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186 related items for PubMed ID: 16771407

  • 1. Solvation of N3- at the water surface: the polarizable continuum model approach.
    Bondesson L, Frediani L, Agren H, Mennucci B.
    J Phys Chem B; 2006 Jun 15; 110(23):11361-8. PubMed ID: 16771407
    [Abstract] [Full Text] [Related]

  • 2. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
    Marenich AV, Cramer CJ, Truhlar DG.
    J Phys Chem B; 2009 May 07; 113(18):6378-96. PubMed ID: 19366259
    [Abstract] [Full Text] [Related]

  • 3. A new quantum method for electrostatic solvation energy of protein.
    Mei Y, Ji C, Zhang JZ.
    J Chem Phys; 2006 Sep 07; 125(9):094906. PubMed ID: 16965118
    [Abstract] [Full Text] [Related]

  • 4. A study on orientation and absorption spectrum of interfacial molecules by using continuum model.
    Ma JY, Wang JB, Li XY, Huang Y, Zhu Q, Fu KX.
    J Comput Chem; 2008 Jan 30; 29(2):198-210. PubMed ID: 17557282
    [Abstract] [Full Text] [Related]

  • 5. Interactions of polarizable media in water: a molecular dynamics approach.
    Wynveen A, Bresme F.
    J Chem Phys; 2006 Mar 14; 124(10):104502. PubMed ID: 16542083
    [Abstract] [Full Text] [Related]

  • 6. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
    Patel SA, Brooks CL.
    J Chem Phys; 2006 May 28; 124(20):204706. PubMed ID: 16774363
    [Abstract] [Full Text] [Related]

  • 7. New approach to free energy of solvation applying continuum models to molecular dynamics simulation.
    Gonçalves PF, Stassen H.
    J Comput Chem; 2002 May 28; 23(7):706-14. PubMed ID: 11948588
    [Abstract] [Full Text] [Related]

  • 8. Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model.
    Curutchet C, Orozco M, Luque FJ, Mennucci B, Tomasi J.
    J Comput Chem; 2006 Nov 30; 27(15):1769-80. PubMed ID: 16917857
    [Abstract] [Full Text] [Related]

  • 9. Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters.
    Geerke DP, van Gunsteren WF.
    J Phys Chem B; 2007 Jun 14; 111(23):6425-36. PubMed ID: 17508737
    [Abstract] [Full Text] [Related]

  • 10. Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.
    Minezawa N, Kato S.
    J Chem Phys; 2007 Feb 07; 126(5):054511. PubMed ID: 17302489
    [Abstract] [Full Text] [Related]

  • 11. Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation.
    Goncalves PF, Stassen H.
    J Chem Phys; 2005 Dec 01; 123(21):214109. PubMed ID: 16356041
    [Abstract] [Full Text] [Related]

  • 12. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ, Larsen RE, Schwartz BJ.
    J Chem Phys; 2008 Oct 28; 129(16):164505. PubMed ID: 19045282
    [Abstract] [Full Text] [Related]

  • 13. A continuum solvent model of the multipolar dispersion solvation energy.
    Duignan TT, Parsons DF, Ninham BW.
    J Phys Chem B; 2013 Aug 15; 117(32):9412-20. PubMed ID: 23837890
    [Abstract] [Full Text] [Related]

  • 14. Electrostatic component of solvation: comparison of SCRF continuum models.
    Curutchet C, Cramer CJ, Truhlar DG, Ruiz-López MF, Rinaldi D, Orozco M, Luque FJ.
    J Comput Chem; 2003 Feb 15; 24(3):284-97. PubMed ID: 12548720
    [Abstract] [Full Text] [Related]

  • 15. Efficient and accurate solvation energy calculation from polarizable continuum models.
    Lin ST, Hsieh CM.
    J Chem Phys; 2006 Sep 28; 125(12):124103. PubMed ID: 17014162
    [Abstract] [Full Text] [Related]

  • 16. FACTS: Fast analytical continuum treatment of solvation.
    Haberthür U, Caflisch A.
    J Comput Chem; 2008 Apr 15; 29(5):701-15. PubMed ID: 17918282
    [Abstract] [Full Text] [Related]

  • 17. Hydrogen bonding and induced dipole moments in water: predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics.
    Dyer PJ, Cummings PT.
    J Chem Phys; 2006 Oct 14; 125(14):144519. PubMed ID: 17042621
    [Abstract] [Full Text] [Related]

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  • 19. Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods.
    Corni S, Cammi R, Mennucci B, Tomasi J.
    J Chem Phys; 2005 Oct 01; 123(13):134512. PubMed ID: 16223319
    [Abstract] [Full Text] [Related]

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