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220 related items for PubMed ID: 17388536

  • 1. Anisotropic united atom model including the electrostatic interactions of benzene.
    Bonnaud P, Nieto-Draghi C, Ungerer P.
    J Phys Chem B; 2007 Apr 12; 111(14):3730-41. PubMed ID: 17388536
    [Abstract] [Full Text] [Related]

  • 2. Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. III. Polyaromatic and naphthenoaromatic hydrocarbons.
    Ahunbay MG, Perez-Pellitero J, Contreras-Camacho RO, Teuler JM, Ungerer P, Mackie AD, Lachet V.
    J Phys Chem B; 2005 Feb 24; 109(7):2970-6. PubMed ID: 16851311
    [Abstract] [Full Text] [Related]

  • 3. Extension of a charged anisotropic united atoms model to polycyclic aromatic compounds.
    Creton B, de Bruin T, Lachet V, Nieto-Draghi C.
    J Phys Chem B; 2010 May 20; 114(19):6522-30. PubMed ID: 20420410
    [Abstract] [Full Text] [Related]

  • 4. An optimized molecular potential for carbon dioxide.
    Zhang Z, Duan Z.
    J Chem Phys; 2005 Jun 01; 122(21):214507. PubMed ID: 15974754
    [Abstract] [Full Text] [Related]

  • 5. Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide.
    Do H, Wheatley RJ, Hirst JD.
    J Phys Chem B; 2010 Mar 25; 114(11):3879-86. PubMed ID: 20184300
    [Abstract] [Full Text] [Related]

  • 6. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: improvement of transport properties.
    Nieto-Draghi C, Ungerer P, Rousseau B.
    J Chem Phys; 2006 Jul 28; 125(4):44517. PubMed ID: 16942166
    [Abstract] [Full Text] [Related]

  • 7. Vapor-liquid and vapor-solid phase equilibria for united-atom benzene models near their triple points: the importance of quadrupolar interactions.
    Zhao XS, Chen B, Karaborni S, Siepmann JI.
    J Phys Chem B; 2005 Mar 24; 109(11):5368-74. PubMed ID: 16863203
    [Abstract] [Full Text] [Related]

  • 8. Transferable force field for alcohols and polyalcohols.
    Ferrando N, Lachet V, Teuler JM, Boutin A.
    J Phys Chem B; 2009 Apr 30; 113(17):5985-95. PubMed ID: 19344171
    [Abstract] [Full Text] [Related]

  • 9. Anisotropic united-atoms (AUA) potential for alcohols.
    Pérez-Pellitero J, Bourasseau E, Demachy I, Ridard J, Ungerer P, Mackie AD.
    J Phys Chem B; 2008 Aug 14; 112(32):9853-63. PubMed ID: 18646801
    [Abstract] [Full Text] [Related]

  • 10. Transferable force field for equilibrium and transport properties in linear, branched, and bifunctional amines I. Primary amines.
    Orozco GA, Nieto-Draghi C, Mackie AD, Lachet V.
    J Phys Chem B; 2011 Dec 15; 115(49):14617-25. PubMed ID: 22034922
    [Abstract] [Full Text] [Related]

  • 11. Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model.
    van Mourik T, Price SL, Clary DC.
    Faraday Discuss; 2001 Dec 15; (118):95-108; discussion 109-19. PubMed ID: 11605284
    [Abstract] [Full Text] [Related]

  • 12. 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]

  • 13. Interfacial properties of cyclic hydrocarbons: a Monte Carlo study.
    Janecek J, Krienke H, Schmeer G.
    J Phys Chem B; 2006 Apr 06; 110(13):6916-23. PubMed ID: 16571003
    [Abstract] [Full Text] [Related]

  • 14. Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.
    Jiang H, Moultos OA, Economou IG, Panagiotopoulos AZ.
    J Phys Chem B; 2016 Feb 11; 120(5):984-94. PubMed ID: 26788614
    [Abstract] [Full Text] [Related]

  • 15. Thermodynamic and transport properties of carbon dioxide from molecular simulation.
    Nieto-Draghi C, de Bruin T, Pérez-Pellitero J, Bonet Avalos J, Mackie AD.
    J Chem Phys; 2007 Feb 14; 126(6):064509. PubMed ID: 17313231
    [Abstract] [Full Text] [Related]

  • 16. Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation.
    Ferrando N, Lachet V, Boutin A.
    J Phys Chem B; 2010 Jul 08; 114(26):8680-8. PubMed ID: 20540589
    [Abstract] [Full Text] [Related]

  • 17. An anisotropic united atoms (AUA) potential for thiophenes.
    Pérez-Pellitero J, Ungerer P, Mackie AD.
    J Phys Chem B; 2007 May 03; 111(17):4460-6. PubMed ID: 17408254
    [Abstract] [Full Text] [Related]

  • 18. Phase equilibria in carbon dioxide expanded solvents: Experiments and molecular simulations.
    Houndonougbo Y, Jin H, Rajagopalan B, Wong K, Kuczera K, Subramaniam B, Laird B.
    J Phys Chem B; 2006 Jul 06; 110(26):13195-202. PubMed ID: 16805632
    [Abstract] [Full Text] [Related]

  • 19. Theoretical and computational investigations on thermodynamic properties, effective site diameters, and molecular free volume of carbon disulfide fluid.
    Eskandari Nasrabad A, Laghaei R.
    J Chem Phys; 2006 Oct 21; 125(15):154505. PubMed ID: 17059270
    [Abstract] [Full Text] [Related]

  • 20. Prediction of the temperature dependence of the surface tension of SO2, N2, O2, and Ar by Monte Carlo molecular simulations.
    Neyt JC, Wender A, Lachet V, Malfreyt P.
    J Phys Chem B; 2011 Aug 04; 115(30):9421-30. PubMed ID: 21711018
    [Abstract] [Full Text] [Related]

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