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  • Articles: DFG German National Licenses  (11)
  • Computational Chemistry and Molecular Modeling  (11)
  • 1
    Electronic Resource
    Electronic Resource
    Comparison of two perturbation methodsResearch supported in part by grants from the National Research Council of Canada and the Ontario Department of University Affairs. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 519-527 
    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: Polikanov's perturbation method for the solution of the radial Schrödinger equation is shown to be equivalent to the usual Rayleigh-Schrödinger method but with full normalization instead of intermediate noralization. The energy corrections are shown to be the same to all orders. The computational advantages of Polikanov's method are discussed. The method is illustrated by considering the two-electron ions in the Hartree-Fock approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040506
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Anomeric effect in phosphate moieties of carbohydrates: An Ab initio study (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 181-194 
    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: Ab initio SCF MO calculations at the STO-3G level have been carried out on CH2OHOPO3-H and CH2OHOPO32-, which have been considered as model systems for the Cl-phosphate moiety of sugars. The results predict higher anomeric energy for the phosphate moiety at Cl atom of pyranosides. Also a trans arrangement of the exocyclic O - P bond is preferred rather than a gauche arrangement, thus exhibiting a reverse exo-anomeric effect. A complete potential energy map has been constructed for CH3OPO3-H, a model system for C6-phosphate moiety. It is seen that the bond angle optimization brings down the relative energies of various conformations. The effect of the phosphate group on the preferred conformation of phosphate containing polysaccharides is also discussed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270209
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  • 3
    Electronic Resource
    Electronic Resource
    Electron momentum distributions from valence-bond wave functions (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 105-113 
    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: Momentum densities obtained from the Heitler-London (HL) wave functions for diatomic molecules and those from the corresponding valence-bond (VB) wave functions including ionic terms are compared. In each case they shown maxima in the direction perpendicular to the bond. However, the dependence of momentum densities on mutual orientations of the two electronic momenta is quite complex in the latter case. The improvement in the Compton profile on including the ionic terms is illustrated with the example of H2. The momentum denmsities obtained from the VB wave function constructed from orthogonalized atomic orbitals (OAO) have also been examined. The HL wave function with OAOS leads to the same momentum distribution as the repulsive state HL wave function constructed from overlapping AOS.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120110
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  • 4
    Electronic Resource
    Electronic Resource
    Conformational analysis of some mannose-containing and milk oligosaccharides: Correlation of their shape with inhibitory properties in antigen/antibody interactions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 99-121 
    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: Possible conformations of two mannotetraoses and several milk oligosaccharides have been studied by an energy minimization procedure using semi-empirical potential functions. Changes in the terminal residue at the reducing end (cyclic to acyclic form) of these molecules do not affect the favored conformations of the remaining oligosaccharide moiety. However, differences in the overall shape of the native and reduced forms of the mannotetraose, mannose α(1-3) mannose α(1-2) mannose α(1-2) mannose are much less marked than between the native and reduced forms of lacto-N-tetraose. These differences are related to the effectiveness of the native forms as inhibitors of antibodies produced using synthetic antigens. Changes in the linkage of the residues at the nonreducing end of these molecules affect significantly the overall shape of these molecules. These differences also are related to their effectiveness as inhibitors. In the fucose-containing milk oligosaccharides the additional fucose residues only restrict the orientation of the backbone tetrasaccharide and do not push it into a totally new conformation. The fucose residues come on a surface of the molecule which is away from the region which may be important for binding. The present studies show that it is the overall shape of the molecule which is important in determining its inhibitory properties and give information as to how best to use the immune method for identification of unknown oligosaccharide sequences by specially prepared antibodies.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200111
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  • 5
    Electronic Resource
    Electronic Resource
    Perturbation treatment of the Hartree-Fock equations of 1s2p3s 4Pθ state of the lithium isoelectronic sequence (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 561-568 
    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 first order Hartree-Fock equations of the 1s2p3s 4P0 state of the three-electron atomic systems have been solved exactly. These solutions are used to evaluate Hartree-Fock energy up to third order with high accuracy. The third order Hartree-Fock energies for Li to Ne7+ are compared with those derived from experiment and other theoretical calculations.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120314
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  • 6
    Electronic Resource
    Electronic Resource
    The application of simulated annealing to problems of molecular mechanics (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 611-617 
    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 results of applying the simulated annealing method to find the lowest energy structure of the decane molecule are analyzed. The algorithm is found to be both efficient and economical. Some preliminary results are presented for a molecule of biochemical interest, Met-enkephalin.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340865
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  • 7
    Electronic Resource
    Electronic Resource
    Electric-field gradients and magnetic hyperfine parameters of square-pyramidal [M(CN)5]3- (M = Co, Rh, and Ir) complexes (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 54 (1995), S. 381-392 
    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: Density functional self-consistent spin-polarized calculations with the discrete variational method were performed to obtain the electronic structure of the paramagnetic complexes [Co(CN)5]3-, [Rh(CN)5]3-, and [Ir(CN)5]3- of square-pyramidal geometry. All electrons were kept in the variational space. Electric-field gradients and magnetic hyperfine parameters at the metal site were computed with the molecular charge and spin densities obtained and compared with experimental values derived by electron paramagnetic resonance. It was found that the Fermi interaction is critically dependent on the angle between the axial and equatorial CN ligands. © 1995 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560540607
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  • 8
    Electronic Resource
    Electronic Resource
    The coupled-cluster method in high sectors of the Fock space (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 55 (1995), S. 127-132 
    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 coupled-cluster method is applied to high sectors of the Fock space (up to five electrons outside a closed shell). Ionization potentials and excitation energies are calculated for atomic N, O, F, P, and S and their ions. The effect of virtual triple excitations is included, exactly or at several levels of appoximation. These terms are important for accurate results in the high sectors. © 1995 John Wiley & Sons, Inc.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560550207
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  • 9
    Electronic Resource
    Electronic Resource
    Relativistic effects on the electronic structure and bonding of [Ir(CN)5]3- (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 471-479 
    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: Four-component relativistic and nonrelativistic molecular orbital calculations were performed for the covalent paramagnetic complex [Ir(CN)5]3-, employing the self-consistent discrete variational method, in the framework of density functional theory. Relativistic effects on the electronic structure and chemical bonding are discussed by comparison of relativistic and nonrelativistic one-electron energy levels, populations, and bond orders. The influence of relativistic effects on calculated absorption energies of the electronic spectrum is briefly assessed. © 1996 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 10
    Electronic Resource
    Electronic Resource
    Related upper and lower bounds to atomic binding energies (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 46 (1993), S. 675-688 
    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 method proposed by Singh for the calculations of lower bounds to atomic binding energies has been generalized to encompass upper bounds as well. The result is a pair of related matrix eigenvalue problems, constructed from similar sets of basic matrix elements, with the solution of one yielding the tower bound, and of the other, the upper bound. The upper bounds are identical to those calculated by the Rayleigh-Ritz method, which can be useful when the inversion of the normalization matrix is ill-conditioned. The lower bounds are comparable with the best available in the literature. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560460602
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