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155 related items for PubMed ID: 21456638

  • 1. Communication: The effect of dispersion corrections on the melting temperature of liquid water.
    Yoo S, Xantheas SS.
    J Chem Phys; 2011 Mar 28; 134(12):121105. PubMed ID: 21456638
    [Abstract] [Full Text] [Related]

  • 2. 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]

  • 3. The Melting Temperature of Liquid Water with the Effective Fragment Potential.
    Brorsen KR, Willow SY, Xantheas SS, Gordon MS.
    J Phys Chem Lett; 2015 Sep 17; 6(18):3555-9. PubMed ID: 26722723
    [Abstract] [Full Text] [Related]

  • 4. The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited.
    Fanourgakis GS, Xantheas SS.
    J Phys Chem A; 2006 Mar 23; 110(11):4100-6. PubMed ID: 16539435
    [Abstract] [Full Text] [Related]

  • 5. 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]

  • 6. The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water.
    VandeVondele J, Mohamed F, Krack M, Hutter J, Sprik M, Parrinello M.
    J Chem Phys; 2005 Jan 01; 122(1):14515. PubMed ID: 15638682
    [Abstract] [Full Text] [Related]

  • 7. Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer.
    Shank A, Wang Y, Kaledin A, Braams BJ, Bowman JM.
    J Chem Phys; 2009 Apr 14; 130(14):144314. PubMed ID: 19368452
    [Abstract] [Full Text] [Related]

  • 8. Melting temperature of ice Ih calculated from coexisting solid-liquid phases.
    Wang J, Yoo S, Bai J, Morris JR, Zeng XC.
    J Chem Phys; 2005 Jul 15; 123(3):36101. PubMed ID: 16080767
    [Abstract] [Full Text] [Related]

  • 9. Hydroxyl radical and hydroxide ion in liquid water: a comparative electron density functional theory study.
    Vassilev P, Louwerse MJ, Baerends EJ.
    J Phys Chem B; 2005 Dec 15; 109(49):23605-10. PubMed ID: 16375337
    [Abstract] [Full Text] [Related]

  • 10. An application of flexible constraints in Monte Carlo simulations of the isobaric--isothermal ensemble of liquid water and ice Ih with the polarizable and flexible mobile charge densities in harmonic oscillators model.
    Saint-Martin H, Hess B, Berendsen HJ.
    J Chem Phys; 2004 Jun 15; 120(23):11133-43. PubMed ID: 15268143
    [Abstract] [Full Text] [Related]

  • 11. 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]

  • 12. 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
    [Abstract] [Full Text] [Related]

  • 13. 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]

  • 14. Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water.
    Fanourgakis GS, Xantheas SS.
    J Chem Phys; 2008 Feb 21; 128(7):074506. PubMed ID: 18298156
    [Abstract] [Full Text] [Related]

  • 15. Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method.
    Akin-Ojo O, Song Y, Wang F.
    J Chem Phys; 2008 Aug 14; 129(6):064108. PubMed ID: 18715052
    [Abstract] [Full Text] [Related]

  • 16. Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics-Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections.
    Lin IC, Seitsonen AP, Tavernelli I, Rothlisberger U.
    J Chem Theory Comput; 2012 Oct 09; 8(10):3902-10. PubMed ID: 26593030
    [Abstract] [Full Text] [Related]

  • 17. Temperature dependence of crystal growth of hexagonal ice (I(h)).
    Rozmanov D, Kusalik PG.
    Phys Chem Chem Phys; 2011 Sep 14; 13(34):15501-11. PubMed ID: 21792403
    [Abstract] [Full Text] [Related]

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

  • 19. Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals.
    Weber V, Merchant S, Dixit PD, Asthagiri D.
    J Chem Phys; 2010 May 28; 132(20):204509. PubMed ID: 20515102
    [Abstract] [Full Text] [Related]

  • 20. An ab initio molecular dynamics study of benzene in water at supercritical conditions: Structure, dynamics, and polarity of hydration shell water and the solute.
    Choudhary A, Chandra A.
    J Chem Phys; 2019 Jul 28; 151(4):044508. PubMed ID: 31370512
    [Abstract] [Full Text] [Related]

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