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  • 36.40  (8)
  • Molecular electrostatic potential  (8)
  • Springer  (16)
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  • Springer  (16)
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  • 1
    Electronic Resource
    Electronic Resource
    NMR of metal-core bonded31P in polynuclear metal cluster compounds (1989)
    Springer
    The European physical journal 12 (1989), S. 451-452 
    Details
    ISSN: 1434-6079
    Keywords: 76.60 ; 36.40
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract In this paper we present measurements of nuclear relaxation times of31P in the polynuclear cluster compounds Au55(PPh3)12Cl6 and Ru55(P(t-Bu)3)12Cl20. Above 15 K the data can be described as a Korringa process, while below 15 K the relaxation time appears to be thermally activated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01426994
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  • 2
    Electronic Resource
    Electronic Resource
    Physical properties of high-nuclearity metal cluster compounds (1989)
    Springer
    The European physical journal 12 (1989), S. 445-450 
    Details
    ISSN: 1434-6079
    Keywords: 36.40 ; 75.20
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Metal cluster compounds are composed of large macromolecules, which consist of a metal core (cluster) containing a certain number (n=6–560) of metal atoms, to which core a shell of ligands is coordinated. They provide excellent model systems for an assembly of identical metal clusters, embedded in a dielectric matrix. We discuss a number of physical properties of these materials.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01426993
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  • 3
    Electronic Resource
    Electronic Resource
    A group theoretical paradigm for describing the skeletal molecular orbitals of cluster compounds. Part 3 (1989)
    Springer
    The European physical journal 12 (1989), S. 53-59 
    Details
    ISSN: 1434-6079
    Keywords: 31.20N ; 36.40
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The group theoretical consequences of the Tensor Surface Harmonic Theory have been developed for [ML2] n , [ML4] n and [ML5] n clusters where either thexz andyz orx 2−y 2 andxy components toL d π andL d δ do not contribute equally to the bonding. The closed shell requirements for such clusters are defined and the orbital symmetry constraints pertaining to the interconversion of conformers of these clusters are described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01426904
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  • 4
    Electronic Resource
    Electronic Resource
    Enrichment and segregation in alkali heteroclusters (1989)
    Springer
    The European physical journal 12 (1989), S. 237-239 
    Details
    ISSN: 1434-6079
    Keywords: 31.20 ; 36.40
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A spherical average pseudopotential method (SAPS) is used to investigate some properties of compound alkali clusters. The effect that the substitution of a Sodium atom by a Lithium atom in a Na n cluster has on the stabilities and geometries is studied forn≤21. We have found that substitution is always energetically possible. On the other hand equiatomic Na n Cs n clusters are considered in the size rangen≤16. We find a strong segregation effect of the Cesium atoms towards the cluster surface. This agrees with what happens in liquid Na x Cs1−x alloys.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01426946
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  • 5
    Electronic Resource
    Electronic Resource
    Electron density and atomic relaxation around a vacancy in a small metal particle (1986)
    Springer
    The European physical journal 2 (1986), S. 177-181 
    Details
    ISSN: 1434-6079
    Keywords: 31.20 ; 36.40 ; 61.70
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The electron density in an ideal vacancy placed at the center of a small Aluminium microparticle has been studied as a function of the number of atoms in the microparticle. In these circumstances one can conclude that the perturbation of the density is localized in the close neighborhood of the vacancy and is nearly independent of the particle size. Then relaxation of the nearest neighbours of the vacancy was allowed. This relaxation was found to be small, but its sign depends on particle size. For particles larger than ∼100 atoms the relaxation is towards the vacancy, as for a vacancy in bulk Aluminium. But for smaller particles, the relaxation is away from the vacancy. This relaxation suggests a nontrivial size dependence of the energy of vacancy formation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01429071
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  • 6
    Electronic Resource
    Electronic Resource
    Coulomb explosion of charged jellium clusters (1989)
    Springer
    The European physical journal 11 (1989), S. 323-326 
    Details
    ISSN: 1434-6079
    Keywords: 36.40 ; 31.20
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The Density Functional Formalism is used to calculate the minimum number of atoms (N c ) a multiply charged jellium-like spherical cluster must contain to be stable against coulomb explosion into two smaller fragments. In the case of alkaline clusters, which are systems for which the jellium model can be applied, we findN c equal to 31 and 23 for the explosion of Na N 2+ and Cs N 2+ respectively, in good agreement with the experimental value ofN c = 18 for Cs N 2+ . Calculated critical numbers for triply and tetracharged Cs clusters are 108 and 323 respectively. In addition the model predicts that the most favourable fragmentation channel is the ejection of a singly charged monomer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01438506
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  • 7
    Electronic Resource
    Electronic Resource
    Electronic and atomic structure of Na, Mg, Al and Pb clusters (1988)
    Springer
    The European physical journal 11 (1988), S. 163-174 
    Details
    ISSN: 1434-6079
    Keywords: 36.40 ; 31.20
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Density functional theory is used to study the electronic and atomic structure of small clusters of Na, Mg, Al and Pb. We study the quantityE N−1–E N , which has relevance to the processes of cluster growth and evaporation (E N is the total energy of the cluster withN atoms). By comparing the results of the jellium model with those of a more realistic model (although still simple) we are able to appreciate “structural” effects beyond the “electronic-shell effects” which form the essence of the predictions of the jellium model. The calculations predict formation of atomic shells and appreciable reconstruction as the cluster grows.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01444433
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  • 8
    Electronic Resource
    Electronic Resource
    Molecular dynamics study of A18B lennard-jones clusters (1994)
    Springer
    The European physical journal 31 (1994), S. 299-301 
    Details
    ISSN: 1434-6079
    Keywords: 36.40 ; 61.20.J
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Low temperature structures, melting and evaporation temperatures of A18B clusters with Lennard-Jones interactions have been studied using Molecular Dynamics simulations for different values of the parameters representing (a) the size ratio between A and B atoms, and (b) the ratio between the strengths of the A - B and A - A interactions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01445011
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  • 9
    Electronic Resource
    Electronic Resource
    Electrostatic complementarity between proteins and ligands. 3. Structural basis (1994)
    Springer
    Journal of computer aided molecular design 8 (1994), S. 545-564 
    Details
    ISSN: 1573-4951
    Keywords: Drug design ; Molecular electrostatic potential ; MEP
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Electrostatic potential complementarity between ligands and their receptor sites is evaluated by the superposition of the electrostatic potential, generated by the receptor, onto the ligand potential over the ligand van der Waals surface. We would like to examine which structural factors generate this pattern of superposition. Example studies suggest that in many ligand-protein pairs, there exist principal formal charges on each molecule, largely responsible for the electrostatic potential complementarity observed. Electrostatic potential complementarity depends on the relative disposition of these principal charges and the ligand van der Waals surface. Simple mathematical models were constructed to predict the complementarity solely from structural considerations. The essential conditions for electrostatic potential complementarity were elucidated. These can be used in ligand design strategies to obtain an electrostatically optimal ligand.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00123665
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  • 10
    Electronic Resource
    Electronic Resource
    The atom assignment problem in automated de novo drug design. 5. Tests for envelope-directed fragment placement based on molecular similarity (1995)
    Springer
    Journal of computer aided molecular design 9 (1995), S. 457-462 
    Details
    ISSN: 1573-4951
    Keywords: De novo drug design ; Molecular electrostatic potential ; Molecular complementarity ; Molecular similarity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The fragment placement method has been successfully extended to the problem of envelope-directed design. The atom assignment paradigm was based on molecular similarity between two molecular structures. A composite supersurface is defined to form the surface onto which the molecular fields are projected. The assignment process is then determined by using molecular similarity in the objective function to be optimized. In principle, this procedure is closely similar to that outlined in the previous paper for site-directed design. The rationale has been extensively tested on two benzodiazepine antagonists believed to bind to the same site.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00124003
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