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  • 1
    Electronic Resource
    Electronic Resource
    Catchment region partitioning of energy hypersurfaces, I (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 309-330 
    Details
    ISSN: 1432-2234
    Keywords: Catchment regions ; Potential energy surfaces ; Reaction paths ; Chemical structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The space of internal coordinates of a molecular system is partitioned into catchment regions of various critical points of the energy hypersurface. The partitioning is based on an ordering of steepest descent paths into equivalence classes. The properties of these catchment regions and their boundaries are analyzed and the concepts of chemical structure, reaction path and reaction mechanism are discussed within the framework of the Born-Oppenheimer and energy hypersurface approximations. Relations between catchment regions and the chemically important reactive domains of energy hypersurfaces, as well as models for “branching” of reaction mechanisms, caused by instability domainsD μ, μ ≥ 1, are investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553581
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Catchment region partitioning of energy hypersurfaces, I (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 309-330 
    Details
    ISSN: 1432-2234
    Keywords: Catchment regions ; Potential energy surfaces ; Reaction paths ; Chemical structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The space of internal coordinates of a molecular system is partitioned into catchment regions of various critical points of the energy hypersurface. The partitioning is based on an ordering of steepest descent paths into equivalence classes. The properties of these catchment regions and their boundaries are analyzed and the concepts of chemical structure, reaction path and reaction mechanism are discussed within the framework of the Born-Oppenheimer and energy hypersurface approximations. Relations between catchment regions and the chemically important reactive domains of energy hypersurfaces, as well as models for “branching” of reaction mechanisms, caused by instability domainsD μ, μ ≥ 1, are investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02426907
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Three properties of relative shape envelopes of molecular electron density contours (1995)
    Springer
    Theoretical chemistry accounts 92 (1995), S. 333-338 
    Details
    ISSN: 1432-2234
    Keywords: Relative shape envelopes ; Electronic densities ; Solvent ; solute interactions ; T-hulls
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The relative shapes of molecular electron density contour surfaces (MIDCO's), and various molecular shape constraints in solvent-solute interactions, in external electromagnetic fields and within enzyme cavities, are representable by electron densityT-hulls, introduced earlier. Three general properties ofT-hulls are proven, serving as the justification of a recently proposed computational scheme of molecular similarity measures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114847
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  • 4
    Electronic Resource
    Electronic Resource
    The T-hull approach to shape analysis (1995)
    Springer
    Theoretica chimica acta 91 (1995), S. 67-71 
    Details
    ISSN: 0040-5744
    Keywords: Key words: T-hull ; Shape analysis ; Solvent ; solute interactions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  The T-hull of both discrete point sets and continua is a generalization of the convex hull with respect to a reference object T. Various T-hulls serve as tools for shape analysis and as a basis for the introduction of a family of shape similarity measures. Some potential applications of these measures to shape problems arising in the natural sciences and a specific chemical example are discussed. The method of T-hulls is applicable for the description of molecular shape effects in solvent–solute interactions, in external electromagnetic fields and within enzyme cavities.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113862
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  • 5
    Electronic Resource
    Electronic Resource
    Three properties of relative shape envelopes of molecular electron density contours (1995)
    Springer
    Theoretica chimica acta 92 (1995), S. 333-338 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Relative shape envelopes ; Electronic densities ; Solvent ; solute interactions ; T-hulls
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  The relative shapes of molecular electron density contour surfaces (MIDCO’s), and various molecular shape constraints in solvent–solute interactions, in external electromagnetic fields and within enzyme cavities, are representable by electron density T-hulls, introduced earlier. Three general properties of T-hulls are proven, serving as the justification of a recently proposed computational scheme of molecular similarity measures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114847
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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