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261 related items for PubMed ID: 17181268

  • 1. Phase behavior of elemental aluminum using monte carlo simulations.
    Bhatt D, Schultz NE, Jasper AW, Siepmann JI, Truhlar DG.
    J Phys Chem B; 2006 Dec 28; 110(51):26135-42. PubMed ID: 17181268
    [Abstract] [Full Text] [Related]

  • 2. Vapor-liquid and vapor-solid phase equilibria for united-atom benzene models near their triple points: the importance of quadrupolar interactions.
    Zhao XS, Chen B, Karaborni S, Siepmann JI.
    J Phys Chem B; 2005 Mar 24; 109(11):5368-74. PubMed ID: 16863203
    [Abstract] [Full Text] [Related]

  • 3. Determination of fluid--solid transitions in model protein solutions using the histogram reweighting method and expanded ensemble simulations.
    Chang J, Lenhoff AM, Sandler SI.
    J Chem Phys; 2004 Feb 08; 120(6):3003-14. PubMed ID: 15268448
    [Abstract] [Full Text] [Related]

  • 4. Critical properties of aluminum.
    Bhatt D, Jasper AW, Schultz NE, Siepmann JI, Truhlar DG.
    J Am Chem Soc; 2006 Apr 05; 128(13):4224-5. PubMed ID: 16568986
    [Abstract] [Full Text] [Related]

  • 5. Melting point and phase diagram of methanol as obtained from computer simulations of the OPLS model.
    Gonzalez Salgado D, Vega C.
    J Chem Phys; 2010 Mar 07; 132(9):094505. PubMed ID: 20210403
    [Abstract] [Full Text] [Related]

  • 6. TraPPE-UA force field for acrylates and Monte Carlo simulations for their mixtures with alkanes and alcohols.
    Maerzke KA, Schultz NE, Ross RB, Siepmann JI.
    J Phys Chem B; 2009 May 07; 113(18):6415-25. PubMed ID: 19358558
    [Abstract] [Full Text] [Related]

  • 7. Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: application to metals described by embedded-atom potentials.
    Gelb LD, Chakraborty SN.
    J Chem Phys; 2011 Dec 14; 135(22):224113. PubMed ID: 22168686
    [Abstract] [Full Text] [Related]

  • 8. Direct determination of phase behavior of square-well fluids.
    Liu H, Garde S, Kumar S.
    J Chem Phys; 2005 Nov 01; 123(17):174505. PubMed ID: 16375544
    [Abstract] [Full Text] [Related]

  • 9. Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria.
    Rai N, Bhatt D, Siepmann JI, Fried LE.
    J Chem Phys; 2008 Nov 21; 129(19):194510. PubMed ID: 19026069
    [Abstract] [Full Text] [Related]

  • 10. Liquid-liquid phase transitions in supercooled water studied by computer simulations of various water models.
    Brovchenko I, Geiger A, Oleinikova A.
    J Chem Phys; 2005 Jul 22; 123(4):044515. PubMed ID: 16095377
    [Abstract] [Full Text] [Related]

  • 11. Computational study of the melting-freezing transition in the quantum hard-sphere system for intermediate densities. I. Thermodynamic results.
    Sesé LM.
    J Chem Phys; 2007 Apr 28; 126(16):164508. PubMed ID: 17477615
    [Abstract] [Full Text] [Related]

  • 12. Quantum path-integral study of the phase diagram and isotope effects of neon.
    Ramírez R, Herrero CP.
    J Chem Phys; 2008 Nov 28; 129(20):204502. PubMed ID: 19045868
    [Abstract] [Full Text] [Related]

  • 13. Determination of the melting point of hard spheres from direct coexistence simulation methods.
    Noya EG, Vega C, de Miguel E.
    J Chem Phys; 2008 Apr 21; 128(15):154507. PubMed ID: 18433235
    [Abstract] [Full Text] [Related]

  • 14. Water in nanopores. I. Coexistence curves from Gibbs ensemble Monte Carlo simulations.
    Brovchenko I, Geiger A, Oleinikova A.
    J Chem Phys; 2004 Jan 22; 120(4):1958-72. PubMed ID: 15268330
    [Abstract] [Full Text] [Related]

  • 15. Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: a Monte Carlo simulation study.
    Stubbs JM, Siepmann JI.
    J Chem Phys; 2004 Jul 15; 121(3):1525-34. PubMed ID: 15260698
    [Abstract] [Full Text] [Related]

  • 16. Extension of the transferable potentials for phase equilibria force field to dimethylmethyl phosphonate, sarin, and soman.
    Sokkalingam N, Kamath G, Coscione M, Potoff JJ.
    J Phys Chem B; 2009 Jul 30; 113(30):10292-7. PubMed ID: 19719285
    [Abstract] [Full Text] [Related]

  • 17. Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: comparison with flexible models.
    Galindo A, Vega C, Sanz E, MacDowell LG, de Miguel E, Blas FJ.
    J Chem Phys; 2004 Feb 22; 120(8):3957-68. PubMed ID: 15268561
    [Abstract] [Full Text] [Related]

  • 18. Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide.
    Do H, Wheatley RJ, Hirst JD.
    J Phys Chem B; 2010 Mar 25; 114(11):3879-86. PubMed ID: 20184300
    [Abstract] [Full Text] [Related]

  • 19. Accurate determination of the Gibbs energy of Cu-Zr melts using the thermodynamic integration method in Monte Carlo simulations.
    Harvey JP, Gheribi AE, Chartrand P.
    J Chem Phys; 2011 Aug 28; 135(8):084502. PubMed ID: 21895194
    [Abstract] [Full Text] [Related]

  • 20. Phase equilibria of molecular fluids via hybrid Monte Carlo Wang-Landau simulations: applications to benzene and n-alkanes.
    Desgranges C, Delhommelle J.
    J Chem Phys; 2009 Jun 28; 130(24):244109. PubMed ID: 19566144
    [Abstract] [Full Text] [Related]

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