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278 related items for PubMed ID: 21384988

  • 1. 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
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  • 2. 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
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  • 4. Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III.
    Ramírez R, Neuerburg N, Fernández-Serra MV, Herrero CP.
    J Chem Phys; 2012 Jul 28; 137(4):044502. PubMed ID: 22852626
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  • 5. 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
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  • 6. 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
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  • 7. 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
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  • 8. 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
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  • 11. 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
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  • 12. The melting temperature of the most common models of water.
    Vega C, Sanz E, Abascal JL.
    J Chem Phys; 2005 Mar 15; 122(11):114507. PubMed ID: 15836229
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  • 14. 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
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  • 18. Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations.
    Reilly AM, Habershon S, Morrison CA, Rankin DW.
    J Chem Phys; 2010 Mar 07; 132(9):094502. PubMed ID: 20210400
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  • 19. 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
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  • 20. Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the fourth order Trotter expansion.
    Suzuki K, Shiga M, Tachikawa M.
    J Chem Phys; 2008 Oct 14; 129(14):144310. PubMed ID: 19045150
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