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  • Artikel: DFG Deutsche Nationallizenzen  (66)
  • 1
    ISSN: 1520-5126
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Amsterdam : Elsevier
    Carbohydrate Research 193 (1989), S. 1-8 
    ISSN: 0008-6215
    Quelle: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 45 (1989), S. 112-114 
    ISSN: 1600-5759
    Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 697-701 
    ISSN: 1600-5724
    Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Notizen: It is assumed that a crystal structure P1 is fixed and that the 31 non-negative numbers R1, R2, . . ., R6; R12, R13, . . ., R56; R123, R124, . . ., R156 are also specified. The random variables (vectors) h, k, 1, m, n, p are assumed to be uniformly and independently distributed in the regions of reciprocal space defined by and |Eh| = R1, |Ek| = R2, . . . , |Ep| = R6; (1) |Eh + k| = R12, |Eh + l| = R13, . . . , |En + p| = R56; (2) |Eh + k + l| = R123, |Eh + k + m| = R124, . . . , |Eh + n + p| = R156; (3) and h + k + l + m + n + p = 0. (4) Then the structure invariant φ = φh + φk + φl + φm + φn + φp, as a function of the primitive random variables h, k, l, m, n, p, is itself a random variable, and its conditional probability distribution, given (1), (2) and (3), is derived from the main result of the previous paper [equation (3.1); Fortier & Hauptman (1977). Acta Cryst. A33, 694-696.] and compared with the distribution when only (1) is given. The distribution leads to estimates for cos φ in terms of the 31 magnitudes (1), (2) and (3).
    Materialart: Digitale Medien
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  • 5
    Digitale Medien
    Digitale Medien
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 829-833 
    ISSN: 1600-5724
    Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Notizen: It is assumed that a crystal structure in P{\bar 1} is fixed and that the 15 non-negative numbers R1, R2, R3, R4, R5; R12, R13, R14, R15, R23, R24, R25, R34, R35, R45 are also specified. The random vector (h, k, l, m, n) is assumed to be uniformly distributed over the subset of the fivefold Cartesian product W × W × W × W × W of reciprocal space W defined by |Eh| = R1, |Ek| = R2, |El| = R3, |Em| = R4, |En| = R5; (1) |Eh + k| = R12, |Eh + l| = R13, |Eh + m| = R14, |Eh + n| = R15, |Ek + l| = R23 |Ek + m| = R24, |Ek + n| = R25, |El + m| = R34, |El + m| = R35, |Em + n| = R45; (2) and h + k + l + m + n = 0. (3) Then the structure invariant (φ = φh + φk + φl + φm + φn, (4) as a function of the primitive random variables h, k, l, m, n, is itself a random variable, and its conditional probability distribution, given (1) and (2), is derived. The distribution yields reliable estimates for large numbers of quintets φ in terms of the 15 magnitudes (1) and (2).
    Materialart: Digitale Medien
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  • 6
    Digitale Medien
    Digitale Medien
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 572-575 
    ISSN: 1600-5724
    Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Notizen: It is assumed that a crystal structure in P1 is fixed and that the random variables (vectors) h, k, l, m, n are uniformly and independently distributed over the subset of reciprocal space defined by h + k + l + m + n = 0. Then the 15 structure factors Eh, Ek, El, Em, En, Eh + k, Eh + l, Eh + m, Eh + n, Ek + l, Ek + m, Ek + n, El + m, El + n, Em + n as functions of the primitive random variables h, k, l, m, n, are themselves random variables, and their joint probability distribution is found. This distribution plays the central role in the theory and estimation of the five-phase structure invariants φh + φk + φl + φm + φn.
    Materialart: Digitale Medien
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  • 7
    Digitale Medien
    Digitale Medien
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 694-696 
    ISSN: 1600-5724
    Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Notizen: It is assumed that a crystal structure in P1 is fixed and that the random variables (vectors) h, k, l, m, n, p are uniformly and independently distributed over the subset of reciprocal space defined by h + k +l + m + n + p = 0. Then the 31 structure factors Eh, Ek, . . . ., Ep; Eh + k, Eh + l, . . ., En + p; Eh + k + l, Eh + k + m, . . ., Eh + n + p, as functions of the primitive random variables h, k, l, m, n, p, are themselves random variables, and their joint probability distribution is found. This distribution plays the central role in the theory and estimation of the six-phase structure invariant φh + φk + φl + φm + φn + φp
    Materialart: Digitale Medien
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  • 8
    Digitale Medien
    Digitale Medien
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 575-580 
    ISSN: 1600-5724
    Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Notizen: It is assumed that a crystal structure in P1 is fixed and that the 15 non-negative numbers R1, R2, R3, R4, R5; R12, R13, R14, R15, R23, R24, R25, R34, R35, R45 are also specified. The random variables (vectors) h, k, l, m, n are assumed to be uniformly and independently distributed in the regions of reciprocal space defined by |Eh| = R1, |Ek| = R2, |El| = R3, |Em| = R4, |En| = R5; (1) |Eh + k| = R12, |Eh + l| = R13, |Eh + m| = R14, |Eh + n| = R15, |Ek + l| = R23, |Ek + m| = R24, |Ek + n| = R25, |El + m| = R34, |El + n| = R35, |Em + n| = R45: (2) and h + k + l + m + n = 0. (3) Then the structure invariant φ = φh + φk + φl + φm + φn, as a function of the primitive random variables h, k, l, m, n, is itself a random variable, and its conditional probability distribution, given (1) and (2), is derived. The distribution leads to estimates for cos φ in terms of the 15 magnitudes (1) and (2).
    Materialart: Digitale Medien
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  • 9
    Digitale Medien
    Digitale Medien
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 49 (1993), S. 1021-1031 
    ISSN: 1600-5740
    Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 10
    Digitale Medien
    Digitale Medien
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 52 (1996), S. 535-549 
    ISSN: 1600-5740
    Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik
    Notizen: The rapid growth of crystallographic databases has created a demand for novel and efficient techniques for the analysis of molecular conformations, in order to derive new concepts and rules and to generate useful classifications of the available data. This paper presents a conceptual clustering approach, termed IMEM (image memory), which discovers the conformational diversity present in a dataset of crystal structures. In contrast to numerical clustering methods, IMEM views a molecular structure as comprising qualitative relationships among its parts, i.e. the structure is viewed as a molecular scene. In addition, IMEM does not require the user to have any a priori knowledge of an expected number of conformational classes within a given dataset. The IMEM approach is applied to several datasets derived from the Cambridge Structural Database and, in all cases, chemically correct and sensible conformational classifications were discovered. This is confirmed by a rigorous comparison of IMEM results with published conformational data obtained by energy-minimization and numerical clustering methods. Conformational analysis tools have an important part to play in the conversion of raw molecular databases to knowledge bases.
    Materialart: Digitale Medien
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