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Journal Abstract Search

241 related items for PubMed ID: 22852626

  • 1.
    ; . PubMed ID:
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  • 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 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]

  • 4. Isotope effects in ice Ih: a path-integral simulation.
    Herrero CP, Ramírez R.
    J Chem Phys; 2011 Mar 07; 134(9):094510. PubMed ID: 21384988
    [Abstract] [Full Text] [Related]

  • 5. High-density amorphous ice: a path-integral simulation.
    Herrero CP, Ramírez R.
    J Chem Phys; 2012 Sep 14; 137(10):104505. PubMed ID: 22979872
    [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. Ice and water droplets on graphite: a comparison of quantum and classical simulations.
    Ramírez R, Singh JK, Müller-Plathe F, Böhm MC.
    J Chem Phys; 2014 Nov 28; 141(20):204701. PubMed ID: 25429951
    [Abstract] [Full Text] [Related]

  • 8. 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]

  • 9. Quantum effects in ice Ih.
    Hernández de la Peña L, Gulam Razul MS, Kusalik PG.
    J Chem Phys; 2005 Oct 08; 123(14):144506. PubMed ID: 16238406
    [Abstract] [Full Text] [Related]

  • 10. Calculation of heat capacities of light and heavy water by path-integral molecular dynamics.
    Shiga M, Shinoda W.
    J Chem Phys; 2005 Oct 01; 123(13):134502. PubMed ID: 16223309
    [Abstract] [Full Text] [Related]

  • 11. 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]

  • 12. Properties of ices at 0 K: a test of water models.
    Aragones JL, Noya EG, Abascal JL, Vega C.
    J Chem Phys; 2007 Oct 21; 127(15):154518. PubMed ID: 17949184
    [Abstract] [Full Text] [Related]

  • 13. Thermodynamic properties of a quasi-harmonic model for ferroelectric transitions.
    Mkam Tchouobiap SE, Mashiyama H.
    J Phys Condens Matter; 2011 Mar 30; 23(12):125902. PubMed ID: 21386368
    [Abstract] [Full Text] [Related]

  • 14. 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]

  • 15. On how differently the quasi-harmonic approximation works for two isostructural crystals: thermal properties of periclase and lime.
    Erba A, Shahrokhi M, Moradian R, Dovesi R.
    J Chem Phys; 2015 Jan 28; 142(4):044114. PubMed ID: 25637976
    [Abstract] [Full Text] [Related]

  • 16. Can gas hydrate structures be described using classical simulations?
    Conde MM, Vega C, McBride C, Noya EG, Ramírez R, Sesé LM.
    J Chem Phys; 2010 Mar 21; 132(11):114503. PubMed ID: 20331301
    [Abstract] [Full Text] [Related]

  • 17. Predicting the melting temperature of ice-Ih with only electronic structure information as input.
    Pinnick ER, Erramilli S, Wang F.
    J Chem Phys; 2012 Jul 07; 137(1):014510. PubMed ID: 22779668
    [Abstract] [Full Text] [Related]

  • 18. Kinetic aspects of the thermostatted growth of ice from supercooled water in simulations.
    Weiss VC, Rullich M, Köhler C, Frauenheim T.
    J Chem Phys; 2011 Jul 21; 135(3):034701. PubMed ID: 21787017
    [Abstract] [Full Text] [Related]

  • 19. Quantum effects in liquid water and ice: model dependence.
    Hernández de la Peña L, Kusalik PG.
    J Chem Phys; 2006 Aug 07; 125(5):054512. PubMed ID: 16942231
    [Abstract] [Full Text] [Related]

  • 20. The Importance of Nuclear Quantum Effects on the Thermodynamic and Structural Properties of Low-Density Amorphous Ice: A Comparison with Hexagonal Ice.
    Eltareb A, Lopez GE, Giovambattista N.
    J Phys Chem B; 2023 May 25; 127(20):4633-4645. PubMed ID: 37178124
    [Abstract] [Full Text] [Related]

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