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  • Atomic, Molecular and Optical Physics  (32)
  • Reaction paths
  • Wiley-Blackwell  (32)
  • 1
    Digitale Medien
    Digitale Medien
    Manifold theory of multidimensional potential surfaces (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 185-196 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Local coordinate systems are introduced into open sets of topological spaces, defined for the nuclear configuration space R of polyatomic nuclear systems. The open sets are directly related to common chemical concepts, such as chemical structure, reaction mechanism, and stability of reaction paths. A topological model of molecules and chemical reactions is a generalization of the geometrical model, and is particularly suitable to account for the nonrigid nature of chemical structures. The coordinate neighborhoods defined on R and on its submanifolds represent the extent and natural limits for partial analyses of multidimensional potential surfaces.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560200716
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  • 2
    Digitale Medien
    Digitale Medien
    A molecular geometry invariant property of energy level set boundaries in z space (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 24 (1983), S. 523-526 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Boundaries of electronic energy level sets in the nuclear charge space wZ can be parametrized as single valued functionals for any nuclear geometry of molecules, which property, combined with the general convexity of such level sets, leads to various electronic energy inequalities.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560240602
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  • 3
    Digitale Medien
    Digitale Medien
    Hyperspherical coordinate representation of potential surfaces of large molecules (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 267-272 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In a previous study an energy criterion has been applied for the simplification of the enumeration problem of various conformers of biomolecules. In the present note, the above energy criterion is combined with a spatial criterion that in general leads to a reduction in the size of those domains of biomolecule potential surfaces within which the search for chemically important conformers is warranted. The above model and the conformational domains of primary interest can be formulated in a hyperspherical representation. Advantages and disadvantages of representing biomolecule potential surfaces in terms of hyperspherical coordinates are discussed.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560260728
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  • 4
    Digitale Medien
    Digitale Medien
    Network relations on potential surfaces as aids to computer-based quantum-chemical synthesis planning (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 675-681 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Current computer hardware developments, in particular, vector processing and parallel processing, are likely to open the door for new applications in quantum chemistry. One applied field that is expected to evolve is a computer-based approach to quantum-chemical synthesis design. Whereas some of the computational difficulties still appear formidable, there are reasons to be optimistic: besides the direct impact of computer hardware developments on existing methods, new theoretical approaches such as density functional theory and numerical molecular wave functions may also become feasible. The topological model of energy hypersurfaces, reaction topology, and quantumchemical manifold theory of reacting systems form a possible framework for a global analysis of a set of all reactions involving a fixed set of nuclei and a fixed number of electrons. The apparent bottleneck for the application of the topological method is the actual computation of the catchment regions (open sets) of reaction topology Tc. In this study some properties of catchment region boundaries are described which lead to computational simplifications. Whereas the ultimate goal of the proposed analysis is to serve as an aid in future quantum-chemical synthesis planning, nonetheless, the boundary networks and sum rules developed in this study may also be of some immediate interest in local surface analysis.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560260859
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  • 5
    Digitale Medien
    Digitale Medien
    A method for the characterization of molecular conformations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 133-147 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In the course of conformational motions of molecules the changes in shapes of electronic charge distributions follow that of the nuclear framework. However, this coupling between the changes in the nuclear geometry and electron density may depend on the actual nuclear displacement; the coupling may be weak or strong for a given conformational motion. It is of some interest to analyze how faithfully the charge density variations follow the nuclear displacements in a family of conformational rearrangements. In certain cases small conformational changes may induce large changes in the shape of charge density distributions, while in other cases large and qualitatively important conformational changes may involve qualitatively inessential distortions in the shape of electron distributions. In this article we describe a new classification of conformations based on those domains of nuclear configuration space within which the „shape groups“ (symmetry independent homology groups) of the electric charge density remain invariant. Such an analysis might be valuable when seeking correlations between molecular structure and certain biological or biochemical activities.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560320817
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  • 6
    Digitale Medien
    Digitale Medien
    Reflection properties of reaction paths in the reduced nuclear configuration space (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 191-198 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Chemical reactions and conformational changes of N-atom systems can be described as displacements in a (3N-6)-dimensional metric configuration space M provided with a global metric. Although space M has a metric, it is not in general a vector space; it is a topological space. In contrast to the commonly used internal configuration spaces based on bond length/bond angle internal coordinates, and having no global metrics, within space M each internal configuration of the nuclei of the molecule corresponds to one and only one point of the space. This property of M is advantageous when analyzing chemical reactions. The global metric of M ensures that differences between any two internal configurations can be interpreted as a distance in this space that allows one to provide M with coordinate systems by turning M into a manifold with boundary. Certain formal reaction paths show some counterintuitive behavior within this space: they may undergo a formal reflection at some points of M. A condition, the tangent criterion, is used for the diagnosis of such reaction paths and for the determination of special nuclear configurations where such reflections occur.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560320722
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  • 7
    Digitale Medien
    Digitale Medien
    Group theory of shapes of asymmetric biomolecules (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 127-132 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Most of the important conformations of biomolecules possess only trivial symmetry. Consequently, symmetry groups have no roles in the characterization of the shapes of such conformations. However, an alternative group theoretical model, based on homology groups of algebraic topology, provides a detailed description of shapes for all conformations. These shape groups are useful for precise comparison of molecular shapes and are proposed as a computational tool for QSAR. A new computational method for the determination of various shape groups is described which is suitable for the simultaneous analysis of a pair or a family of molecular properties. In this note a general method is described and applied to the shape of electronic charge distribution along van der Waals surfaces.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560320816
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  • 8
    Digitale Medien
    Digitale Medien
    Dependence of MO shapes on a continuous measure of delocalization (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 1-13 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Whereas localization of orbitals has long been a tool for a semiclassical interpretation of chemical properties, it is in fact electron delocalization that is a fundamental property of quantum mechanical molecules. A mathematically well-defined measure is suggested for the degree of delocalization of molecular orbitals. It is shown that an orbital set of maximum delocalization exists for which the degree of delocalization depends on the charge distribution of the molecule. Hartree-Fock canonical orbitals are definitely more localized than the most uniformaly distributed MO's giving an equivalent description of the molecule. The changes in the geometrical shape of molecular orbitals are studied passing (quasi-) continuously from the strongly localized description towards the most delocalized picture. In the case of charge-inhomogeneities even the most delocalized orbitals remain rather compact. The degree of maximum delocalization may be correlated with chemical properties such as reactivity. The shape distortion of MO's under the perturbing effect of other ions and small molecules is investigated in several examples.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560340804
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  • 9
    Digitale Medien
    Digitale Medien
    Molecular conformations and molecular shape: A discrete characterization of continua of van der Waals surfaces (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 517-526 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A characterization of molecular model surfaces is proposed. It is based on a graph associated with the van der Waals surface, defined by the detailed information on the interpenetration of van der Waals spheres of the constituent atoms. This “van der Waals graph” describes the three-dimensional body of the molecule, and it does not coincide in general with the less informative bond graph obtainable from the molecular skeleton.The description in terms of the graph reveals clearly the changes in molecular shape induced by conformational rearrangements. The nuclear configurations can be classified by the graph associated with the molecular surface, and the graph-theoretical analysis provides a rigorous partitioning of the configurational space based on shape properties.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560340605
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  • 10
    Digitale Medien
    Digitale Medien
    Dependence of approximate ab initio molecular loge sizes on the quality of basis functions (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1009-1019 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Size and shape parameters for the core, bonding, and lone electron pairs of the ten-electron hydrides (CH4, NH3, H2O, HF) were determined from ab initio MO wave functions using various Gaussian basis sets. The fundamental features of approximate electron pair loge representation are somewhat more sensitive to the quality of the basis functions than the molecular total energy. The total size of the molecular electron distribution is less affected by basis set variations than its components: the core, bonding, and lone pair sizes. There is an apparent tendency to “preserve” the total size of molecular distribution.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560160507
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