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51 ta ish

Ish: Optimization of classical nonpolarizable force fields for OH− and H3O+

  1. The missing term in effective pair potentials

    Herman J. C. Berendsen, J. Raúl Grigera, Tjerk P. Straatsma

    Maqola198728 iqtibos
    ABI

  2. GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

    Berk Hess, Carsten Kutzner, David van der Spoel +1

    Maqola20088 iqtibos
    ABI

  3. Rational design of ion force fields based on thermodynamic solvation properties

    Dominik Horinek, Shavkat Mamatkulov, Roland R. Netz

    MaqolaSpectroscopy and Quantum Chemical StudiesThe Journal of Chemical Physics20097 iqtibos
    ABI

  4. The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data

    Michael Tissandier, Kenneth A. Cowen, Wan Yong Feng +5

    Maqola19984 iqtibos
    ABI

  5. Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: An assessment of simulation methodology and force field performance and transferability

    Gregory L. Warren, Sandeep Patel

    Maqola20073 iqtibos
    ABI

  6. A Kirkwood–Buff derived force field for sodium chloride in water

    Samantha Weerasinghe, Paul E. Smith

    Maqola20033 iqtibos
    ABI

  7. Force fields for divalent cations based on single-ion and ion-pair properties

    Shavkat Mamatkulov, Maria Fyta, Roland R. Netz

    Maqola20133 iqtibos
    ABI

  8. Molecular dynamics simulations of aqueous ionic clusters using polarizable water

    Liem X. Dang, David Eugene Smith

    Maqola19933 iqtibos
    ABI

  9. Water surface is acidic

    V. Buch, Anne Milet, Robert Vácha +2

    Maqola20073 iqtibos
    ABI

  10. Profile of the Static Permittivity Tensor of Water at Interfaces: Consequences for Capacitance, Hydration Interaction and Ion Adsorption

    Douwe Jan Bonthuis, Stephan Gekle, Roland R. Netz

    Maqola20123 iqtibos
    ABI

  11. Kirkwood–Buff Integrals for Finite Volumes

    Péter Krüger, Sondre K. Schnell, Dick Bedeaux +3

    Maqola20123 iqtibos
    ABI

  12. Cation specific binding with protein surface charges

    Berk Hess, Nico F. A. van der Vegt

    Maqola20092 iqtibos
    ABI

  13. The thermodynamic properties of electrolyte solutions: Some formal results

    Peter G. Kusalik, G. N. Patey

    Maqola19872 iqtibos
    ABI

  14. Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules

    Maria Fyta, Roland R. Netz

    Maqola20122 iqtibos
    ABI

  15. The Statistical Mechanical Theory of Solutions. I

    John G. Kirkwood, Frank P. Buff

    Maqola19512 iqtibos
    ABI

  16. Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations

    Thomas C. Beutler, Alan E. Mark, René C. van Schaik +2

    Maqola19942 iqtibos
    ABI

  17. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

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    ABI

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  25. Sarlavhasiz

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