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  • 1980-1984  (225)
  • 1880-1889
  • 1840-1849
  • Computational Chemistry and Molecular Modeling  (225)
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1643-1652 
    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 and the molecular electrostatic potential of the β-carbolines are studied using ab initio STO-3G wave functions. The analysis was done from the point of view of a previous model built with monoamine oxidase substrates and irreversible inhibitors. The results confirm the usefulness of the model and make it possible to propose new precision to the molecular electrostatic potential patterns needed to have monoamine oxidase inhibitory activity.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 831-841 
    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 this review we briefly outline the model developed by Collins and co-workers [T. C. Collins, A. B. Kunz, and R. S. Weidman, Recent Advances in Quantum Theory of Polymers, J. M. Andre et al., Eds., Lecture Notes in Physics (Springer-Verlag, New York, 1979), Vol. 113, p. 240; T. C. Collins, M. Seel, J. J. Ladik, M. Chandrasekhar, and H. R. Chandrasekhar, Phys. Rev. B 27, 140 (1983)] for CdS and CuCl. The model should be applicable to organic semi-conductors. It is the outgrowth of the work of Little [W. A. Little, Phys. Rev. 134, 1416A (1964)], Devreese et al. [J. T. Devreese, A. B. Kunz, and T. C. Collins, Solid State Commun. 11, 673 (1972)] and a large amount of literature concerning He3 p-state [A. J. Leggett, Rev. Mod. Phys. 47, 331 (1975)]. This model is built around calculated band structures and the polarization of the valence band by conduction electrons at moderately high impurity concentrations. We extend the model to include both singlet and triplet paired spin states. The parallel paired states contribute a paramagnetic term to the susceptibility, and we discuss the conditions for this term to dominate over the diamagnetic term.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 415-428 
    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 Fock generating function method is employed for the separation of spin variables into two-particle transition density matrices. Their spatial components introduced by McWeeny are expressed through Schrödinger's coordinate wave functions. Some nontrivial integral relations between these components and the charge and transition spin density matrices are obtained. The interrelation between the mentioned spatial components and the Matsen-Poshusta symmetrized density matrices of an arbitrary spatial function is found.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1221-1227 
    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: 1 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 33-42 
    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 analysis of nonstationary processes, taking place in exciton systems in consequence of the nonconservation of the number of elementary excitations, is presented and it is pointed out to a new possibility of light-energy capturing which exists in ecological systems due to the nonconservation of excitons. It is shown that, due to the nonconservation, the one-dimensional molecular chain is able to capture permanently the light energy of the order of 50 keV to 5 MeV. A part of the captured energy is expected to have a role in internal bioprocesses. It is also shown that the system is a seat where the processes of continuous creations and annihilations of pairs of excitons having opposite momenta take place with a probability of the order of 10-4 to 10-2. Further investigations would allow to identify biological phenomena caused by those processes.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 75-82 
    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 quantum-field theory techniques and the boson transformation method, we study systems that exhibit macroscopic ordered states. As an illustration, we apply the method to the study of superconducting systems by taking into account the quantization of the vector potential. The results of a dynamical calculation, performed in the pair approximation, are presented. The Higgs phenomenon is also discussed in the framework of a fully quantum theory.
    Type of Medium: Electronic Resource
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  • 7
    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: Ab initio calculations within the minimal basis set of STO-4LGTO have been carried out on molecules of type H3MX (M = Si, C; X = H, NH2, OH, F). The influence of the MH3-group inversion on the electronic structure of these compounds has been investigated and illustrated by MO electron density maps. The ability of the central atom to form an additional bond has been estimated with the help of calculations on the complexes of these molecules with the hydrogen negative ion. The complexes of type [H4SiX]- have been found to be more stable than their unbonded components. The [H4CX]- complex formation has not proved to be advantageous.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1221-1221 
    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
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 251-258 
    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 practical scheme for the calculation of excited states of the same symmetry as a given reference state is outlined in the context of the Hartree-Fock method. In order to prevent the excited state from “collapsing” into a lower-lying state, the prediagonalized Fock matrix is diagonalized in a restricted subspace, deleting the component associated with the orbital which participates in the excitation. Computationally, the deletion is accomplished by means of a “big shift” of the associated diagonal element of the prediagonalized Fock matrix. The resulting wave function will not be fully relaxed, but can be shown to be orthogonal to the reference state. The method has been implemented in a molecular UHF program. Applications to the 4σg-1 hole state of CO and to an excited state of the CuCl42- ion are reported.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 433-438 
    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 experimental data on a series of 11,11-disubstituted methane-[10]annulenes and 11,11-disubstituted tricyclo[4,4,1,01,6]undeca-2,4,7,9-tetraenes allow the estimation of the molecular geometry along the ring closure reaction path for the parent hydrocarbon. Ab initio calculations of the energy as a function of the reaction coordinate indicate the existence of two minima corresponding to the open and closed structures.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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