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  • 11
    Electronic Resource
    Electronic Resource
    Stabilization energies of Cl−, Br−, and I− ions in water clusters (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 4222-4224 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics computer simulations were performed on clusters of Cl−(H2O)n (n=2,...,15). From the simulations we calculated the stabilization energies of the anion in the cluster. These energies were compared with the values of stabilization energies obtained from the photodetachment spectra of X−(H2O)n clusters (X=Cl−, Br−, or I−). The comparison confirms the hypothesis that the anion is attached to the water cluster.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466096
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  • 12
    Electronic Resource
    Electronic Resource
    Ultrafast solvation dynamics in a Stockmayer fluid (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5253-5254 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Computer simulations of charge solvation dynamics in Stockmayer solvent display the existence of two time regimes. In this paper we show that the short time regime is due to inertial independent motion of solvent particles.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463826
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  • 13
    Electronic Resource
    Electronic Resource
    Structure and dynamics of Cl−(H2O)20 clusters: The effect of the polarizability and the charge of the ion (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 8288-8294 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effect of the polarizability and the sign of the ionic charge were studied in Cl−(H2O)20 clusters using molecular dynamics computer simulation technique. From our simulations we concluded that the reduction in the ionic polarizability did not significantly change the structure and dynamics of the Cl−(H2O)20 cluster, but the inversion of the sign of the ionic charge produced a large effect. The energetic considerations helped us to understand why Cl− is located on the surface of the cluster. By being on the surface the anion permits the creation of the hydrogen bonded network between water molecules and that lowers the total energy of the cluster. Simulations with the inverted sign of the ionic charge correspond to that with a hypothetical "Cl+ '' ion which is similar in size and polarizability to a Cs+ ion. The dynamical structures and the quenched structures of Cl+(H2O)20 clusters are compared with the idealized structure of the Cs+(H2O)20 cluster proposed recently [A. Selinger and A. W. Castleman, Jr., J. Phys. Chem. 95, 8442 (1991)].
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462332
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  • 14
    Electronic Resource
    Electronic Resource
    Many-body effects in molecular dynamics simulations of Na+(H2O)n and Cl−(H2O)n clusters (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 1954-1963 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Many-body effects were examined in a series of molecular dynamics computer simulations on the ionic aqueous clusters Na+(H2O)n (n=4,5,6,14) and Cl−(H2O)n (n=4,5,6,7,8,14). Two potential models were used in the simulations. In one model (TIP4P) the potential was pairwise additive, while in the second model (SPCE/POL) the many body effects were explicitly included through a self-consistent polarization routine. The two models produce equilibrium structures which are significantly different in energy and geometry. The SPCE/POL model consistently predicts energetically more stable products. In addition, for the anion cluster systems the SPCE/POL model places the Cl− on the surface of the water cluster.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460992
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  • 15
    Electronic Resource
    Electronic Resource
    Molecular hardness and softness, local hardness and softness, hardness and softness kernels, and relations among these quantities (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 2554-2557 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Hardness and softness kernels η(r,r') and s(r,r') are defined for the ground state of an atomic or molecular electronic system, and the previously defined local hardness and softness η(r) and s(r) and global hardness and softness η and S are obtained from them. The physical meaning of s(r), as a charge capacitance, is discussed (following Huheey and Politzer), and two alternative "hardness'' indices are identified and briefly discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454034
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  • 16
    Electronic Resource
    Electronic Resource
    Dynamics of ion solvation in a Stockmayer fluid (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 3092-3101 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics computer simulations were performed to study the dynamics of the ionic solvation in a Stockmayer fluid. The simulations show that the solvent relaxation proceeds in two time regimes. Most of the relaxation occurs in a short time period during which the relaxation process can be described by a Gaussian function. The long time regime can be described by an exponential relaxation. The decay exponent of the relaxation function in this regime is the same as the exponent describing the decay of the single dipole correlation function. In addition, the contribution of the rotational and translational modes of the solvent to the energy relaxation was investigated. It was found that when the rotational mode is the dominant mode of the solvent motion the relaxation occurs from the outside–in, in accordance with the Onsager "snowball'' picture. When the influence of the translational mode is increased the Onsager picture breaks down.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461954
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  • 17
    Electronic Resource
    Electronic Resource
    Mobility of stretched water (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 9859-9862 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: To study the mobility of stretched SPC/E water and its dependence on temperature and density, five molecular dynamics computer simulation runs were performed. Three runs were performed at temperature 300 K and densities 1.0, 0.9, and 0.8 g/cc. Two more runs were performed at temperature 273 K and densities 1.0 and 0.9 g/cc. At temperature 300 K, the translational diffusion coefficient of the stretched SPC/E water increased with the stretch, at temperature 273 K the translational diffusion decreased with the stretch. This behavior is correlated with the observed changes in the hydrogen bonding pattern of water.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464364
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  • 18
    Electronic Resource
    Electronic Resource
    Solvation structure of a sodium chloride ion pair in water (1986)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 108 (1986), S. 1755-1761 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00268a007
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  • 19
    Electronic Resource
    Electronic Resource
    A smooth particle mesh Ewald method (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 8577-8593 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the form 1/rp with p≥1. Furthermore, efficient calculation of the virial tensor follows. Use of B-splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy. We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N). For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 A(ring) or less. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470117
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  • 20
    Electronic Resource
    Electronic Resource
    Structures of Cl−(H2O)n and F−(H2O)n (n=2,3,...,15) clusters. Molecular dynamics computer simulations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 3085-3093 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have performed molecular dynamics calculations on Cl−(H2O)n and F−(H2O)n (n=2,3,...,15) clusters. The calculations show that the F− ion is solvated in these clusters, while Cl− remains attached to the water in the clusters. We also obtained the minimum energy structures for the Cl−(H2O)n and F−(H2O)n (n=6,7,8) clusters. From the comparison of these structures with the dynamical structures we conclude that the solvation of the F− ion is due to the entropy effect.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466450
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