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242 related items for PubMed ID: 15945755

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  • 3. 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
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  • 4. 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
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  • 5. 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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  • 6. 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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  • 7. 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
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  • 11. 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
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  • 12. 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
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  • 14. 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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  • 15. Dynamical transition of water in the grooves of DNA duplex at low temperature.
    Biswal D, Jana B, Pal S, Bagchi B.
    J Phys Chem B; 2009 Apr 02; 113(13):4394-9. PubMed ID: 19267491
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  • 17. Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations.
    Pham TA, Ogitsu T, Lau EY, Schwegler E.
    J Chem Phys; 2016 Oct 21; 145(15):154501. PubMed ID: 27782470
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  • 19. Car-Parrinello molecular dynamics simulation of Fe 3+ (aq).
    Amira S, Spångberg D, Zelin V, Probst M, Hermansson K.
    J Phys Chem B; 2005 Jul 28; 109(29):14235-42. PubMed ID: 16852787
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  • 20. Toward calculations of the 129Xe chemical shift in Xe@C60 at experimental conditions: relativity, correlation, and dynamics.
    Straka M, Lantto P, Vaara J.
    J Phys Chem A; 2008 Mar 27; 112(12):2658-68. PubMed ID: 18303877
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