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175 related items for PubMed ID: 15267290

  • 1. Towards an assessment of the accuracy of density functional theory for first principles simulations of water.
    Grossman JC, Schwegler E, Draeger EW, Gygi F, Galli G.
    J Chem Phys; 2004 Jan 01; 120(1):300-11. PubMed ID: 15267290
    [Abstract] [Full Text] [Related]

  • 2. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II.
    Schwegler E, Grossman JC, Gygi F, Galli G.
    J Chem Phys; 2004 Sep 15; 121(11):5400-9. PubMed ID: 15352834
    [Abstract] [Full Text] [Related]

  • 3. Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics.
    Sit PH, Marzari N.
    J Chem Phys; 2005 May 22; 122(20):204510. PubMed ID: 15945755
    [Abstract] [Full Text] [Related]

  • 4. 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
    [Abstract] [Full Text] [Related]

  • 5. The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems.
    Xu X, Goddard WA.
    J Chem Phys; 2004 Sep 01; 121(9):4068-82. PubMed ID: 15332952
    [Abstract] [Full Text] [Related]

  • 6. Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited.
    Izvekov S, Voth GA.
    J Chem Phys; 2005 Jul 22; 123(4):044505. PubMed ID: 16095367
    [Abstract] [Full Text] [Related]

  • 7. 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
    [Abstract] [Full Text] [Related]

  • 8. 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
    [Abstract] [Full Text] [Related]

  • 9. Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.
    Izvekov S, Parrinello M, Burnham CJ, Voth GA.
    J Chem Phys; 2004 Jun 15; 120(23):10896-913. PubMed ID: 15268120
    [Abstract] [Full Text] [Related]

  • 10. 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
    [Abstract] [Full Text] [Related]

  • 11. Vibrational properties of vitreous GeSe2 with the Becke-Lee-Yang-Parr density functional.
    Giacomazzi L, Massobrio C, Pasquarello A.
    J Phys Condens Matter; 2011 Jul 27; 23(29):295401. PubMed ID: 21705832
    [Abstract] [Full Text] [Related]

  • 12. Ab initio study of stoichiometric gallium phosphide clusters.
    Kamal C, Ghanty TK, Banerjee A, Chakrabarti A.
    J Chem Phys; 2009 Jan 14; 130(2):024308. PubMed ID: 19154029
    [Abstract] [Full Text] [Related]

  • 13. 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
    [Abstract] [Full Text] [Related]

  • 14. Time-Dependent Properties of Liquid Water:  A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.
    Kuo IF, Mundy CJ, McGrath MJ, Siepmann JI.
    J Chem Theory Comput; 2006 Sep 28; 2(5):1274-81. PubMed ID: 26626835
    [Abstract] [Full Text] [Related]

  • 15. The electronic structure of liquid water within density-functional theory.
    Prendergast D, Grossman JC, Galli G.
    J Chem Phys; 2005 Jul 01; 123(1):014501. PubMed ID: 16035849
    [Abstract] [Full Text] [Related]

  • 16. OD vibrations and hydration structure in an Al3+ (aq) solution from a Car-Parrinello molecular-dynamics simulation.
    Amira S, Spångberg D, Hermansson K.
    J Chem Phys; 2006 Mar 14; 124(10):104501. PubMed ID: 16542082
    [Abstract] [Full Text] [Related]

  • 17. A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co(2+).
    Spezia R, Duvail M, Vitorge P, Cartailler T, Tortajada J, Chillemi G, D'Angelo P, Gaigeot MP.
    J Phys Chem A; 2006 Dec 07; 110(48):13081-8. PubMed ID: 17134169
    [Abstract] [Full Text] [Related]

  • 18. 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
    [Abstract] [Full Text] [Related]

  • 19. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ, Larsen RE, Schwartz BJ.
    J Chem Phys; 2008 Oct 28; 129(16):164505. PubMed ID: 19045282
    [Abstract] [Full Text] [Related]

  • 20. Hydrogen transfer and hydration properties of H(n)PO4(3-n) (n=0-3) in water studied by first principles molecular dynamics simulations.
    Tang E, Di Tommaso D, de Leeuw NH.
    J Chem Phys; 2009 Jun 21; 130(23):234502. PubMed ID: 19548734
    [Abstract] [Full Text] [Related]

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