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  • 1995-1999  (4)
  • 1950-1954  (1)
  • Computational Chemistry and Molecular Modeling  (2)
  • clustering  (2)
  • Chemistry
  • Human mortality
  • Inorganic Chemistry
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Material
Years
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    The conjunctive model of hierarchical classes (1995)
    Springer
    Psychometrika 60 (1995), S. 505-521 
    Details
    ISSN: 1860-0980
    Keywords: clustering ; partial order ; hierarchical classes ; conjunction ; disjunction ; two-way two-mode data
    Source: Springer Online Journal Archives 1860-2000
    Topics: Psychology
    Notes: Abstract This paper describes the conjunctive counterpart of De Boeck and Rosenberg's hierarchical classes model. Both the original model and its conjunctive counterpart represent the set-theoretical structure of a two-way two-mode binary matrix. However, unlike the original model, the new model represents the row-column association as a conjunctive function of a set of hypothetical binary variables. The conjunctive nature of the new model further implies that it may represent some conjunctive higher order dependencies among rows and columns. The substantive significance of the conjunctive model is illustrated with empirical applications. Finally, it is shown how conjunctive and disjunctive hierarchical classes models relate to Galois lattices, and how hierarchical classes analysis can be useful to construct lattice models of empirical data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02294326
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Indclas: A three-way hierarchical classes model (1999)
    Springer
    Psychometrika 64 (1999), S. 9-24 
    Details
    ISSN: 1860-0980
    Keywords: binary data ; clustering ; hierarchical classes ; individual differences ; set-theoretical relations ; three-way three-mode data
    Source: Springer Online Journal Archives 1860-2000
    Topics: Psychology
    Notes: Abstract A three-way three-mode extension of De Boeck and Rosenberg's (1988) two-way two-mode hierarchical classes model is presented for the analysis of individual differences in binary object × attribute arrays. In line with the two-way hierarchical classes model, the three-way extension represents both the association relation among the three modes and the set-theoretical relations among the elements of each model. An algorithm for fitting the model is presented and evaluated in a simulation study. The model is illustrated with data on psychiatric diagnosis. Finally, the relation between the model and extant models for three-way data is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02294316
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Über die graphische Darstellung des Verdampfungsgleichgewichtes idealer ternärer Systeme (1954)
    Weinheim : Wiley-Blackwell
    Chemie Ingenieur Technik - CIT 26 (1954), S. 325-326 
    Details
    ISSN: 0009-286X
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In der Literatur werden mit Destillationslinien zwei verschiedene Arten von Linien bezeichnet, durch welche das Verdampfungsgleichgewicht dargestellt werden kann. Für beide Kurvenarten werden Gleichungen angegeben und die Besonderheiten diskutiert, die sich für solche ideale Systeme ergeben, bei denen die Quotienten aus den Dampfdrucken der Komponenten im betrachteten Gebiet als temperaturunabhängig angesehen werden können.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cite.330260605
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Multidimensional free-energy calculations using the weighted histogram analysis method (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 1339-1350 
    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 recently formulated weighted histogram analysis method (WHAM)1 is an extension of Ferrenberg and Swendsen's multiple histogram technique for free-energy and potential of mean force calculations. As an illustration of the method, we have calculated the two-dimensional potential of mean force surface of the dihedrals gamma and chi in deoxyadenosine with Monte Carlo simulations using the all-atom and united-atom representation of the AMBER force fields. This also demonstrates one of the major advantages of WHAM over umbrella sampling techniques. The method also provides an analysis of the statistical accuracy of the potential of mean force as well as a guide to the most efficient use of additional simulations to minimize errors. © 1995 John Wiley & Sons, Inc.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540161104
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Gradient SHAKE: An improved method for constrained energy minimization in macromolecular simulations (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 1351-1356 
    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: Current macromolecular energy minimization algorithms become inefficient and prone to failure when bond length constraints are imposed. They are required to relieve steric stresses in biomolecules prior to a molecular dynamics simulation. Unfortunately, the latter often require constraints, leading to difficulties in initiating trajectories from unconstrained energy minima. This difficulty was overcome by requiring that the components of the energy gradient vanish along the constrained bonds. The modified energy minimization algorithm converges to a lower energy in a fewer number of iterations and is more robust than current implementations. The method has been successfully applied to the Dickerson DNA dodecamer, CGCGAATTCGCG. © 1995 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540161105
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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