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  • Life and Medical Sciences  (51)
  • Computational Chemistry and Molecular Modeling  (13)
  • Wiley-Blackwell  (64)
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  • Wiley-Blackwell  (64)
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  • 1
    Digitale Medien
    Digitale Medien
    Sexuelle Fortpflanzung und Gameten-Lockstoffe bei Braunalgen (1974)
    Weinheim : Wiley-Blackwell
    Biologie in unserer Zeit 4 (1974), S. 97-105 
    Details
    ISSN: 0045-205X
    Schlagwort(e): Life and Medical Sciences
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie
    Zusätzliches Material: 16 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/biuz.19740040402
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  • 2
    Digitale Medien
    Digitale Medien
    Use of iterative natural orbital method for calculating energy barrier to predissociation of the first excited states of NH3 (3s1,3 A″2) (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 885-889 
    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: The barrier to predissociation of the first excited states of NH3 (3s1,3 A″2) is computed from a truncated first-order wave function using the iterative natural orbital method. The results show that the barrier is lower than when calculated with RHF and the CI wave functions, where single and double replacements to a truncated virtual space are carried out. These findings are used to interpret experimental data.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190517
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  • 3
    Digitale Medien
    Digitale Medien
    Configuration interaction calculations of the valence and the inner valence levels of the CS molecule (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 465-473 
    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: CI calculations were performed on the energies and relative intensities of the outer and inner valence levels of the CS molecule. Breakdown of the one-particle model is discussed in terms of CI, and the results are compared with the analogous investigations using the Green's function technique.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560210210
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  • 4
    Digitale Medien
    Digitale Medien
    Orbital correlation diagrams based on multiconfigurational variation of moments II. Application (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 703-713 
    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: A formalism was developed in the multiconfigurational variation of moments (MCM) framework, which yields physically meaningful orbital energies for occupied and virtual orbitals starting from self-consistent field (SCF) calculations. This is possible through a skillful distribution of the correlation energy on the orbital energies. The application of this method is demonstrated by SINDO1 calculations on the dissociation of H2 and the following symmetry-forbidden reactions: (1) torsion of ethylene; (2) ring opening of (a) cyclobutene, and (b) cyclopropyl cation; (3) cycloreversion of 1, 1-dicyano-2-methoxycyclobutane. The allowed reactions corresponding to 2a and 2b are investigated in the SCF scheme. The energy hypersurfaces are calculated for all reactions and the MO correlation diagrams are presented and discussed.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560280605
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  • 5
    Digitale Medien
    Digitale Medien
    Properties of the BCl molecule studied by fourth-order many-body perturbation theory (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 595-602 
    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: Properties of the ground state (X 1Σ) of the BCl molecule are calculated in complete fourth-order many-body perturbation theory. The equilibrium bond distance is determined to be Re = 1.740 Å (Re(exp.) = 1.716 Å). Spectroscopic constants are evaluated from the potential curve and agree well with available experimental data. Static electric properties are computed by the finite-external-electric-field perturbation method. Apparently, no experimental information on these properties is available. Fully numerical Hartree-Fock results are used to estimate basis-set effects on the calculated quantities.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560320760
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  • 6
    Digitale Medien
    Digitale Medien
    Point-group symmetry and transition metal superconductivity: Nb—Mo—Tc alloys (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 1035-1041 
    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: Using a factorization of the band density of states into point-group symmetries, it is shown that the variation of the fractional density of states of one type - Γ12 - correlates closely (ρ12 = 0.997) with variations in λM〈ω2〉. It is also shown that the Hopfield parameter η does not correlate with Np(0)Nd(0)/N(0), which would be true if superconductivity in d-band materials was dominated by local atomic processes. It is concluded that bonding plays an important role in superconductivity in Nb-Mo-Tc alloys.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560110616
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  • 7
    Digitale Medien
    Digitale Medien
    On the identification numbers for chemical structures (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 173-183 
    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: Several identification (ID) numbers for chemical structures (connectivity ID number, prime ID number, weighted ID number) are analyzed and tested until a counterexample (a pair of structures with the same ID number) is found. The analysis is carried out for acyclic structures with up to 20 atoms, trees with up to 20 points, benzenoid graphs and polyhexes with up to 10 hexagons, and all connected graphs with up to 6 points.Although all the (chemical) ID numbers studied are highly selective for many families of (molecular) graphs, none of them are unique: in all three cases the counterexamples are found. However, the greatest discriminative power is shown by the weighted ID number.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560300718
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  • 8
    Digitale Medien
    Digitale Medien
    Effect of orbiting resonance on the elastic differential cross sections (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 817-824 
    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: The effects of orbiting resonances on elastic differential cross sections are investigated for the Lennard-Jones (12, 6) model potential. The elastic differential cross section consists of three terms: a resonance term, a potential scattering term and an interference term. The interference term has a significant effect only at small angles of the differential cross section. The importance of the potential scattering term depends proportionally upon the orbiting resonance energy. For the low-lying orbiting resonance states, the resonance term is the dominant term, but at higher energy it appears only in the backward differential cross sections. Generally, by fitting the large angle differential cross sections, the resonance orbital angular momentum can be estimated.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560090506
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  • 9
    Digitale Medien
    Digitale Medien
    Orbital correlation diagrams based on multiconfigurational variation of moments I. Theory (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 691-701 
    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: A multiconfigurational variation of moments (MCM) is presented to determine correlated orbital energies. Appropriate multiconfigurational one-particle operators are introduced starting for closed-shell systems from the restricted Hartree-Fock (RHF) scheme and for open-shell system from the unrestricted Hartree-Fock (UHF) scheme. The advantage of these operators is the linear form of the correlation energy in the configuration interaction (CI) coefficients. They obey HF analogous pseudoeigenvalue equations and are therefore a generalization of the HF operator. In principle, the scheme can be extended to a multiconfiguration self-consistent field (MCSCF) procedure for moments. In contrast to the SCF formalism they allow an orbital description of degeneracy and quasidegeneracy of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital. With these operators, funnels of thermally forbidden Woodward-Hoffman reactions, as well as dissociations, can be described in a physically meaningful fashion by orbitalcorrelation diagrams.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560280604
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  • 10
    Digitale Medien
    Digitale Medien
    Ontogeny of the limb skeleton in Alligator mississippiensis: Developmental invariance and change in the evolution of archosaur limbs (1990)
    New York, NY : Wiley-Blackwell
    Journal of Morphology 203 (1990), S. 151-164 
    Details
    ISSN: 0362-2525
    Schlagwort(e): Life and Medical Sciences ; Cell & Developmental Biology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Medizin
    Notizen: Crocodilians and birds are the extant representatives of a monophyletic taxon known as archosaurs. Their limbs are highly derived in terms of reduction in number of skeletal elements in both the carpus and the tarsus. It is necessary to have a detailed description of crocodilian limb ontogeny to address the evolutionary issue dealing with the origin and organization of the avian limb. In this paper, we present an analysis of the early development of the crocodilian limb skeleton. Contrasting with earlier observations, we redefine the number and composition of carpal, tarsal, and phalangeal elements. This ontogenetic information is then used to introduce a revision of the homologies of the skeletal elements in the crocodilian limb. Some invariances are pointed out in the developmental organization of tetrapod limbs and this evidence serves to readdress several issues concerning the evolution of the avian limb. We present further embryological data in support of the hypothesis that digits 2-3-4 are the components of the wing skeleton in birds. In general, our comparative survey indicates that the elements that appear late in ontogeny are the ones lost in phylogeny. By comparing turtle (primitive) limb development with crocodilian and bird development, we propose a hypothesis in which the derived skeletal patterns found in crocodilians and birds have originated by a heterochronic process of paedomorphosis.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jmor.1052030204
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