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  • Humans  (15)
  • Computational Chemistry and Molecular Modeling  (7)
  • CYBERNETICS
  • Horizontal to vertical spectral ratio
  • Modelling
  • 2015-2019  (7)
  • 2000-2004  (11)
  • 1985-1989  (12)
  • 1975-1979  (3)
  • 1
    Electronic Resource
    Electronic Resource
    Lattice dynamics with second-neighbor interactions. III. Green's matrix (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 189-211 
    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 theory of pth-order singular differential equations is adaptable to the study of the system of recurrence relations occurring in the problem of a one-dimensional chain with pth-neighbor interactions. By using Green's formula, a mapping is defined between the space Vn of eigenvectors to the dynamical matrix and the symplectic space V2p of boundary conditions for the recurrence equations. The properties of the resolvent are obtained from an analysis of the solutions of a system of inhomogeneous equations and Green's matrix is constructed for the case of standard Sturm-Liouvilletype boundary conditions. The Weyl surface is discussed and its properties used for the construction of square summable sequences which in turn can be employed in expansion formulas. The generalization of Weyl's m-function in the second-order case (p = 1) becomes for p ≥ 2 a p × p matrix M(λ), where λ is a complex parameter. The imaginary part Im {M(λ)} is related to the spectral properties and serves as basis for the discussion of different concepts of spectral density for the normal modes of lattice dynamical problems. An important practical result is the equation M = -Ψa-1Φa valid in the limit point case, generalizing the corresponding second-order formula.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110202
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  • 2
    Electronic Resource
    Electronic Resource
    Using group (or Loge) functions to explore the transferability of chemical bonds (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 415-425 
    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 transferability of bonds in a set of small molecules has been explored. The molecular wave-functions have been calculated from the group (or loge) function method, via a construction based on Gaussian functions. The transferability is very good and the effect of lone pairs on adjacent bonds has been analysed. Furthermore, a very simple procedure has been proposed to estimate the frontiers of the bonds.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110305
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  • 3
    Electronic Resource
    Electronic Resource
    Surface states in deformed and perturbed diatomic crystals (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 553-561 
    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 electronic properties of a one-dimensional diatomic crystal have been analyzed by using the MO-LCAO method in the tight binding approximation, with mathematical techniques involved in setting up and solving difference equations. The approach gives the exact sets of analytic solutions for both localized and nonlocalized states. The theory of surface states is developed as a characteristic value problem. To illustrate the method the surface states for a semiinfinite crystal which contains a local imperfection at the surface were examined. It appears that this method has advantages over previous methods developed to solve surface problems in crystalline lattices.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360503
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  • 4
    Electronic Resource
    Electronic Resource
    Lattice dynamics with second neighbor interactions. II. Green's formula (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 191-216 
    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 satisfactory definition of spectral density for the normal modes of lattice dynamics problems requires the study of singular recurrence relations which is carried out in detail for one-dimensional chains with pth neighbor interactions. The relationship of transfer matrices to the dynamical matrix is explored in order to obtain Green's formula. By using Green's formula, a mapping is defined between Vn, whose basis is formed from the normal modes of vibration of an n-particle chain, and V2p, which is the space of boundary conditions for the recurrsion equations. Most of the properties of this mapping may be deduced from a symplectic bilinear form in V2p which is associated with the Hermitean inner product in Vn. This symplectic form defines a geometry which is invariant under the recursion relation, as well as canonical initial and boundary conditions, and a maximal isotropic subspace which may be used to determine square summability of the normal modes and the spectral density in the limit as the number of particles becomes infinite.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100202
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  • 5
    Electronic Resource
    Electronic Resource
    Approximate solutions of Heisenberg Hamiltonians (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 903-925 
    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: Even when each atom of a 2n-center cluster or molecule only brings one active electron in one atomic orbital, the size of the Heisenberg Hamiltonian matrix increases as C2nn. Simple truncations of this matrix would result in size consistence defects, as evident from the isomorphism between Heisenberg and configuration interaction (CI) matrices. Geometry-dependent Heisenberg Hamiltonians derived from accurate ab initio calculations on the two-center systems have proved to be very efficient for conjugated hydrocarbons and for alkali metals; in order to apply this approach to intermediate size systems (10-20 centers), a rational procedure is proposed consisting of the selection of a truncated set of determinants (of low energy) and a dressing of the truncated Hamiltonian matrix under the perturbation of the other determinants. The second order dressing is analogous to a so-called “shift Bk procedure” or Generalized Degenerate Perturbation theory and is weakly dependent on an E0 parameter. Tests performed on various 8- and 10-atom systems show the accuracy of the procedure. An iterative selection of the truncated basis set and proper choices of the E0 values allow one to obtain the whole lower part of the spectrum. The calculated geometries are satisfactory. Some preliminary applications are reported concerning the C12H14 dodecahexene linear chain, perfectly fitting with previous extrapolations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310606
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  • 6
    Electronic Resource
    Electronic Resource
    Study of a medium-size biological molecular association by means of a pair potential semiempirical approach: β-carboline-lumiflavin (1985)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 6 (1985), S. 441-446 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The molecular association between some substituted β-carbolines and a model flavin, lumiflavin, has been studied by means of a semiempirical approach proposed by Fraga based on a 1/R expansion of atom-atom pair potentials. Only stacked minima have been considered because of their possible biological interest. The calculations characterize 15 different minimum stacked conformations, most of them occurring in the complexes considered. The structural and energetic effects of 1-Me, 6-OH and 7-OH substituents of β-carboline are discussed. An equilibrium conformation involving geometric overlap between the pteridinic portion of flavin and the indole group of β-carboline is predicted to be the most characteristic structure of the complexes. The recognition of this feature can serve to check the effect of substituents and substitution sites of β-carboline in its association complexes.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540060512
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  • 7
    Electronic Resource
    Electronic Resource
    The tautomerism of 1,2,3-triazole, 3(5)-methylpyrazole and their cations (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 10 (1989), S. 426-433 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The annular tautomerism of 1,2,3-triazole and 3(5)-methylpyrazole is discussed by means of a combination of theoretical calculations and experimental (ICR) gas-phase basicities and acidities. In the gas phase 1,2,3-triazole exists as the 2H-tautomer, whereas both tautomers of 3(5)-methylpyrazole are of similar energy. The solvent effects on these prototropic equilibria are discussed taking into account solvent properties as polarity/polarizability, acidity, and basicity. In nonhydrogen bonding solvents, the difference in dipole moments between both tautomers plays a role that has usually been underestimated.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540100318
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  • 8
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    A numerical experiment on the horizontal to vertical spectral ratio in flat sedimentary basins (2001)
    In:  Pure and Applied Geophysics, Stuttgart, Pergamon, vol. 158, no. 12, pp. 2451-2461, pp. 2316, (ISSN: 1340-4202)
    Details
    Publication Date: 2001
    Keywords: Modelling ; Horizontal to vertical spectral ratio ; Nakamura ; Spectrum ; noksp ; PAG ; Luzon ; Sanchez ; Aleman
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    BIBLIOGRAPHY SEISMOLOGY
  • 9
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    Three-dimensional simulation of ground motion in the Zafarraya Basin (Southern Spain) up to 1.335 Hz under incident plane waves (2004)
    In:  Geophys. J. Int., Stuttgart, Pergamon, vol. 156, no. 3, pp. 584-594, pp. 2316, (ISSN: 1340-4202)
    Details
    Publication Date: 2004
    Keywords: Three dimensional ; Modelling ; Site amplification ; Boundary Element Method ; Inelastic ; Quality factor ; Micro-tremor (seismic noise) ; GJI ; Luzon, ; Sanchez-Sesma, ; Ortiz-Aleman ; boundary ; element ; method, ; inelastic ; waves, ; local ; seismic ; effects ; numerical ; modelling, ; 3-D ; propagation ; SRICHWALSKI
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    BIBLIOGRAPHY SEISMOLOGY
  • 10
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    Simulation of the seismic response of sedimentary basins with vertical constant-gradient of velocity (2004)
    In:  Pure and Applied Geophysics, Stuttgart, Pergamon, vol. 161, no. 7, pp. 1533-1547, pp. 2316, (ISSN: 1340-4202)
    Details
    Publication Date: 2004
    Keywords: Synthetic seismograms ; Modelling ; Site amplification ; Velocity depth profile ; Earthquake engineering, engineering seismology ; Earthquake hazard ; PAG ; Fernandez ; Luzon ; Ramirez ; Sanchez ; Ramirez
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    BIBLIOGRAPHY SEISMOLOGY
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