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247 related items for PubMed ID: 16539435

  • 1. The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited.
    Fanourgakis GS, Xantheas SS.
    J Phys Chem A; 2006 Mar 23; 110(11):4100-6. PubMed ID: 16539435
    [Abstract] [Full Text] [Related]

  • 2. The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials.
    Fanourgakis GS, Xantheas SS.
    J Chem Phys; 2006 May 07; 124(17):174504. PubMed ID: 16689580
    [Abstract] [Full Text] [Related]

  • 3. A quantitative account of quantum effects in liquid water.
    Fanourgakis GS, Schenter GK, Xantheas SS.
    J Chem Phys; 2006 Oct 14; 125(14):141102. PubMed ID: 17042571
    [Abstract] [Full Text] [Related]

  • 4. Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water.
    Fanourgakis GS, Xantheas SS.
    J Chem Phys; 2008 Feb 21; 128(7):074506. PubMed ID: 18298156
    [Abstract] [Full Text] [Related]

  • 5. Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions.
    Patel S, Brooks CL.
    J Chem Phys; 2005 Oct 22; 123(16):164502. PubMed ID: 16268707
    [Abstract] [Full Text] [Related]

  • 6. Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer.
    Shank A, Wang Y, Kaledin A, Braams BJ, Bowman JM.
    J Chem Phys; 2009 Apr 14; 130(14):144314. PubMed ID: 19368452
    [Abstract] [Full Text] [Related]

  • 7. Dynamical properties of the soft sticky dipole-quadrupole-octupole water model: a molecular dynamics study.
    Chowdhuri S, Tan ML, Ichiye T.
    J Chem Phys; 2006 Oct 14; 125(14):144513. PubMed ID: 17042615
    [Abstract] [Full Text] [Related]

  • 8. Soft sticky dipole-quadrupole-octupole potential energy function for liquid water: an approximate moment expansion.
    Ichiye T, Tan ML.
    J Chem Phys; 2006 Apr 07; 124(13):134504. PubMed ID: 16613458
    [Abstract] [Full Text] [Related]

  • 9. An application of flexible constraints in Monte Carlo simulations of the isobaric--isothermal ensemble of liquid water and ice Ih with the polarizable and flexible mobile charge densities in harmonic oscillators model.
    Saint-Martin H, Hess B, Berendsen HJ.
    J Chem Phys; 2004 Jun 15; 120(23):11133-43. PubMed ID: 15268143
    [Abstract] [Full Text] [Related]

  • 10. Communication: The effect of dispersion corrections on the melting temperature of liquid water.
    Yoo S, Xantheas SS.
    J Chem Phys; 2011 Mar 28; 134(12):121105. PubMed ID: 21456638
    [Abstract] [Full Text] [Related]

  • 11. Dielectric constant and density dependence of the structure of supercritical carbon dioxide using a new modified empirical potential model: a Monte Carlo simulation study.
    Zhang Y, Yang J, Yu YX.
    J Phys Chem B; 2005 Jul 14; 109(27):13375-82. PubMed ID: 16852670
    [Abstract] [Full Text] [Related]

  • 12. Molecular dynamics simulation of the dielectric constant of water: the effect of bond flexibility.
    Raabe G, Sadus RJ.
    J Chem Phys; 2011 Jun 21; 134(23):234501. PubMed ID: 21702561
    [Abstract] [Full Text] [Related]

  • 13. Flexibility does not change the polarizability of water molecules in the liquid.
    Schropp B, Tavan P.
    J Phys Chem B; 2010 Feb 11; 114(5):2051-7. PubMed ID: 20088487
    [Abstract] [Full Text] [Related]

  • 14. Quantum effects in liquid water from an ab initio-based polarizable force field.
    Paesani F, Iuchi S, Voth GA.
    J Chem Phys; 2007 Aug 21; 127(7):074506. PubMed ID: 17718619
    [Abstract] [Full Text] [Related]

  • 15. Polarizable and flexible model for ethanol.
    Wang S, Cann NM.
    J Chem Phys; 2007 Jun 07; 126(21):214502. PubMed ID: 17567203
    [Abstract] [Full Text] [Related]

  • 16. Competing quantum effects in the dynamics of a flexible water model.
    Habershon S, Markland TE, Manolopoulos DE.
    J Chem Phys; 2009 Jul 14; 131(2):024501. PubMed ID: 19603998
    [Abstract] [Full Text] [Related]

  • 17. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
    Patel SA, Brooks CL.
    J Chem Phys; 2006 May 28; 124(20):204706. PubMed ID: 16774363
    [Abstract] [Full Text] [Related]

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  • 20. Monte Carlo simulations of critical cluster sizes and nucleation rates of water.
    Merikanto J, Vehkamaki H, Zapadinsky E.
    J Chem Phys; 2004 Jul 08; 121(2):914-24. PubMed ID: 15260623
    [Abstract] [Full Text] [Related]

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