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337 related items for PubMed ID: 16223309

  • 1. 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]

  • 2. 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]

  • 3. An accurate and simple quantum model for liquid water.
    Paesani F, Zhang W, Case DA, Cheatham TE, Voth GA.
    J Chem Phys; 2006 Nov 14; 125(18):184507. PubMed ID: 17115765
    [Abstract] [Full Text] [Related]

  • 4. 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]

  • 5. 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]

  • 6. Heat capacity of water: A signature of nuclear quantum effects.
    Vega C, Conde MM, McBride C, Abascal JL, Noya EG, Ramirez R, Sesé LM.
    J Chem Phys; 2010 Jan 28; 132(4):046101. PubMed ID: 20113070
    [Abstract] [Full Text] [Related]

  • 7. Quantum simulation of the heat capacity of water.
    Shinoda W, Shiga M.
    Phys Rev E Stat Nonlin Soft Matter Phys; 2005 Apr 28; 71(4 Pt 1):041204. PubMed ID: 15903661
    [Abstract] [Full Text] [Related]

  • 8. Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes.
    Wang Q, Hammes-Schiffer S.
    J Chem Phys; 2006 Nov 14; 125(18):184102. PubMed ID: 17115733
    [Abstract] [Full Text] [Related]

  • 9. 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]

  • 10. Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulation.
    Tachikawa M, Shiga M.
    J Chem Phys; 2004 Sep 22; 121(12):5985-91. PubMed ID: 15367026
    [Abstract] [Full Text] [Related]

  • 11. Path integral calculation of free energies: quantum effects on the melting temperature of neon.
    Ramírez R, Herrero CP, Antonelli A, Hernández ER.
    J Chem Phys; 2008 Aug 14; 129(6):064110. PubMed ID: 18715054
    [Abstract] [Full Text] [Related]

  • 12. 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
    [Abstract] [Full Text] [Related]

  • 13. Atomistic simulation of solid-liquid coexistence for molecular systems: application to triazole and benzene.
    Eike DM, Maginn EJ.
    J Chem Phys; 2006 Apr 28; 124(16):164503. PubMed ID: 16674142
    [Abstract] [Full Text] [Related]

  • 14. Accelerating the convergence of path integral dynamics with a generalized Langevin equation.
    Ceriotti M, Manolopoulos DE, Parrinello M.
    J Chem Phys; 2011 Feb 28; 134(8):084104. PubMed ID: 21361524
    [Abstract] [Full Text] [Related]

  • 15. Quantum Corrections to Classical Molecular Dynamics Simulations of Water and Ice.
    Waheed Q, Edholm O.
    J Chem Theory Comput; 2011 Sep 13; 7(9):2903-9. PubMed ID: 26605479
    [Abstract] [Full Text] [Related]

  • 16. 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]

  • 17. Proton momentum distribution in water: an open path integral molecular dynamics study.
    Morrone JA, Srinivasan V, Sebastiani D, Car R.
    J Chem Phys; 2007 Jun 21; 126(23):234504. PubMed ID: 17600422
    [Abstract] [Full Text] [Related]

  • 18. Critical comparison of classical and quantum mechanical treatments of the phase equilibria of water.
    Wick CD, Schenter GK.
    J Chem Phys; 2006 Mar 21; 124(11):114505. PubMed ID: 16555899
    [Abstract] [Full Text] [Related]

  • 19. 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]

  • 20. Quantum diffusion in liquid water from ring polymer molecular dynamics.
    Miller TF, Manolopoulos DE.
    J Chem Phys; 2005 Oct 15; 123(15):154504. PubMed ID: 16252959
    [Abstract] [Full Text] [Related]

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