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225 related items for PubMed ID: 21706670

  • 1. 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]

  • 2. Wall-liquid and wall-crystal interfacial free energies via thermodynamic integration: a molecular dynamics simulation study.
    Benjamin R, Horbach J.
    J Chem Phys; 2012 Jul 28; 137(4):044707. PubMed ID: 22852644
    [Abstract] [Full Text] [Related]

  • 3. Solid-liquid surface free energy of Lennard-Jones liquid on smooth and rough surfaces computed by molecular dynamics using the phantom-wall method.
    Leroy F, Müller-Plathe F.
    J Chem Phys; 2010 Jul 28; 133(4):044110. PubMed ID: 20687636
    [Abstract] [Full Text] [Related]

  • 4. Lennard-Jones systems near solid walls: computing interfacial free energies from molecular simulation methods.
    Benjamin R, Horbach J.
    J Chem Phys; 2013 Aug 28; 139(8):084705. PubMed ID: 24007027
    [Abstract] [Full Text] [Related]

  • 5. Silicon-wall interfacial free energy via thermodynamics integration.
    Shou W, Pan H.
    J Chem Phys; 2016 Nov 14; 145(18):184702. PubMed ID: 27846694
    [Abstract] [Full Text] [Related]

  • 6. Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs-Cahn integration.
    Laird BB, Davidchack RL, Yang Y, Asta M.
    J Chem Phys; 2009 Sep 21; 131(11):114110. PubMed ID: 19778103
    [Abstract] [Full Text] [Related]

  • 7. Toward a robust and general molecular simulation method for computing solid-liquid coexistence.
    Eike DM, Brennecke JF, Maginn EJ.
    J Chem Phys; 2005 Jan 01; 122(1):14115. PubMed ID: 15638650
    [Abstract] [Full Text] [Related]

  • 8. 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]

  • 9. Metastable extension of the liquid-vapor phase equilibrium curve and surface tension.
    Baidakov VG, Protsenko SP, Kozlova ZR, Chernykh GG.
    J Chem Phys; 2007 Jun 07; 126(21):214505. PubMed ID: 17567206
    [Abstract] [Full Text] [Related]

  • 10. Crystal-liquid interfacial free energy via thermodynamic integration.
    Benjamin R, Horbach J.
    J Chem Phys; 2014 Jul 28; 141(4):044715. PubMed ID: 25084945
    [Abstract] [Full Text] [Related]

  • 11. Determination of the solid-fluid coexistence of the n - 6 Lennard-Jones system from free energy calculations.
    Sousa JM, Ferreira AL, Barroso MA.
    J Chem Phys; 2012 May 07; 136(17):174502. PubMed ID: 22583244
    [Abstract] [Full Text] [Related]

  • 12. Nonequilibrium melting and crystallization of a model Lennard-Jones system.
    Luo SN, Strachan A, Swift DC.
    J Chem Phys; 2004 Jun 22; 120(24):11640-9. PubMed ID: 15268198
    [Abstract] [Full Text] [Related]

  • 13. Rapid determination of entropy and free energy of mixtures from molecular dynamics simulations with the two-phase thermodynamic model.
    Lai PK, Hsieh CM, Lin ST.
    Phys Chem Chem Phys; 2012 Nov 21; 14(43):15206-13. PubMed ID: 23041952
    [Abstract] [Full Text] [Related]

  • 14. A mean field approach for computing solid-liquid surface tension for nanoscale interfaces.
    Chiu CC, Ranatunga RJ, Torres Flores D, Pérez DV, Moore PB, Shinoda W, Nielsen SO.
    J Chem Phys; 2010 Feb 07; 132(5):054706. PubMed ID: 20136332
    [Abstract] [Full Text] [Related]

  • 15. Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials.
    Gloor GJ, Jackson G, Blas FJ, de Miguel E.
    J Chem Phys; 2005 Oct 01; 123(13):134703. PubMed ID: 16223322
    [Abstract] [Full Text] [Related]

  • 16. Anisotropic interfacial free energies of the hard-sphere crystal-melt interfaces.
    Mu Y, Houk A, Song X.
    J Phys Chem B; 2005 Apr 14; 109(14):6500-4. PubMed ID: 16851729
    [Abstract] [Full Text] [Related]

  • 17. On the direct calculation of the free energy of quantization for molecular systems in the condensed phase.
    Geerke DP, Luber S, Marti KH, Van Gunsteren WF.
    J Comput Chem; 2009 Mar 14; 30(4):514-23. PubMed ID: 18680218
    [Abstract] [Full Text] [Related]

  • 18. Temperature dependence of the crystal-liquid interfacial free energy and the endpoint of the melting line.
    Baidakov VG, Protsenko SP, Tipeev AO.
    J Chem Phys; 2013 Dec 14; 139(22):224703. PubMed ID: 24329078
    [Abstract] [Full Text] [Related]

  • 19. Monte Carlo simulation methods for computing the wetting and drying properties of model systems.
    Rane KS, Kumar V, Errington JR.
    J Chem Phys; 2011 Dec 21; 135(23):234102. PubMed ID: 22191859
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  • 20. A unified approach to computation of solid and liquid free energy to revisit the solid-fluid equilibrium of Lennard-Jones chains.
    Vorselaars B.
    J Chem Phys; 2015 Mar 21; 142(11):114115. PubMed ID: 25796239
    [Abstract] [Full Text] [Related]

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