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  • 1
    Electronic Resource
    Electronic Resource
    Interpretation of the optical spectra of hexahalogen complexes of 4d and 5d transition metal ions (1974)
    s.l. : American Chemical Society
    Accounts of chemical research 7 (1974), S. 202-208 
    Details
    ISSN: 1520-4898
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ar50078a006
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  • 2
    Electronic Resource
    Electronic Resource
    The total electrostatic potential in a gramicidin channel (1984)
    Springer
    The journal of membrane biology 78 (1984), S. 91-102 
    Details
    ISSN: 1432-1424
    Keywords: membrane conductance ; gramicidin channel ; electrostatic potential ; single-file transport ; channel kinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: Summary This paper describes a parameter free model of the electrostatic structure of gramicidin channels incorporated into uncharged lipid bilayer membranes. The electrical potential due to all sources is calculated for singly and doubly occupied channels. The model is consistent with all channel properties that are elearly dependent on coulombic interactions. The calculated value of the translocation rate constant and of the binding constant ratio for single and double occupancy are in excellent accord with experiment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01869197
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  • 3
    Electronic Resource
    Electronic Resource
    Application of the thermodynamic cycle perturbation method to systems with nonadditive potentials (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 2762-2768 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have extended the thermodynamic perturbation cycle approach to compute thermodynamic properties of systems with nonadditive potentials. A rapid iterative method was developed and tested by application to systems of water microclusters of alkali metal cations and halogen anions interacting by means of a model potential incorporating polarization. The perturbation cycle calculations are in agreement with the results of direct calculation as long as both initial and final microclusters are unambiguously stable. For marginally stable cationic microclusters, e.g. Rb(H2O)+6 or Cs(H2O)+5, the perturbation cycle approach appears to provide more reliable estimates of thermodynamic properties. Transmutation entropy estimates entail substantial uncertainty, even for transitions between stable microclusters. They are in fair agreement with those of other theoretical studies but differ noticeably from the experimental values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458915
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  • 4
    Electronic Resource
    Electronic Resource
    Structures and energetics of monovalent ion–water microclusters. II. Thermal phenomena (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 7492-7501 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have applied the polarizable electropole model of water and of water–ion interaction to molecular dynamics simulations of aqueous microclusters of alkali metal cations and halogen anions in the temperature range 150–400 K. This model effectively correlates observed enthalpies of formation; it is especially reliable for the larger alkali metal cations. Our simulations show unambiguous evidence of hydrogen atom inequivalency in the anion mono- and dihydrates over the temperature range studied. For the analogous cation hydrates, the structures are symmetric. We find two solvation shells in the larger microclusters; the largest ions have the fewest water molecules in their first solvation shells. The iodine and cesium inner solvation shells appear to contain only three and four water molecules, respectively. The structure of the anion hydrates strongly suggests that their stability arises in part from water–water binding.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455282
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  • 5
    Electronic Resource
    Electronic Resource
    Structures and energetics of monovalent ion–water microclusters (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 4045-4051 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have applied the polarizable water model to molecular dynamics simulations of water microclusters of alkali metal cations and halogen anions. We find that this model, with two adjustable parameters, yields stabilization energies in good agreement with Hartree–Fock calculations and with experimental data. Several new, low energy, less symmetric configurations of the ion–water microclusters are obtained. These are particularly favored by the larger, more polarizable ions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450874
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  • 6
    Electronic Resource
    Electronic Resource
    Membrane stability under electrical stress: A nonlocal electroelastic treatment (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 10361-10371 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Existing models of membrane instability and breakdown under an applied voltage are critically examined. An alternative, speculative treatment of the electroelastic model is suggested, based on the assumption that spatial dispersion of the elastic moduli leads to their effective softening at short wave lengths. The model parameters that account for these effects are chosen to ensure that short wave length thickness fluctuations become unstable at moderate applied voltages, ∼1–1.5 V. With these parameters we treat the membrane stretching diagram and membrane thickness fluctuations. The stretching diagram agrees with experimental findings and earlier calculations. Computed thickness fluctuations are consistent with previous investigations. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477691
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  • 7
    Electronic Resource
    Electronic Resource
    Nonlinear dielectric behavior of water in transmembrane ion channels: ion energy barriers and the channel dielectric constant (1992)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 96 (1992), S. 3906-3910 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100188a061
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  • 8
    Electronic Resource
    Electronic Resource
    Microscopic approaches to ion transport through transmembrane channels: the model system gramicidin (1987)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 91 (1987), S. 6582-6591 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100311a006
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  • 9
    Electronic Resource
    Electronic Resource
    The admissible sign of the differential capacity, instabilities, and phase transitions at electrified interfaces (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 2992-3002 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The issue of the allowed sign of the differential capacity C of electrochemical interfaces has a long history dating back to the so-called "Cooper–Harrison catastrophe.'' Previously suggested "electromechanical models'' are modified to include entropic contributions; the possibility of C〈0 for an isolated electric cell is supported by rigorous solution of the model. We also provide new evidence that for an electric cell in contact with a potentiostat ("extended system'') the overall C of the cell must be positive; the contribution of an individual double layer may still be negative. The previous statistical mechanical derivation of the upper boundary for C−1 is generalized for a quite general model of an electrolyte in contact with hard charged walls. We also discuss the possibility of electric instabilities and phase transitions in an extended system when an isolated prototype possesses a negative capacity branch.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466176
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  • 10
    Electronic Resource
    Electronic Resource
    Towards phase transferable potential functions: Methodology and application to nitrogen (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2272-2285 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We describe a generalizable approach to the development of phase transferable effective intermolecular potentials and apply the method to the study of N2. The method is based on a polarizable shell model description of the isolated molecule and uses experimental data to establish the parameters. Consideration of the Ne dimer shows this to be a conceptual advance over point polarizability descriptions of atomic interaction. Our parametrization of N2 accurately describes not only the molecule's electrostatic field (i.e., a practical representation of the molecular charge distribution) but also its response to electrical and mechanical stress (polarization and deformation). The purely intermolecular terms in our potential reflect shell-shell interactions. These are parametrized by fitting properties of the low temperature solid phase of nitrogen. We derive a phase transferable potential able to account for the second virial coefficient of the gas phase, the pressure induced phase transition between nitrogen's cubic and tetragonal phases, and a wide range of liquid properties (pair distribution function, heat of vaporization, self-diffusion coefficient and dielectric constant). © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469703
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