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  • Analytical Chemistry and Spectroscopy  (1)
  • Atomic, Molecular and Optical Physics  (1)
  • Wiley-Blackwell  (2)
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  • Wiley-Blackwell  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    PCB method applied to material design - computer-aided synthesis of BiPbSrCaCuOF superconductor (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 439-443 
    Details
    ISSN: 0886-9383
    Keywords: Pattern recognition ; Principal component analysis ; Inverse mapping ; Optimization ; Material design ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An inverse mapping method called PCB (principal component backing), in which the point representing an unknown sample from a low-dimensional principal component subspace is back-projected to the high-dimensional original feature space, is proposed. Two sorts of boundary conditions, non-linear inverse mapping and linear inverse mapping, are used to obtain an accurate solution in the PCB method. The method is applied to the material design of high-Tc superconductors, predicting the composition and process conditions for the synthesis of F-doped Bi-based materials. Samples in the ‘optimal’ region with the highest Tc of the Bi-based ceramics have been predicted.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180080608
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  • 2
    Electronic Resource
    Electronic Resource
    A new boundary treatment: HF surface potential model applied to solid-state cluster calculations (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 54 (1995), S. 89-92 
    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 new boundary treatment, a Hartree-Fock (HF) surface potential model, is proposed to deal with the surface effect in the solid-state cluster calculations using the LCAO-MO-SCF ab initio method. The surface potential arises from one or more atoms, which have no basis function and are added to the calculated cluster system. These atoms are placed in such sites so that the HF potential field of the calculated system should possess a point-group symmetry. The surface potential could be found by the corresponding HF potential using a symmetry operator. The fact that a rather symmetric electronic structure of the asymmetric cluster YBa2CuZn2O7 is obtained using the HF surface potential shows that the surface effect in the cluster calculations could be neutralized to a great extent. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560540203
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