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  • Engineering General  (18)
  • 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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    Paper (German National Licenses)
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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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    Paper (German National Licenses)
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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
    Optimum synthesis of linkages with autocorrelation concept (modified least squares technique) (1983)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 19 (1983), S. 1537-1547 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Correlation is a measure of similarity between two functions. When two functions are exactly similar and equal, the correlation between them is maximum. The correlation concept can be used for system design, e.g. the four-bar mechanism, the slider crank mechanism, etc. The motion generated by four-bar linkage can be expressed as a function of link dimensions, input and output angles. The product of generated function and desired function gives correlation. The best possible design would be when the deviation of actual correlation from its maximum value (i.e. 100 per cent correlation) is least. This concept, in fact, leads to a modified least squares approach and based on this an objective function is formulated and minimized to give link dimensions. The results obtained are better than the least squares technique, and this is illustrated through different numerical examples.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620191011
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  • 8
    Electronic Resource
    Electronic Resource
    A posteriori error analysis and adaptive processes in the finite element method: Part II - adaptive mesh refinement (1983)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 19 (1983), S. 1621-1656 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This is a paper presented in two parts dealing respectively with error analysis and adaptive processes applied to finite element calculations. Part I contains the basic theory and methods of deriving error estimates for second-order problems. Part II of the paper deals with the strategy for adaptive refinement and concentrates again on the p-convergent methods. It is shown that an extremely high rate of convergence is reached in practical problems using such procedures. Applications to realistic stress analysis and potential problems are presented.
    Additional Material: 18 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620191104
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  • 9
    Electronic Resource
    Electronic Resource
    A posteriori error analysis and adaptive processes in the finite element method: Part I - error analysis (1983)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 19 (1983), S. 1593-1619 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This is a paper presented in two parts dealing respectively with error analysis and adaptive processes applied to finite element calculations. Part I contains the basic theory and methods of deriving error estimates for second-order problems. Part II of the paper deals with the strategy for adaptive refinement and concentrates on the p-convergent methods. It is shown that an extremely high rate of convergence is reached in practical problems using such procedures. Applications to realistic stress analysis and potential problems are presented.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620191103
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  • 10
    Electronic Resource
    Electronic Resource
    Combined convection in an annulus applied to a thermal storage problem (1985)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 21 (1985), S. 691-711 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In a solar energy application involving thermal storage, one of the heat transfer situations is that of combined convection in vertical annuli for rather complex wall thermal boundary conditions. Predictive data of a high order of reliability are needed for incorporation within the suite of programs treating the whole problem.The program reported here treats the complete equations for combined free and forced convection in a vertical annulus. It allows for viscosity and density variation with temperature, and a variable heat flux or temperature at the walls. It was developed from a similar program for circular tubes.Comparisons are made with published data for velocity profiles and heat transfer performance. These are good, and show the step-wise energy balance method is necessary and valid.The strategy of generation of the required data is explained, together with sample output. These data are themselves analysed computationally; the performance equations agree with original predictions typically to within ± 11 per cent, with a standard deviation of around 2 per cent.The working fluid is water with 37 per cent ethylene glycol. Upward heated and downward cooled flows give aided combined convection. For the given design, laminar flow is predicted for the Reynolds number range 1800-2200.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620210409
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