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178 related items for PubMed ID: 16509739

  • 1. Molecular dynamics study of the thermodynamic properties of calcium apatites. 2. Monoclinic phases.
    Cruz FJ, Canongia Lopes JN, Calado JC.
    J Phys Chem B; 2006 Mar 09; 110(9):4387-92. PubMed ID: 16509739
    [Abstract] [Full Text] [Related]

  • 2. A molecular dynamics study of the thermodynamic properties of calcium apatites. 1. Hexagonal phases.
    Cruz FJ, Lopes JN, Calado JC, Minas da Piedade ME.
    J Phys Chem B; 2005 Dec 29; 109(51):24473-9. PubMed ID: 16375450
    [Abstract] [Full Text] [Related]

  • 3. Molecular dynamics simulation of liquid sulfur dioxide.
    Ribeiro MC.
    J Phys Chem B; 2006 May 04; 110(17):8789-97. PubMed ID: 16640437
    [Abstract] [Full Text] [Related]

  • 4. Thermal- and pressure-induced cooperative spin transition in the 2D and 3D coordination polymers {Fe(5-Br-pmd)z[M(CN)x]y} (M=AgI, AuI, NiII, PdII, PtII).
    Agustí G, Gaspar AB, Muñoz MC, Real JA.
    Inorg Chem; 2007 Nov 12; 46(23):9646-54. PubMed ID: 17927168
    [Abstract] [Full Text] [Related]

  • 5. Ab initio and molecular dynamics studies of crystalline TNAD (trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin).
    Qiu L, Xiao HM, Zhu WH, Xiao JJ, Zhu W.
    J Phys Chem B; 2006 Jun 08; 110(22):10651-61. PubMed ID: 16771311
    [Abstract] [Full Text] [Related]

  • 6. Pressure and temperature dependence of hydrophobic hydration: volumetric, compressibility, and thermodynamic signatures.
    Moghaddam MS, Chan HS.
    J Chem Phys; 2007 Mar 21; 126(11):114507. PubMed ID: 17381220
    [Abstract] [Full Text] [Related]

  • 7. Orientational melting and reorientational motion in a cubane molecular crystal: a molecular simulation study.
    Murugan NA.
    J Phys Chem B; 2005 Dec 22; 109(50):23955-62. PubMed ID: 16375384
    [Abstract] [Full Text] [Related]

  • 8. Combined magnetic and single-crystal X-ray structural study of the linear chain antiferromagnet [(CH3)4N][MnCl3] under varying pressure.
    Tancharakorn S, Fabbiani FP, Allan DR, Kamenev KV, Robertson N.
    J Am Chem Soc; 2006 Jul 19; 128(28):9205-10. PubMed ID: 16834394
    [Abstract] [Full Text] [Related]

  • 9. Computing the melting point and thermodynamic stability of the orthorhombic and monoclinic crystalline polymorphs of the ionic liquid 1-n-butyl-3-methylimidazolium chloride.
    Jayaraman S, Maginn EJ.
    J Chem Phys; 2007 Dec 07; 127(21):214504. PubMed ID: 18067361
    [Abstract] [Full Text] [Related]

  • 10. Molecular dynamics simulation of poly(ethylene terephthalate) oligomers.
    Wang Q, Keffer DJ, Petrovan S, Thomas JB.
    J Phys Chem B; 2010 Jan 21; 114(2):786-95. PubMed ID: 20017524
    [Abstract] [Full Text] [Related]

  • 11. Comparison of the heat- and pressure-induced helix-coil transition of two DNA copolymers.
    Rayan G, Macgregor RB.
    J Phys Chem B; 2005 Aug 18; 109(32):15558-65. PubMed ID: 16852973
    [Abstract] [Full Text] [Related]

  • 12. A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature.
    Bedrov D, Borodin O, Smith GD, Sewell TD, Dattelbaum DM, Stevens LL.
    J Chem Phys; 2009 Dec 14; 131(22):224703. PubMed ID: 20001072
    [Abstract] [Full Text] [Related]

  • 13. Ab initio equation of state of an organic molecular crystal: 1,1-diamino-2,2-dinitroethylene.
    Zerilli FJ, Kuklja MM.
    J Phys Chem A; 2007 Mar 08; 111(9):1721-5. PubMed ID: 17295460
    [Abstract] [Full Text] [Related]

  • 14. Temperature and pressure dependence of alanine dipeptide studied by multibaric-multithermal molecular dynamics simulations.
    Okumura H, Okamoto Y.
    J Phys Chem B; 2008 Sep 25; 112(38):12038-49. PubMed ID: 18761432
    [Abstract] [Full Text] [Related]

  • 15. Molecular based equation of state for shocked liquid nitromethane.
    Desbiens N, Bourasseau E, Maillet JB, Soulard L.
    J Hazard Mater; 2009 Jul 30; 166(2-3):1120-6. PubMed ID: 19217711
    [Abstract] [Full Text] [Related]

  • 16. Molecular dynamics in the isothermal-isobaric ensemble: the requirement of a "shell" molecule. II. Simulation results.
    Uline MJ, Corti DS.
    J Chem Phys; 2005 Oct 22; 123(16):164102. PubMed ID: 16268676
    [Abstract] [Full Text] [Related]

  • 17. Kinetics, mechanism, and thermochemistry of the gas phase reaction of atomic chlorine with dimethyl sulfoxide.
    Nicovich JM, Parthasarathy S, Pope FD, Pegus AT, McKee ML, Wine PH.
    J Phys Chem A; 2006 Jun 01; 110(21):6874-85. PubMed ID: 16722703
    [Abstract] [Full Text] [Related]

  • 18. Critical properties and high-pressure volumetric behavior of the carbon dioxide+propane system at T=308.15 k. Krichevskii function and related thermodynamic properties.
    Blanco ST, Gil L, García-Giménez P, Artal M, Otín S, Velasco I.
    J Phys Chem B; 2009 May 21; 113(20):7243-56. PubMed ID: 19397315
    [Abstract] [Full Text] [Related]

  • 19. Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene.
    Tsolou G, Harmandaris VA, Mavrantzas VG.
    J Chem Phys; 2006 Feb 28; 124(8):084906. PubMed ID: 16512741
    [Abstract] [Full Text] [Related]

  • 20. Shear thinning and shear dilatancy of liquid n-hexadecane via equilibrium and nonequilibrium molecular dynamics simulations: Temperature, pressure, and density effects.
    Tseng HC, Wu JS, Chang RY.
    J Chem Phys; 2008 Jul 07; 129(1):014502. PubMed ID: 18624478
    [Abstract] [Full Text] [Related]

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