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296 related items for PubMed ID: 22697552

  • 1. Density dependence of the entropy and the solvation shell structure in supercritical water via molecular dynamics simulation.
    Ma H.
    J Chem Phys; 2012 Jun 07; 136(21):214501. PubMed ID: 22697552
    [Abstract] [Full Text] [Related]

  • 2. Density dependence of hydrogen bonding and the translational-orientational structural order in supercritical water: a molecular dynamics study.
    Ma H, Ma J.
    J Chem Phys; 2011 Aug 07; 135(5):054504. PubMed ID: 21823709
    [Abstract] [Full Text] [Related]

  • 3. Structural properties of hydration shell around various conformations of simple polypeptides.
    Czapiewski D, Zielkiewicz J.
    J Phys Chem B; 2010 Apr 08; 114(13):4536-50. PubMed ID: 20232827
    [Abstract] [Full Text] [Related]

  • 4. Two-particle entropy and structural ordering in liquid water.
    Zielkiewicz J.
    J Phys Chem B; 2008 Jul 03; 112(26):7810-5. PubMed ID: 18533700
    [Abstract] [Full Text] [Related]

  • 5. Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs.
    Kamath G, Deshmukh SA, Sankaranarayanan SK.
    J Phys Condens Matter; 2013 Jul 31; 25(30):305003. PubMed ID: 23819970
    [Abstract] [Full Text] [Related]

  • 6. Solvation shell dynamics studied by molecular dynamics simulation in relation to the translational and rotational dynamics of supercritical water and benzene.
    Yoshida K, Matubayasi N, Nakahara M.
    J Chem Phys; 2007 Nov 07; 127(17):174509. PubMed ID: 17994829
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  • 7. A first principles molecular dynamics study of lithium atom solvation in binary liquid mixture of water and ammonia: structural, electronic, and dynamical properties.
    Pratihar S, Chandra A.
    J Chem Phys; 2011 Jan 14; 134(2):024519. PubMed ID: 21241132
    [Abstract] [Full Text] [Related]

  • 8. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
    Cauët E, Bogatko S, Weare JH, Fulton JL, Schenter GK, Bylaska EJ.
    J Chem Phys; 2010 May 21; 132(19):194502. PubMed ID: 20499974
    [Abstract] [Full Text] [Related]

  • 9. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.
    Park S, Odelius M, Gaffney KJ.
    J Phys Chem B; 2009 Jun 04; 113(22):7825-35. PubMed ID: 19435307
    [Abstract] [Full Text] [Related]

  • 10. Structural properties of water: comparison of the SPC, SPCE, TIP4P, and TIP5P models of water.
    Zielkiewicz J.
    J Chem Phys; 2005 Sep 08; 123(10):104501. PubMed ID: 16178604
    [Abstract] [Full Text] [Related]

  • 11. The hydrogen bond network structure within the hydration shell around simple osmolytes: urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model.
    Kuffel A, Zielkiewicz J.
    J Chem Phys; 2010 Jul 21; 133(3):035102. PubMed ID: 20649360
    [Abstract] [Full Text] [Related]

  • 12. On the use of excess entropy scaling to describe the dynamic properties of water.
    Chopra R, Truskett TM, Errington JR.
    J Phys Chem B; 2010 Aug 19; 114(32):10558-66. PubMed ID: 20701386
    [Abstract] [Full Text] [Related]

  • 13. Thermodynamic, diffusional, and structural anomalies in rigid-body water models.
    Agarwal M, Alam MP, Chakravarty C.
    J Phys Chem B; 2011 Jun 02; 115(21):6935-45. PubMed ID: 21553909
    [Abstract] [Full Text] [Related]

  • 14. Solvation theory to provide a molecular interpretation of the hydrophobic entropy loss of noble-gas hydration.
    Irudayam SJ, Henchman RH.
    J Phys Condens Matter; 2010 Jul 21; 22(28):284108. PubMed ID: 21399280
    [Abstract] [Full Text] [Related]

  • 15. Correlation of structural order, anomalous density, and hydrogen bonding network of liquid water.
    Bandyopadhyay D, Mohan S, Ghosh SK, Choudhury N.
    J Phys Chem B; 2013 Jul 25; 117(29):8831-43. PubMed ID: 23859122
    [Abstract] [Full Text] [Related]

  • 16. Structure of the first- and second-neighbor shells of simulated water: quantitative relation to translational and orientational order.
    Yan Z, Buldyrev SV, Kumar P, Giovambattista N, Debenedetti PG, Stanley HE.
    Phys Rev E Stat Nonlin Soft Matter Phys; 2007 Nov 25; 76(5 Pt 1):051201. PubMed ID: 18233643
    [Abstract] [Full Text] [Related]

  • 17. Molecular origin of the hydrophobic effect: analysis using the angle-dependent integral equation theory.
    Kinoshita M.
    J Chem Phys; 2008 Jan 14; 128(2):024507. PubMed ID: 18205459
    [Abstract] [Full Text] [Related]

  • 18. Order and correlation contributions to the entropy of hydrophobic solvation.
    Liu M, Besford QA, Mulvaney T, Gray-Weale A.
    J Chem Phys; 2015 Mar 21; 142(11):114117. PubMed ID: 25796241
    [Abstract] [Full Text] [Related]

  • 19. Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations.
    Lin ST, Maiti PK, Goddard WA.
    J Phys Chem B; 2010 Jun 24; 114(24):8191-8. PubMed ID: 20504009
    [Abstract] [Full Text] [Related]

  • 20. Spatial decomposition of solvation free energy based on the 3D integral equation theory of molecular liquid: application to miniproteins.
    Yamazaki T, Kovalenko A.
    J Phys Chem B; 2011 Jan 20; 115(2):310-8. PubMed ID: 21166382
    [Abstract] [Full Text] [Related]

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