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  • Computational Chemistry and Molecular Modeling  (332)
  • Magnetism
  • Physics
  • Wiley-Blackwell  (332)
  • American Physical Society (APS)
  • Springer Nature
  • 2015-2019
  • 1985-1989  (332)
  • 1988  (332)
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  • Wiley-Blackwell  (332)
  • American Physical Society (APS)
  • Springer Nature
  • Springer  (1)
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  • 2015-2019
  • 1985-1989  (332)
Year
  • 1
    Electronic Resource
    Electronic Resource
    Erratum (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 585-585 
    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.560330614
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical studies on conformational preferences of model modified nucleic acid base N6-(N-alanylcarbonyl) adenineNCL Communication No. 4069. (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 37-46 
    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: Conformational preferences of model modified nucleic acid base N6-(N-alanylcarbonyl) adenine, ac6Ade, have been investigated using the quantum chemical PCILO (perturbative configuration interaction using localized orbitals) method. The multidimensional conformational space has been searched using selected grid points formed by combining the various torsion angles that take favored values derived from energy variation with respect to each torsion angle individually.The preferred molecular structure is stabilized by an intramolecular hydrogen bond from N(11)H of the amino acid to N(1) of the adenine. The observed crystal structure conformations for the naturally occurring, anticodon adjacent, threonyl analogs, tc6Ade, correspond to the predicted most stable conformation for the model modified base ac6Ade. Three stable, low energy conformations differing in the orientations of the carboxyl group and the amino acid side chain are predicted within 1 kcal/mol of the most stable structure. The possible bifurcated hydrogen bonding of N(11)H with N(1) and either of the carboxyl oxygens is of minor significance.The indicated orientational flexibility for the carboxyl group and the amino acid side chain may enable convenient probing of the molecular environment, in the vicinity of the anticodon in tRNA, by the amino acid substituent, with only modest changes in energy stabilization.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340106
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  • 3
    Electronic Resource
    Electronic Resource
    Erratum (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 89-90 
    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.560340111
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  • 4
    Electronic Resource
    Electronic Resource
    A regular periodic table of the elements and its quantum mechanical requirement (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 107-119 
    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: By using the n + (1/2)l filling rule of the atomic Aufbau principle, where n is the principal quantum number and l is the azimuthal quantum number, a new periodic table is presented, its periods having, in order, 8, 18, 18, 32, 42, 50, … elements. The mentioned rule is proposed instead of the n + l rule (or Madelung's rule) which constitutes the quantum mechanical basis of the current periodic table and predicts periods having, in order, 2, 8, 8, 18, 18, 32, 32, 50, … elements. The new periodic table is called “regular” because its groups are formed according to a single rule (namely, the first elements of each period are placed in the same order as the elements of the preceding period), in contrast with the current periodic table, where no simple rule can be applied for the same purpose. The most characteristic feature of the regular periodic table is the fact that its groups are also related in a periodic manner.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340204
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  • 5
    Electronic Resource
    Electronic Resource
    Control over theoretical descriptions of atoms and molecules. An information theoretic approach to the automatic classification and systematic improvement of approximate wave functions (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 185-190 
    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 rigorous approach to the study of the quality of theoretical descriptions of atoms and molecules is proposed. Theoretical descriptions, i.e., collections of atomic or molecular properties obtained via quantum chemical methods, are associated with information quantities defined with respect to reference theoretical or experimental data. In this way the comparison of two theoretical descriptions is reduced to the comparison of the respective information quantities. An increase in information is interpreted as improvement of the theoretical description. The aforementioned approach should be useful in problems related to classifications and systematic improvements of approximate wave functions and consequently for comparing the performance of quantum chemical methods in calculations of atomic and molecular properties. This approach should also constitute a powerful tool for the construction of suitable basis sets for use in calculations of atomic and molecular properties.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340209
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  • 6
    Electronic Resource
    Electronic Resource
    Spin and charge densities from Hiller-Sucher-Feinberg identities. Test calculations for He, B, C, N, O, and F atoms and H2O, N2, and CH3 molecules (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 195-197 
    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
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340212
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  • 7
    Electronic Resource
    Electronic Resource
    Fifth-order constant denominator perturbation therory within a localized bond model: Contributions from single and double excitations (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 497-527 
    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 Fifth-order constant denominator perturbation treatment of all single and double excitations occuring in the third-order perturbation wave function is presented for the perturbation configuration interaction using localized orbitals (PCILO) method. Contributions from triple and quadruple excitations which decay back to singles and doubles at third order are automatically included in this theory. This method is computationally very fast, with an execution speed proportional to N3, Where N is the number of orbitals present. A [2,1] Padé approximate involving only singles and doubles contributions through to fifth order is shown to be remarkably accurate.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330604
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  • 8
    Electronic Resource
    Electronic Resource
    Hall transformation of exp( - r): Correction of the results (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 563-566 
    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: Owing to an error in his determination of the repulsion integral and the kinetic energy. Hall's results [1] for the ground state of atomic two-electron systems are wrong. Here these results have been corrected. For Z ≤ 5, the results have been obtained by determining the pertinent integrals numerically: but for Z ≥ 5, these can be found sufficiently accurately from Z expansions.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330608
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  • 9
    Electronic Resource
    Electronic Resource
    Ab-initio calculation of resonance states of H2O (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 567-576 
    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: In a dissociation attachment experiment of water, three peaks were observed at 7,9, and 12 eV. The origin of the third peak has been believed to be 2B2. However, the calculated energy of this state is 0.6 eV higher than the experimental value. This discrepancy is quite large compared with the case of the lower two peaks. In this study we propose new candidates for resonant states responsible for the third peak. The configurations considered are (3a1)-1(3pa1)2, (3a1)-1(3pb1)2, (3a1)-1(3pb2)2, (3a1)-1(3pa1)1(3pb1)1, (3a1)-1(3pb2)1(3pa1)1, and (3a1)-1(3pb2)1(3pb1)1 which have the parent state (3a1)-1(3pa1)1, (3a1)-1(3pb1)1, or (3a1)-1(3pb2)1. The energy levels arising from these configurations are calculated by a method of configuration interaction. A Few resonance states, which could be responsible for the third peak, are found. New decay process of these states are proposed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330609
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  • 10
    Electronic Resource
    Electronic Resource
    The sequential product of geminals and the ground states of some atoms (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 9-14 
    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: By means of the SPG function which is associated with an extreme point of the set of N-representable second-order reduced density matrices, an attempt is made to perform the calculations of the ground states of some atoms with four electrons such as Be. The results show that the SPG function is as suitable as the well-known AGP function for approximating the ground states of atoms and molecules.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340103
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