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  • Atomic, Molecular and Optical Physics  (9)
  • 2005-2009
  • 1980-1984  (6)
  • 1975-1979  (3)
  • 1950-1954
Collection
Keywords
Publisher
Years
  • 2005-2009
  • 1980-1984  (6)
  • 1975-1979  (3)
  • 1950-1954
Year
  • 1
    Electronic Resource
    Electronic Resource
    Calculation of systems involving strong delocalized bonds within a modified PCILO framework. I. Valence-bond PCILO method (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 475-481 
    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 describing mesomer structures by the original PCILO method several problems may occur because of the use of localized bonds. A so-called VB-PCILO including a superposition of several mesomer boundary structures in the CI perturbation treatment will be proposed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250303
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  • 2
    Electronic Resource
    Electronic Resource
    A modified PCILO framework using the CNDO/Boyd-Whitehead parametrization (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 1055-1060 
    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 CNDO/BW modification of the CNDO/2 approximation was used within the PCILO framework. It was shown on some significant examples that all the good results of the original PCILO-CNDO/2 method can be reproduced by the modified version PCILO-CNDO/BW at least. Thus, preserving the quality of its results a computer-expense-reduced PCILO method is proposed for calculations on large molecular systems.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250610
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular electrostatic potentials from PCILO wave functions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1097-1105 
    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 molecular electrostatic potentials for several small molecules were investigated using PCILO wave functions at different stages of the perturbation expansion. The utility of the localized picture within the PCILO framework can be shown, even at zeroth order only. For simplicity the approximation of fixed standard bond polarities could be introduced in order to reproduce shape and values of the potential with a sufficient degree of accuracy.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200507
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  • 4
    Electronic Resource
    Electronic Resource
    Calculation of intermolecular interactions within the PCILO framework (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 909-916 
    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 PCILO method was used to calculate the intermolecular interaction of London-van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. The stabilization energies of the calculated supermolecules are: 0.85 kcal · mole-1 for the nonane dimer,4.15 kcal · mole-1 for the water dimer, and3.60 kcal · mole-1 for the butene-2-cis-Li+ complex.The analysis of the individual contributions of the energy reflects well the mechanism of the intermolecular interaction.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100519
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  • 5
    Electronic Resource
    Electronic Resource
    Steady states and quasienergies of a system in an oscillating field within the perturbation configuration interaction method (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 163-170 
    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 perturbation configuration interaction method is formulated for a system in an external oscillating field (PCILOSC). It is closely connected with the static PCILO method and can be used for the conformational analysis of molecules and molecular crystals with localized bonds in external fields.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190114
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  • 6
    Electronic Resource
    Electronic Resource
    Theoretical conformational analysis considering solvent effects (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 379-386 
    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 conformational structure of some biologically important compounds (formamide, 1-methyl-1,4-dihydronicotinamide, and chlorocholine) was examined using quantum-chemical methods. For each of the systems studied a theoretical model (supermolecule approximation, classical continuum model, or hydration shell model) was selected to estimate the influence of solvents on the conformational structure.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160217
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  • 7
    Electronic Resource
    Electronic Resource
    Calculation of periodic molecular systems with perturbed periodicity within the PCILO framework. I. Method (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 711-716 
    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: A method within the PCILO framework for the study of periodic molecular systems involving impurities is described regarding a one-dimensional chain. The calculation of the whole system is reduced to the calculation of subsystem pairs only. By use of the first-neighbor approximation only one or two subsystem pairs must be considered for subsystems with identical or differing surroundings, respectively. The procedure described yields the ground state energies and charge distributions of the subsystems.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210405
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  • 8
    Electronic Resource
    Electronic Resource
    Calculation of periodic molecular systems with perturbed periodicity within the PCILO framework. II. Model systems (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 1061-1067 
    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 energetic behavior of one-dimensional (HF)n and (H2O)n chains with added or inserted H2O or HF was studied by means of the PCILOPSI method presented in Part I. The results were compared with the ones by the original PCILO method. The stabilization energies are in good qualitative agreement; energy differences due to impurity effects even quantitatively agree. The results show that the PCILOPSI method is well suited for the study of perturbed periodic molecular systems.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250611
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  • 9
    Electronic Resource
    Electronic Resource
    PCILO calculations on hydrogen bonded complexes. Dimers involving second row atoms (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 805-811 
    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 PCILO method was used to study systems with the following types of intermolecular hydrogen bonds, involving 2nd row atoms: N…H—S, S…H—S, N…H—Cl, Cl…H—F, Cl…H—Cl, P…H—N, P…H—P, P…H—F, S…H—F.In all the cases calculated, the PCILO method yields an accurate qualitative description of the stabilization energies and to some extent quantitatively good agreement with reliable ab initio and experimental results. The corresponding equilibrium distances are in almost all cases smaller (up to 0.6 Å) than the ab initio values of the same compounds.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120504
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