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Ushbu ish iqtibos qilgan ishlar

67 ta ish

Ish: Unveiling the Borohydride Ion through Force-Field Development

  1. A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

    Stefan Grimme, Jens Antony, Stephan Ehrlich +1

    Maqola201076 iqtibos
    ABI

  2. Effect of the damping function in dispersion corrected density functional theory

    Stefan Grimme, Stephan Ehrlich, Lars Goerigk

    Maqola201132 iqtibos
    ABI

  3. The missing term in effective pair potentials

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

    Maqola198729 iqtibos
    ABI

  4. Density-functional exchange-energy approximation with correct asymptotic behavior

    Axel D. Becke

    Maqola198829 iqtibos
    ABI

  5. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

    Florian Weigend, Reinhart Ahlrichs

    Maqola200519 iqtibos
    ABI

  6. Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

    Tom Darden, Darrin M. York, Lee G. Pedersen

    MaqolaOchiq kirish199317 iqtibos
    ABI

  7. Comparison of simple potential functions for simulating liquid water

    William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura +2

    Maqola198312 iqtibos
    ABI

  8. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

    Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen

    Maqola19779 iqtibos
    ABI

  9. GROMACS: A message-passing parallel molecular dynamics implementation

    Herman J. C. Berendsen, David van der Spoel, Rudi van Drunen

    Maqola19958 iqtibos
    ABI

  10. 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

  11. van der Waals Volumes and Radii

    A. Bondì

    Maqola19647 iqtibos
    ABI

  12. Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

    Curt M. Breneman, Kenneth B. Wiberg

    Maqola19907 iqtibos
    ABI

  13. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

    Éric Cancès, Benedetta Mennucci, J. Tomasi

    Maqola19977 iqtibos
    ABI

  14. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

    S. H. Vosko, L. Wilk, Marwan Nusair

    MaqolaOchiq kirish19806 iqtibos
    ABI

  15. Generating Efficient Quantum Chemistry Codes for Novel Architectures

    A.V. Titov, Ivan S. Ufimtsev, Nathan Luehr +1

    Maqola20126 iqtibos
    ABI

  16. Effect of Ions on the Structure of Water: Structure Making and Breaking

    Yizhak Marcus

    Sharh maqola20096 iqtibos
    ABI

  17. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

    Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell +1

    Maqola19936 iqtibos
    ABI

  18. A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6

    Chris Oostenbrink, Alessandra Villa, Alan E. Mark +1

    Maqola20045 iqtibos
    ABI

  19. Note on an Approximation Treatment for Many-Electron Systems

    CHR. KN. MØLLER, M. S. Plesset

    Maqola19345 iqtibos
    ABI

  20. Optimization of classical nonpolarizable force fields for OH− and H3O+

    Douwe Jan Bonthuis, Shavkat Mamatkulov, Roland R. Netz

    MaqolaOchiq kirishSpectroscopy and Quantum Chemical StudiesThe Journal of Chemical Physics20164 iqtibos
    ABI

  21. 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

  22. Thermodynamics of solvation of ions. Part 5.—Gibbs free energy of hydration at 298.15 K

    Yizhak Marcus

    Maqola19914 iqtibos
    ABI

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

    Samantha Weerasinghe, Paul E. Smith

    Maqola20033 iqtibos
    ABI

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

    Shavkat Mamatkulov, Maria Fyta, Roland R. Netz

    MaqolaOchiq kirish20133 iqtibos
    ABI

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

    Liem X. Dang, David Eugene Smith

    Maqola19933 iqtibos
    ABI