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207 related items for PubMed ID: 18298156

  • 1. 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]

  • 2. 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
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  • 3. Clusters of classical water models.
    Kiss PT, Baranyai A.
    J Chem Phys; 2009 Nov 28; 131(20):204310. PubMed ID: 19947683
    [Abstract] [Full Text] [Related]

  • 4. 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]

  • 5. A quantitative account of quantum effects in liquid water.
    Fanourgakis GS, Schenter GK, Xantheas SS.
    J Chem Phys; 2006 Oct 14; 125(14):141102. PubMed ID: 17042571
    [Abstract] [Full Text] [Related]

  • 6. Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field.
    Liu J, Miller WH, Fanourgakis GS, Xantheas SS, Imoto S, Saito S.
    J Chem Phys; 2011 Dec 28; 135(24):244503. PubMed ID: 22225165
    [Abstract] [Full Text] [Related]

  • 7. The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials.
    Fanourgakis GS, Xantheas SS.
    J Chem Phys; 2006 May 07; 124(17):174504. PubMed ID: 16689580
    [Abstract] [Full Text] [Related]

  • 8. POLIR: polarizable, flexible, transferable water potential optimized for IR spectroscopy.
    Mankoo PK, Keyes T.
    J Chem Phys; 2008 Jul 21; 129(3):034504. PubMed ID: 18647028
    [Abstract] [Full Text] [Related]

  • 9. Polarizable and flexible model for ethanol.
    Wang S, Cann NM.
    J Chem Phys; 2007 Jun 07; 126(21):214502. PubMed ID: 17567203
    [Abstract] [Full Text] [Related]

  • 10. Monte Carlo simulations of critical cluster sizes and nucleation rates of water.
    Merikanto J, Vehkamaki H, Zapadinsky E.
    J Chem Phys; 2004 Jul 08; 121(2):914-24. PubMed ID: 15260623
    [Abstract] [Full Text] [Related]

  • 11. Hybrid diatomics-in-molecules-based quantum mechanical/molecular mechanical approach applied to the modeling of structures and spectra of mixed molecular clusters Arn(HCl)m and Arn(HF)m.
    Bochenkova AV, Suhm MA, Granovsky AA, Nemukhin AV.
    J Chem Phys; 2004 Feb 22; 120(8):3732-43. PubMed ID: 15268536
    [Abstract] [Full Text] [Related]

  • 12. 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]

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  • 14. Quantum effects in liquid water and ice: model dependence.
    Hernández de la Peña L, Kusalik PG.
    J Chem Phys; 2006 Aug 07; 125(5):054512. PubMed ID: 16942231
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  • 18. Water models based on a single potential energy surface and different molecular degrees of freedom.
    Saint-Martin H, Hernández-Cobos J, Ortega-Blake I.
    J Chem Phys; 2005 Jun 08; 122(22):224509. PubMed ID: 15974693
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  • 20. Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water.
    Habershon S, Fanourgakis GS, Manolopoulos DE.
    J Chem Phys; 2008 Aug 21; 129(7):074501. PubMed ID: 19044777
    [Abstract] [Full Text] [Related]

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