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184 related items for PubMed ID: 26626835

  • 1. 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; 2(5):1274-81. PubMed ID: 26626835
    [Abstract] [Full Text] [Related]

  • 2. Vibrational frequencies in Car-Parrinello molecular dynamics.
    Ong SW, Tok ES, Kang HC.
    Phys Chem Chem Phys; 2010 Dec 07; 12(45):14960-6. PubMed ID: 20949201
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter.
    Tangney P.
    J Chem Phys; 2006 Jan 28; 124(4):044111. PubMed ID: 16460153
    [Abstract] [Full Text] [Related]

  • 5. Efficient, "On-the-Fly", Born-Oppenheimer and Car-Parrinello-type Dynamics with Coupled Cluster Accuracy through Fragment Based Electronic Structure.
    Haycraft C, Li J, Iyengar SS.
    J Chem Theory Comput; 2017 May 09; 13(5):1887-1901. PubMed ID: 28362491
    [Abstract] [Full Text] [Related]

  • 6. Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations.
    Izvekov S, Swanson JM.
    J Chem Phys; 2011 May 21; 134(19):194109. PubMed ID: 21599046
    [Abstract] [Full Text] [Related]

  • 7. 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]

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  • 9. 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]

  • 10. Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach.
    Kühne TD, Krack M, Parrinello M.
    J Chem Theory Comput; 2009 Feb 10; 5(2):235-41. PubMed ID: 26610101
    [Abstract] [Full Text] [Related]

  • 11. 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]

  • 12. Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid.
    Mallik BS, Siepmann JI.
    J Phys Chem B; 2010 Oct 07; 114(39):12577-84. PubMed ID: 20843003
    [Abstract] [Full Text] [Related]

  • 13. Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics.
    Wang LP, Song C.
    J Chem Theory Comput; 2019 Aug 13; 15(8):4454-4467. PubMed ID: 31318557
    [Abstract] [Full Text] [Related]

  • 14. 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]

  • 15. Ion-orbital coupling in Car-Parrinello calculations of hydrogen-bond vibrational dynamics: case study with the NH3-HCl dimer.
    Ong SW, Lee BX, Kang HC.
    J Chem Phys; 2011 Sep 14; 135(10):104107. PubMed ID: 21932876
    [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. 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]

  • 18. 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]

  • 19. Structure, stability, thermodynamic properties, and infrared spectra of the protonated water octamer H(+)(H2O)8.
    Karthikeyan S, Park M, Shin I, Kim KS.
    J Phys Chem A; 2008 Oct 16; 112(41):10120-4. PubMed ID: 18788720
    [Abstract] [Full Text] [Related]

  • 20. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.
    Herbert JM, Head-Gordon M.
    J Chem Phys; 2004 Dec 15; 121(23):11542-56. PubMed ID: 15634119
    [Abstract] [Full Text] [Related]

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