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155 related items for PubMed ID: 21456638

  • 21. Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice.
    Imoto S, Xantheas SS, Saito S.
    J Chem Phys; 2013 Feb 07; 138(5):054506. PubMed ID: 23406132
    [Abstract] [Full Text] [Related]

  • 22. 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
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  • 23. 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]

  • 24. Ab initio melting curve of molybdenum by the phase coexistence method.
    Cazorla C, Gillan MJ, Taioli S, Alfè D.
    J Chem Phys; 2007 May 21; 126(19):194502. PubMed ID: 17523817
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  • 25. 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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  • 26. Quantum path integral simulation of isotope effects in the melting temperature of ice Ih.
    Ramírez R, Herrero CP.
    J Chem Phys; 2010 Oct 14; 133(14):144511. PubMed ID: 20950021
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  • 27. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
    Cauët E, Bogatko S, Weare JH, Fulton JL, Schenter GK, Bylaska EJ.
    J Chem Phys; 2010 May 21; 132(19):194502. PubMed ID: 20499974
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  • 28. 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
    [Abstract] [Full Text] [Related]

  • 29. The ice-vapor interface and the melting point of ice I(h) for the polarizable POL3 water model.
    Muchová E, Gladich I, Picaud S, Hoang PN, Roeselová M.
    J Phys Chem A; 2011 Jun 16; 115(23):5973-82. PubMed ID: 21452834
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  • 30. 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]

  • 31. Dissociative melting of ice VII at high pressure.
    Goncharov AF, Sanloup C, Goldman N, Crowhurst JC, Bastea S, Howard WM, Fried LE, Guignot N, Mezouar M, Meng Y.
    J Chem Phys; 2009 Mar 28; 130(12):124514. PubMed ID: 19334858
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  • 32. Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations.
    Choudhary A, Chandra A.
    Phys Chem Chem Phys; 2016 Feb 17; 18(8):6132-45. PubMed ID: 26847163
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  • 33. Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I(h).
    Gladich I, Roeselová M.
    Phys Chem Chem Phys; 2012 Aug 28; 14(32):11371-85. PubMed ID: 22801804
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  • 34. Communication: Thermodynamics of water modeled using ab initio simulations.
    Weber V, Asthagiri D.
    J Chem Phys; 2010 Oct 14; 133(14):141101. PubMed ID: 20949978
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  • 35. Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study.
    Priyadarsini A, Dasari S, Mallik BS.
    J Phys Chem A; 2020 Jul 23; 124(29):6039-6049. PubMed ID: 32574045
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  • 36. Mass density fluctuations in quantum and classical descriptions of liquid water.
    Galib M, Duignan TT, Misteli Y, Baer MD, Schenter GK, Hutter J, Mundy CJ.
    J Chem Phys; 2017 Jun 28; 146(24):244501. PubMed ID: 28668048
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  • 37. Quantum effects in liquid water from an ab initio-based polarizable force field.
    Paesani F, Iuchi S, Voth GA.
    J Chem Phys; 2007 Aug 21; 127(7):074506. PubMed ID: 17718619
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  • 38. Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics.
    Fry JL, Nizkorodov SA, Okumura M, Roehl CM, Francisco JS, Wennberg PO.
    J Chem Phys; 2004 Jul 15; 121(3):1432-48. PubMed ID: 15260688
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  • 39. Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab initio molecular dynamics study.
    Kayal A, Chandra A.
    J Chem Phys; 2017 Oct 28; 147(16):164704. PubMed ID: 29096489
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  • 40. Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics.
    Whitfield TW, Crain J, Martyna GJ.
    J Chem Phys; 2006 Mar 07; 124(9):94503. PubMed ID: 16526863
    [Abstract] [Full Text] [Related]

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