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  • 1
    Electronic Resource
    Electronic Resource
    On the completeness and constructiveness of parametric characterizations to vector optimization problems (1986)
    Springer
    OR spectrum 8 (1986), S. 73-87 
    Details
    ISSN: 1436-6304
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics , Economics
    Description / Table of Contents: Zusammenfassung Angeregt durch neuere Übersichten der Charakterisierung von optimalen Lösungen von Vektoroptimierungsproblemen und durch Anwendungen auf Entscheidungsunterstützungssysteme wird in diesem Beitrag ein methodischer Ansatz zum Vergleich solcher Charakterisierungen dargestellt. Nach der Spezifizierung von Attributen der Konstruktivität werden alternative Klassen von Charakterisierungen betrachtet. Charakterisierungstheoreme werden entweder zitiert oder, in Ergänzung neuerer Übersichten, dargestellt. Eine der alternativen Klassen der Charakterisierungen wird näher diskutiert. Ein Unmöglichkeitstheorem einer vollständigen und robust berechenbaren Charakterisierung von effizienten (im Gegensatz zu schwach oder streng effizienten) Lösungen der Vektoroptimierungsprobleme wird dargelegt.
    Notes: Summary Motivated by recent reviews of characterizations of optimal solutions to vector optimization problems and by applications to decision support systems, this paper presents a methodological approach to comparing such characterizations. After specifying attributes of constructiveness, alternative classes of characterizations are reviewed. Characterization theorems are quoted or presented in more detail in cases that supplement those given in recent reviews. One of alternative classes of characterizations — by aspiration levels and order-consistent achievement functions — is discussed in more detail. An impossibility theorem of complete and robustly computable characterization of efficient (as opposed to weakly or properly efficient) solutions to vector optimization problems is presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01719738
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  • 2
    Electronic Resource
    Electronic Resource
    Scanning electron microscopy and molecular modeling of inhibition of calcium oxalate monohydrate crystal growth by citrate and phosphocitrate (1995)
    Springer
    Calcified tissue international 56 (1995), S. 297-304 
    Details
    ISSN: 1432-0827
    Keywords: Calcium oxalate monohydrate ; Inhibition ; Citrate and phosphocitrate binding ; X-ray structure of phosphocitrate ; Molecular modeling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract Binding of citrate and phosphocitrate to calcium oxalate monohydrate crystals has been studied using scanning electron microscopy (SEM) and molecular modeling. Phosphocitrate structure has been resolved using low temperature X-ray analysis and ab initio computational methods. The (-1 0 1) crystal surface of calcium oxalate monohydrate is involved in binding of citrate and phosphocitrate, as shown by SEM and molecular modeling. Citrate and phosphocitrate conformations and binding energies to (-1 0 1) faces have been obtained and compared to binding to another set of calcium-rich planes (0 1 0). Difference in inhibitory properties of these compounds has been attributed to better coordination of functional groups of phosphocitrate with calcium ions in (-1 0 1). Relevance of this study to design of new calcium oxalate monohydrate inhibitors is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00318050
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  • 3
    Electronic Resource
    Electronic Resource
    Atomic force microscopy and molecular modeling of protein and peptide binding to calcite (1994)
    Springer
    Calcified tissue international 54 (1994), S. 133-141 
    Details
    ISSN: 1432-0827
    Keywords: Calcite ; Protein binding ; Atomic force microscopy ; Molecular modeling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract Oyster shell protein and polyaspartate bound to calcite have been visualized at the atomic and molecular levels by atomic force microscopy. The identities of potential binding sites have been suggested from atomic force microscopy (AFM) images and have been evaluated by molecular modeling. Energies and conformations of binding to (110) and $$(1\bar 10)$$ prism faces, (001) basal calcium planes, and (104) cleavage planes are considered. The interaction with the basal plane is strongest and is essentially irreversible. Binding to $$(1\bar 10)$$ prism surfaces is also energetically favored and selective for orientations parallel or perpendicular to the c-axis. Binding to (110) faces is significantly weaker and orientation nonspecific. If carboxyl groups of the protein or peptide replace select carbonate ions of the $$(1\bar 10)$$ face, the binding energy increases significantly, favoring binding in the parallel direction. Binding to (104) cleavage surfaces is weak and probably reversible. Specific alignment of oyster shell protein molecules on calcite surfaces is shown by AFM, and the relevance to the binding model is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00296064
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  • 4
    Electronic Resource
    Electronic Resource
    Crystal Growth and Molecular Modeling Studies of Inhibition of Struvite by Phosphocitrate (1997)
    Springer
    Calcified tissue international 61 (1997), S. 216 -222 
    Details
    ISSN: 1432-0827
    Keywords: Key words: Struvite — Inhibition — Phosphocitrate — Crystal growth — Scanning electron microscopy — X ray analysis — Molecular modeling.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract. The inhibition by phosphocitrate of struvite crystal formation and growth has been examined in the present study. Crystal growth in a gel matrix was controlled by phosphocitrate in a dose-dependent manner. The effects of inhibition were followed using scanning electron microscopy, optical microscopy, and single crystal X-ray analysis. The presence of phosphocitrate induced very strong, crystal face specific inhibition of struvite, leading to total cessation of crystal growth when sufficient concentration of the inhibitor was made available. Crystal growth studies and results from molecular modeling indicated strong affinity of phosphocitrate to (101) faces of struvite. This in turn led to an alteration in the expression of these faces and the development of a characteristic arrowhead struvite morphology. Similar changes were not observed in the presence of identical concentrations of citrate, acetohydroxamic acid, and N-sulfo-2 amino tricarballylate (an analog of phosphocitrate), emphasizing the unique interaction of phosphocitrate with the struvite crystal lattice.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002239900326
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  • 5
    Electronic Resource
    Electronic Resource
    Cubic harmonics in Cartesian coordinates (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 21-47 
    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 full set of harmonics which are at the basis of all irreducible representations of the cubic point group and having order l ≤ 16 has been calculated in terms of Cartesian coordinates. Due to their complication, former calculations of harmonics in Cartesian coordinates for half of the irreducible representations did not exceed l = 6. The method presented in this paper is a modification of that originally given by Von der Lage and Bethe; it can be readily applied to the calculation of harmonics of arbitrary order for any irreducible representation of the cubic point group.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110104
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  • 6
    Electronic Resource
    Electronic Resource
    Incompletely symmetric non-bloch electron states in perfect cubic crystals. II. Density of states in the FCC lattice (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 153-162 
    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 electron density of both the perturbed and unperturbed crystal can be made up of individual terms described by the basis functions of irreducible representations of the crystal point group. For the perfect FCC lattice, a detailed comparison was made between the density of states, calculated in terms of the LCAO wave functions classified according to representations of the crystal point group, and the density of states, provided by the Bloch theory.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140203
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  • 7
    Electronic Resource
    Electronic Resource
    Density of non-Bloch electron states in perfect cubic crystals (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 697-718 
    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 gives an abbreviated method for the calculation of the density of states of a crystal on the basis of that band theory in which the crystal electron states are represented by the standinglike wave functions classified according to the point-group symmetry species. The crystal is a large but finite sphere filled regularly with atoms, and the wave functions are quantized at the boundary of the sphere. The Bloch theorem is not satisfied in this theory since the wave functions are not basis functions of the irreducible representations of the translation subgroup. On the other hand, a theorem is established that the density of states can be made up of contributions given by all irreducible representations of the crystal point group, any contribution being proportional to the square of the dimension of the irreducible representation. In distinction to a former approach, the band structure is calculated solely from the energy eigenvalues obtained with the aid of the diagonalization process of the Wannier-Slater differential operator. A simple cubic lattice with an s atomic orbital on each lattice site is taken as an example, and the results are compared with Bloch's theory.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170411
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  • 8
    Electronic Resource
    Electronic Resource
    Note on the equivalence of Kuhn-Tucker complementarity conditions to an equation (1982)
    Springer
    Journal of optimization theory and applications 37 (1982), S. 401-405 
    Details
    ISSN: 1573-2878
    Keywords: Complementarity problems ; Kuhn-Tucker conditions ; projection on a cone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract This note presents a more general and simple proof with geometric interpretations of the equivalence of the complementarity problem to an equation (or a system of equations), given by Mangasarian in 1976. Although this fact has been used by the author and others in a different context, it is believed that it should be presented to a more general audience of optimization specialists.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00935279
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  • 9
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    Modeling the antiferromagnetic MnIIMnII system within the protein phosphatase-5 catalytic site (2015)
    Springer
    Details
    Publication Date: 2015-01-01
    Print ISSN: 1610-2940
    Electronic ISSN: 0948-5023
    Topics: Chemistry and Pharmacology
    Published by Springer
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  • 10
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    Isolation of an antifreeze peptide from the Antarctic sponge Homaxinella balfourensis (2002)
    Springer
    Details
    Publication Date: 2002-12-01
    Print ISSN: 1420-682X
    Electronic ISSN: 1420-9071
    Topics: Biology , Medicine
    Published by Springer
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