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689 related items for PubMed ID: 18532799

  • 1. Ab initio based polarizable force field parametrization.
    Masia M.
    J Chem Phys; 2008 May 14; 128(18):184107. PubMed ID: 18532799
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  • 4. 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
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  • 5. 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
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  • 8. Hydrogen bonding and induced dipole moments in water: predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics.
    Dyer PJ, Cummings PT.
    J Chem Phys; 2006 Oct 14; 125(14):144519. PubMed ID: 17042621
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  • 9. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.
    Jiang N, Ma J.
    J Phys Chem A; 2008 Oct 09; 112(40):9854-67. PubMed ID: 18788721
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  • 10. Development of complex classical force fields through force matching to ab initio data: application to a room-temperature ionic liquid.
    Youngs TG, Del Pópolo MG, Kohanoff J.
    J Phys Chem B; 2006 Mar 23; 110(11):5697-707. PubMed ID: 16539515
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  • 11. 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
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  • 12. Key role of the polarization anisotropy of water in modeling classical polarizable force fields.
    Piquemal JP, Chelli R, Procacci P, Gresh N.
    J Phys Chem A; 2007 Aug 23; 111(33):8170-6. PubMed ID: 17665882
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  • 14. 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
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  • 16. 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
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  • 19. Investigating hydroxide anion interfacial activity by classical and multistate empirical valence bond molecular dynamics simulations.
    Wick CD, Dang LX.
    J Phys Chem A; 2009 Jun 04; 113(22):6356-64. PubMed ID: 19391589
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  • 20. Investigation of polarization effects in the gramicidin A channel from ab initio molecular dynamics simulations.
    Timko J, Kuyucak S.
    J Chem Phys; 2012 Nov 28; 137(20):205106. PubMed ID: 23206041
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