. A computer simulation is prepared, using the model equations, to examine response of vesicle radius and number under weak to strong osmotic conditions. Vesicle radius is strictly dependent upon initial vacuolar radius, while vesicle number is found to depend upon initial vacuole length as well as radius. However, vesicle number is more dependent upon initial vacuolar radius as osmotic influences increase. The model points out important basic properties of membrane cylinders and spheres that can be scaled up or down to include similar structures at various magnitudes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01322624
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initioSCF calculations on Mn-related defects in CaF2 (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 673-686 
    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 report on the progress in a study to determine the structure of radiation-induced Mn defect complexes in CaF2. The purpose of this study is to correlate the calculated transition energies with those measured experimentally and to determine what effect the inclusion of the external lattice field has on these transitions. Unrestricted open shell Hartree-Fock Self-Consistent Field (UHF) calculations were performed on the unperturbed F-center [Ca4F6Vac]1+ S = 1/2, the unperturbed Mn2+ center [MnF8]6- S = 5/2, S = 3/2 and the Mn2+ perturbed F-center [Mn2Ca2F6Vac]1+ S = 11/2, S = 9/2 defect clusters. A method by which the effects of the external lattice field may be incorporated in the SCF procedure is developed and used in these calculations. Several transition energies are calculated and Mulliken population results for these clusters are presented and discussed. © 1992 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440860
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio factorized LCAO calculations of the electronic band structure of ZnSe, ZnS, and the (ZnSe )1(ZnS)1 strained-layer superlattice (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 687-701 
    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 report on the results of electronic band structure calculations of bulk ZnSe, bulk ZnS, and the (ZnSe)1(ZnS)1 strained-layer superlattice (SLS) using the ab initio factorized linear combination of atomic orbitals method. The bulk calculations were done using the standard primitive nonrectangular 2-atom zincblende unit cell, while the SLS calculation was done using a primitive tetragonal 4-atom unit cell modeled from the CuAu I structure. The analytic fit to the SLS crystalline potential was determined by using the nonlinear coefficients from the bulk fits. The CPU time saved by factorizing the energy matrix integrals and using a rectangular unit cell is discussed. © 1992 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440861
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio factorized LCAO calculation of the electronic structure of α-SiO2 (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 703-716 
    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 report on the results of calculations of the electronic structure of α-quartz that were made using the first principles, factorized linear combination of atomic orbitals method. Results were obtained for the primitive 9-atom, and orthorhombic 18- and 72-atom unit cells. Application of this method to the calculation of the electronic structure of the neutral oxygen vacancy in α-quartz is discussed and results obtained using a 72-atom unit cell are given. © 1992 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440862
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    Paper (German National Licenses)
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