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389 related items for PubMed ID: 21952178

  • 1. Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional.
    McGrath MJ, Kuo IF, Siepmann JI.
    Phys Chem Chem Phys; 2011 Nov 28; 13(44):19943-50. PubMed ID: 21952178
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  • 3. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
    Ruckenstein E, Shulgin IL, Tilson JL.
    J Phys Chem A; 2005 Feb 10; 109(5):807-15. PubMed ID: 16838951
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  • 5. Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.
    McGrath MJ, Siepmann JI, Kuo IF, Mundy CJ, VandeVondele J, Hutter J, Mohamed F, Krack M.
    Chemphyschem; 2005 Sep 05; 6(9):1894-901. PubMed ID: 16080220
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  • 7. Vapor-liquid coexistence curves for methanol and methane using dispersion-corrected density functional theory.
    McGrath MJ, Kuo IF, Ghogomu JN, Mundy CJ, Siepmann JI.
    J Phys Chem B; 2011 Oct 13; 115(40):11688-92. PubMed ID: 21827208
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  • 8. Molecular dynamics simulation of liquid water: hybrid density functionals.
    Todorova T, Seitsonen AP, Hutter J, Kuo IF, Mundy CJ.
    J Phys Chem B; 2006 Mar 02; 110(8):3685-91. PubMed ID: 16494424
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  • 9. First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride.
    McGrath MJ, Ghogomu JN, Mundy CJ, Kuo IF, Siepmann JI.
    Phys Chem Chem Phys; 2010 Jul 21; 12(27):7678-87. PubMed ID: 20508885
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  • 14. Halothane solvation in water and organic solvents from molecular simulations with new polarizable potential function.
    Subbotina JO, Johannes J, Lev B, Noskov SY.
    J Phys Chem B; 2010 May 20; 114(19):6401-8. PubMed ID: 20411978
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  • 16. Structural and dynamical properties of hydrogen fluoride in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics simulation.
    Kritayakornupong C, Vchirawongkwin V, Hofer TS, Rode BM.
    J Phys Chem B; 2008 Sep 25; 112(38):12032-7. PubMed ID: 18729507
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  • 18. On the phase diagram of water with density functional theory potentials: The melting temperature of ice I(h) with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals.
    Yoo S, Zeng XC, Xantheas SS.
    J Chem Phys; 2009 Jun 14; 130(22):221102. PubMed ID: 19530755
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  • 19. Transition from patchlike to clusterlike inhomogeneity arising from hydrogen bonding in water.
    Swiatla-Wojcik D, Szala-Bilnik J.
    J Chem Phys; 2011 Feb 07; 134(5):054121. PubMed ID: 21303106
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