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196 related items for PubMed ID: 21887423

  • 1. Free energy calculations for a flexible water model.
    Habershon S, Manolopoulos DE.
    Phys Chem Chem Phys; 2011 Nov 28; 13(44):19714-27. PubMed ID: 21887423
    [Abstract] [Full Text] [Related]

  • 2. The phase diagram of ice Ih, II, and III: a quasi-harmonic study.
    Ramírez R, Neuerburg N, Herrero CP.
    J Chem Phys; 2012 Oct 07; 137(13):134503. PubMed ID: 23039603
    [Abstract] [Full Text] [Related]

  • 3. The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase.
    Aragones JL, Conde MM, Noya EG, Vega C.
    Phys Chem Chem Phys; 2009 Jan 21; 11(3):543-55. PubMed ID: 19283272
    [Abstract] [Full Text] [Related]

  • 4. Characterization of the TIP4P-Ew water model: vapor pressure and boiling point.
    Horn HW, Swope WC, Pitera JW.
    J Chem Phys; 2005 Nov 15; 123(19):194504. PubMed ID: 16321097
    [Abstract] [Full Text] [Related]

  • 5. The phase diagram of ice: a quasi-harmonic study based on a flexible water model.
    Ramírez R, Neuerburg N, Herrero CP.
    J Chem Phys; 2013 Aug 28; 139(8):084503. PubMed ID: 24007014
    [Abstract] [Full Text] [Related]

  • 6. Quantum path integral simulation of isotope effects in the melting temperature of ice Ih.
    Ramírez R, Herrero CP.
    J Chem Phys; 2010 Oct 14; 133(14):144511. PubMed ID: 20950021
    [Abstract] [Full Text] [Related]

  • 7. Determining the phase diagram of water from direct coexistence simulations: the phase diagram of the TIP4P/2005 model revisited.
    Conde MM, Gonzalez MA, Abascal JL, Vega C.
    J Chem Phys; 2013 Oct 21; 139(15):154505. PubMed ID: 24160525
    [Abstract] [Full Text] [Related]

  • 8. Constrained fluid lambda-integration: constructing a reversible thermodynamic path between the solid and liquid state.
    Grochola G.
    J Chem Phys; 2004 Feb 01; 120(5):2122-6. PubMed ID: 15268350
    [Abstract] [Full Text] [Related]

  • 9. Computing the free energy of molecular solids by the Einstein molecule approach: ices XIII and XIV, hard-dumbbells and a patchy model of proteins.
    Noya EG, Conde MM, Vega C.
    J Chem Phys; 2008 Sep 14; 129(10):104704. PubMed ID: 19044935
    [Abstract] [Full Text] [Related]

  • 10. 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]

  • 11. Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration.
    Leroy F, Dos Santos DJ, Müller-Plathe F.
    Macromol Rapid Commun; 2009 May 19; 30(9-10):864-70. PubMed ID: 21706670
    [Abstract] [Full Text] [Related]

  • 12. Nuclear quantum effects in water clusters: the role of the molecular flexibility.
    González BS, Noya EG, Vega C, Sesé LM.
    J Phys Chem B; 2010 Feb 25; 114(7):2484-92. PubMed ID: 20121175
    [Abstract] [Full Text] [Related]

  • 13. 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]

  • 14. Calculation of liquid water-hydrate-methane vapor phase equilibria from molecular simulations.
    Jensen L, Thomsen K, von Solms N, Wierzchowski S, Walsh MR, Koh CA, Sloan ED, Wu DT, Sum AK.
    J Phys Chem B; 2010 May 06; 114(17):5775-82. PubMed ID: 20392117
    [Abstract] [Full Text] [Related]

  • 15. Determining the three-phase coexistence line in methane hydrates using computer simulations.
    Conde MM, Vega C.
    J Chem Phys; 2010 Aug 14; 133(6):064507. PubMed ID: 20707575
    [Abstract] [Full Text] [Related]

  • 16. A flexible model for water based on TIP4P/2005.
    González MA, Abascal JL.
    J Chem Phys; 2011 Dec 14; 135(22):224516. PubMed ID: 22168712
    [Abstract] [Full Text] [Related]

  • 17. Classical and quantum gibbs free energies and phase behavior of water using simulation and cell theory.
    Klefas-Stennett M, Henchman RH.
    J Phys Chem B; 2008 Aug 14; 112(32):9769-76. PubMed ID: 18637683
    [Abstract] [Full Text] [Related]

  • 18. Plastic crystal phases of simple water models.
    Aragones JL, Vega C.
    J Chem Phys; 2009 Jun 28; 130(24):244504. PubMed ID: 19566163
    [Abstract] [Full Text] [Related]

  • 19. Free energy of liquid water from a computer simulation via cell theory.
    Henchman RH.
    J Chem Phys; 2007 Feb 14; 126(6):064504. PubMed ID: 17313226
    [Abstract] [Full Text] [Related]

  • 20. Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice.
    Vega C, Abascal JL, Nezbeda I.
    J Chem Phys; 2006 Jul 21; 125(3):34503. PubMed ID: 16863358
    [Abstract] [Full Text] [Related]

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