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  • Oxford University Press  (61)
  • Wiley-Blackwell  (24)
  • 1
    Digitale Medien
    Digitale Medien
    Ab initio models for Be81 and Be87 metal clusters (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 225-240 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio self-consistent field calculations are reported for electronic states of beryllium clusters comprised of 81 and 87 atoms. The clusters correspond to the tenth and eleventh coordination shells of a central Be with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1s electrons, therey reducing the complexity of the calculations. In addition, the use of the full D3h point group symmetry of the clusters results in a substantial reduction of the number of two-electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Systematic trends toward bulk behavior with increasing cluster size, as found in earlier cluster studies, continue to appear for the electric field gradient and quadrupole moment of Be81. Anomalous behavior, however, is observed in Be87. This is attributed to distortional effects due to the addition of atoms in planes above and below the Be81 cluster along the principal axis of symmetry.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560382423
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  • 2
    Digitale Medien
    Digitale Medien
    Ab initio studies of the electronic structure and density of states of metallic beryllium (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 733-747 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Hartree-Fock-Roothaan studies are reported for low-lying electronic states of metallic beryllium as modeled by a moiety of 135 beryllium atoms. The system corresponds to 16 coordination shells of a central Be with internuclear separations derived from the lattice constants of the bulk metal. The calculations become tractable by use of the full D3h symmetry of the system at both the integrals and self-consistent-field stages and by employing ab initio effective potentials for the 1s electrons of each beryllium atom. Ionization potentials, binding energies, orbital energies, electric field gradients, nuclear-electrostatic potentials, diamagnetic shielding constants, second moments, and Mulliken populations are calculated for selected electronic states. The calculated ionization potential for the lowest state agrees to within 10% of the experimental bulk work function. A density-of-states analysis for that state is reported and compared with band structure calculations.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410510
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  • 3
    Digitale Medien
    Digitale Medien
    Gas mixing in a square duct (1957)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 3 (1957), S. 395-404 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690030321
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  • 4
    Digitale Medien
    Digitale Medien
    Ab initio studies of the electronic structure of Be93, Be105, Be111, and Be123 clusters (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 55 (1995), S. 393-410 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio self-consistent-field calculations are reported for electronic states of beryllium clusters comprised of 93, 105, 111, and 123 atoms. The respective clusters correspond to coordination shells 12-15 of a central Be atom with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1 s electrons, thereby reducing the complexity of the calculations. In addition, use of the full D3h point group symmetry of the clusters results in a substantial reduction of the numbers of two-electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Calculated binding energies when compared among the different clusters as well as to smaller and larger fragments from earlier studies provide evidence for the onset of convergence to the Hartree-Fock limit of the bulk. Lowest-state ionization potentials are consistently above and agree to within 14% of the experimental workfunction. The net charge on the central beryllium atom decreases toward zero. The variability of observed bulklike behavior for the different properties indicates that the transition between cluster and bulklike behavior is not sharp and depends on the quantity of interest. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560550504
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  • 5
    Digitale Medien
    Digitale Medien
    A kinetic and surface study of the thermal decomposition of cellulose powder in inert and oxidizing atmospheres (1978)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 22 (1978), S. 497-510 
    Details
    ISSN: 0021-8995
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The thermal decomposition of fibrous cellulose powder from 275° to 340°C has been studied by thermogravimetry, scanning electron microscopy, krypton adsorption, and gas-chromatographic analysis of the gaseous products arising from pyrolysis in various oxidizing and inert atmospheres. The reaction kinetics fit a phase boundary model where the rate is controlled by the movement of an interface through a cylindrical particle and the principal kinetic parameters fit a compensation curve described previously for the decomposition of wood products. An explanation of the physical mechanism of pyrolysis is proposed which is consistent with the observed rate data and the structural changes observed by scanning electron microscopy.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/app.1978.070220217
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  • 6
    Digitale Medien
    Digitale Medien
    Ab initio relativistic effective potentials with spin-orbit operators. VI. Fr through Pu (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 829-846 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio averaged relativistic effective core potentials (AREP), spin-orbit (SO) operators, and valence basis sets are reported for the elements Fr through Pu in the form of expansions in Gaussian-type functions. Gaussian basis sets with expansion coefficients for the low-energy states of each atom are given. Atomic orbital energies calculated under the j-j coupling scheme within the self-consistent field approximation and employing the AREP'S in their unaveraged form (REP'S) agree to within 10% of orbital energies due to numerical all-electron Dirac-Fock calculations. The accuracy of the AREP'S and so operators is also shown to be good through comparisons of calculated so splitting energies with all-electron Dirac-Fock results.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560400611
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  • 7
    Digitale Medien
    Digitale Medien
    Copolymers from promoted preformed solid catalysts (1960)
    Hoboken, NJ : Wiley-Blackwell
    Journal of Polymer Science 48 (1960), S. 17-25 
    Details
    ISSN: 0022-3832
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Physik
    Notizen: Promoted preformed solids catalyze polymerization of ethylene and propylene and formation of copolymers of ethylene with such olefins as propylene and butene-1. The structure of the copolymers helps explain how they are formed and their properties. Kinetic studies alone do not distinguish between polymerization mechanisms involving either anionic centers or ion-radicals. Structural studies of ethylene-propylene copolymers of low propylene content show that they contain isolated propylene units in accord with the ion-radical theory of polymerization in a chemisorbed layer. Isolated short sidechains, so introduced, reduce density and increase flexibility. They give copolymers with flow properties more like those of linear polyethylenes than those of branched polyethylenes with long sidechains. Furthermore, they interfere with recrystallization and crystal growth; the resulting polymers have better stress-crack resistance and form clearer films.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/pol.1960.1204815003
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  • 8
    Digitale Medien
    Digitale Medien
    Beiträge zum thermischen Verhalten von Oxoniobaten der Übergangsmetalle. IV. Zum Chemischen Transport von CoNb2O6 mit Cl2, NH4 und HgCl2. Experimente und Modellrechnungen (1992)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 612 (1992), S. 63-71 
    Details
    ISSN: 0044-2313
    Schlagwort(e): Oxoniobates ; cobalt niobate ; chemical vapour transport ; thermodynamical calculations ; Chemistry ; Inorganic Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Contributions on the Thermal Behaviour of Oxoniobates of the Transition Metals. IV The Chemical Vapour Transport of CoNb2O6 with Cl2, NH4Cl, or HgCl2. Experiments and CalculationsWell shaped crystals of CoNb2O6 were obtained by CVT using Cl2 (added as PtCl2), NH4Cl or HgCl2 as transport agents (1020°C → 960°C). As a result of thermodynamic calculations the evaporation and deposition of CoNb2O6 in the presence of Cl2 can be expressed by the heterogenous endothermic equilibrium (1). The endothermic reaction (2) is responsible for the CVT of CoNb2O6 if NH4Cl is used as transport agent: The unfavourable site of the equilibrium (3) causes the small transport effect using HgCl2 as transport agent. Assuming ΔBH°298(CoNb2O6,s) = -524.7 kcal/mol a satisfying agreement between thermodynamical calculation and experimental results can be reached.
    Notizen: Gut ausgebildete Kristalle von CoNb2O6 ließen sich mit Cl2 (Zusatz von PtCl2), NH4Cl oder HgCl2 als Transportmittel im Temperaturgefälle (1020°C → 960°C) erhalten. Mit Cl2 sowie mit NH4Cl konnten hohe, mit HgCl2 dagegen nur geringe Transportraten erzielt werden.Thermodynamische Modellrechnungen zeigen, daß der Transport in Gegenwart von Cl2 durch das heterogene endotherme Gleichgewicht (1) gut beschrieben werden kann. Bei Zugabe von NH4Cl ist die endotherme Reaktion (2) für die Wanderung von CoNb2O6 im Temperaturgradienten verantwortlich.Infolge der ungünstigen Lage des Gleichgewichts (3) ist HgCl2 als Transportmittel weniger geeignet.Experimente und Modellrechnungen zeigen eine gute Übereinstimmung, wenn ΔBH°298(CoNb2O6,f) zu - 524,7 kcal/mol abgeschätzt wird.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/zaac.19926120112
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  • 9
    Digitale Medien
    Digitale Medien
    Beiträge zur Untersuchung anorganischer nichtstöchiometrischer Verbindungen. XLII. Darstellung und elektronenmikroskopische Untersuchung von α-MNb24O62 und MNb52O132 (M = Zr, Hf) (1990)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 589 (1990), S. 240-240 
    Details
    ISSN: 0044-2313
    Schlagwort(e): Chemistry ; Inorganic Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/zaac.19905890127
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  • 10
    Digitale Medien
    Digitale Medien
    Beiträge zum thermischen Verhalten von Oxoniobaten der Übergangsmetalle. II. Zum chemischen Transport von MnNb2O6 mit Cl2 und NH4Cl. Experimente und Modellrechnungen (1991)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 596 (1991), S. 172-172 
    Details
    ISSN: 0044-2313
    Schlagwort(e): Chemistry ; Inorganic Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/zaac.19915960123
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