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754 related items for PubMed ID: 17718619

  • 1. Quantum effects in liquid water from an ab initio-based polarizable force field.
    Paesani F, Iuchi S, Voth GA.
    J Chem Phys; 2007 Aug 21; 127(7):074506. PubMed ID: 17718619
    [Abstract] [Full Text] [Related]

  • 2. 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]

  • 3. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
    Patel SA, Brooks CL.
    J Chem Phys; 2006 May 28; 124(20):204706. PubMed ID: 16774363
    [Abstract] [Full Text] [Related]

  • 4. Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field.
    Paesani F, Xantheas SS, Voth GA.
    J Phys Chem B; 2009 Oct 01; 113(39):13118-30. PubMed ID: 19722542
    [Abstract] [Full Text] [Related]

  • 5. Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry.
    Miller Y, Thomas JL, Kemp DD, Finlayson-Pitts BJ, Gordon MS, Tobias DJ, Gerber RB.
    J Phys Chem A; 2009 Nov 19; 113(46):12805-14. PubMed ID: 19817362
    [Abstract] [Full Text] [Related]

  • 6. Influence of polarization on structural, thermodynamic, and dynamic properties of ionic liquids obtained from molecular dynamics simulations.
    Bedrov D, Borodin O, Li Z, Smith GD.
    J Phys Chem B; 2010 Apr 22; 114(15):4984-97. PubMed ID: 20337454
    [Abstract] [Full Text] [Related]

  • 7. Dissociation of NaCl in water from ab initio molecular dynamics simulations.
    Timko J, Bucher D, Kuyucak S.
    J Chem Phys; 2010 Mar 21; 132(11):114510. PubMed ID: 20331308
    [Abstract] [Full Text] [Related]

  • 8. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
    Patel S, Mackerell AD, Brooks CL.
    J Comput Chem; 2004 Sep 21; 25(12):1504-14. PubMed ID: 15224394
    [Abstract] [Full Text] [Related]

  • 9. Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water cluster.
    Suzuki K, Tachikawa M, Shiga M.
    J Chem Phys; 2010 Apr 14; 132(14):144108. PubMed ID: 20405986
    [Abstract] [Full Text] [Related]

  • 10. Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters.
    Geerke DP, van Gunsteren WF.
    J Phys Chem B; 2007 Jun 14; 111(23):6425-36. PubMed ID: 17508737
    [Abstract] [Full Text] [Related]

  • 11. Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions.
    Patel S, Brooks CL.
    J Chem Phys; 2005 Oct 22; 123(16):164502. PubMed ID: 16268707
    [Abstract] [Full Text] [Related]

  • 12. Thermodynamic properties for applications in chemical industry via classical force fields.
    Guevara-Carrion G, Hasse H, Vrabec J.
    Top Curr Chem; 2012 Oct 22; 307():201-49. PubMed ID: 21678137
    [Abstract] [Full Text] [Related]

  • 13. Ab initio based polarizable force field parametrization.
    Masia M.
    J Chem Phys; 2008 May 14; 128(18):184107. PubMed ID: 18532799
    [Abstract] [Full Text] [Related]

  • 14. Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations.
    Paesani F.
    Phys Chem Chem Phys; 2011 Nov 28; 13(44):19865-75. PubMed ID: 21892511
    [Abstract] [Full Text] [Related]

  • 15. Structure, stability, and infrared spectroscopy of (H2O)nNH4(+) clusters: a theoretical study at zero and finite temperature.
    Douady J, Calvo F, Spiegelman F.
    J Chem Phys; 2008 Oct 21; 129(15):154305. PubMed ID: 19045191
    [Abstract] [Full Text] [Related]

  • 16. Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics.
    Walker B, Michaelides A.
    J Chem Phys; 2010 Nov 07; 133(17):174306. PubMed ID: 21054031
    [Abstract] [Full Text] [Related]

  • 17. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.
    Izvekov S, Voth GA.
    J Phys Chem B; 2005 Apr 14; 109(14):6573-86. PubMed ID: 16851738
    [Abstract] [Full Text] [Related]

  • 18. Dynamics and structure of Ln(III)-aqua ions: a comparative molecular dynamics study using ab initio based flexible and polarizable model potentials.
    Villa A, Hess B, Saint-Martin H.
    J Phys Chem B; 2009 May 21; 113(20):7270-81. PubMed ID: 19402691
    [Abstract] [Full Text] [Related]

  • 19. Benchmarking polarizable molecular dynamics simulations of aqueous sodium hydroxide by diffraction measurements.
    Vácha R, Megyes T, Bakó I, Pusztai L, Jungwirth P.
    J Phys Chem A; 2009 Apr 23; 113(16):4022-7. PubMed ID: 19209921
    [Abstract] [Full Text] [Related]

  • 20. Temperature effects on the structural and dynamical properties of the Zn(II)-water complex in aqueous solution: a QM/MM molecular dynamics study.
    Fatmi MQ, Hofer TS, Randolf BR, Rode BM.
    J Phys Chem B; 2006 Jan 12; 110(1):616-21. PubMed ID: 16471574
    [Abstract] [Full Text] [Related]

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