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212 related items for PubMed ID: 22852630

  • 1. Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections.
    Ma Z, Zhang Y, Tuckerman ME.
    J Chem Phys; 2012 Jul 28; 137(4):044506. PubMed ID: 22852630
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  • 4. 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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  • 8. Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions.
    Schmidt J, VandeVondele J, Kuo IF, Sebastiani D, Siepmann JI, Hutter J, Mundy CJ.
    J Phys Chem B; 2009 Sep 03; 113(35):11959-64. PubMed ID: 19663399
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  • 9. Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.
    Lee HS, Tuckerman ME.
    J Chem Phys; 2006 Oct 21; 125(15):154507. PubMed ID: 17059272
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  • 11. Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet.
    Rana MK, Chandra A.
    J Chem Phys; 2013 May 28; 138(20):204702. PubMed ID: 23742495
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  • 12. Hydration and coordination of K+ solvation in water from ab initio molecular-dynamics simulation.
    Liu Y, Lu H, Wu Y, Hu T, Li Q.
    J Chem Phys; 2010 Mar 28; 132(12):124503. PubMed ID: 20370129
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  • 14. Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.
    Baer MD, Mundy CJ, McGrath MJ, Kuo IF, Siepmann JI, Tobias DJ.
    J Chem Phys; 2011 Sep 28; 135(12):124712. PubMed ID: 21974557
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  • 18. Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.
    Lee HS, Tuckerman ME.
    J Chem Phys; 2007 Apr 28; 126(16):164501. PubMed ID: 17477608
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