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Journal Abstract Search

539 related items for PubMed ID: 20030307

  • 1. Relative complexation energies for Li(+) ion in solution: molecular level solvation versus polarizable continuum model study.
    Eilmes A, Kubisiak P.
    J Phys Chem A; 2010 Jan 21; 114(2):973-9. PubMed ID: 20030307
    [Abstract] [Full Text] [Related]

  • 2. Polarizable continuum model study on the solvent effect of polymer matrix in poly(ethylene oxide)-based solid electrolyte.
    Eilmes A, Kubisiak P.
    J Phys Chem A; 2008 Sep 18; 112(37):8849-57. PubMed ID: 18729436
    [Abstract] [Full Text] [Related]

  • 3. Quantum chemistry and molecular dynamics simulation study of dimethyl carbonate: ethylene carbonate electrolytes doped with LiPF6.
    Borodin O, Smith GD.
    J Phys Chem B; 2009 Feb 12; 113(6):1763-76. PubMed ID: 19146427
    [Abstract] [Full Text] [Related]

  • 4. 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]

  • 5. Theoretical study of the enol imine <--> enaminone tautomeric equilibrium in organic solvents.
    Nagy PI, Fabian WM.
    J Phys Chem B; 2006 Dec 14; 110(49):25026-32. PubMed ID: 17149926
    [Abstract] [Full Text] [Related]

  • 6. Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics model.
    Jaramillo P, Pérez P, Fuentealba P, Canuto S, Coutinho K.
    J Phys Chem B; 2009 Apr 02; 113(13):4314-22. PubMed ID: 19320524
    [Abstract] [Full Text] [Related]

  • 7. Monte Carlo simulations of the solution structure of simple alcohols in water-acetonitrile mixtures.
    Nagy PI, Erhardt PW.
    J Phys Chem B; 2005 Mar 31; 109(12):5855-72. PubMed ID: 16851638
    [Abstract] [Full Text] [Related]

  • 8. Potential energy curves for cation-pi interactions: off-axis configurations are also attractive.
    Marshall MS, Steele RP, Thanthiriwatte KS, Sherrill CD.
    J Phys Chem A; 2009 Dec 03; 113(48):13628-32. PubMed ID: 19886621
    [Abstract] [Full Text] [Related]

  • 9. 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]

  • 10. Development of many-body polarizable force fields for Li-battery components: 1. Ether, alkane, and carbonate-based solvents.
    Borodin O, Smith GD.
    J Phys Chem B; 2006 Mar 30; 110(12):6279-92. PubMed ID: 16553446
    [Abstract] [Full Text] [Related]

  • 11. Quasichemical and structural analysis of polarizable anion hydration.
    Rogers DM, Beck TL.
    J Chem Phys; 2010 Jan 07; 132(1):014505. PubMed ID: 20078170
    [Abstract] [Full Text] [Related]

  • 12. Halothane solvation in water and organic solvents from molecular simulations with new polarizable potential function.
    Subbotina JO, Johannes J, Lev B, Noskov SY.
    J Phys Chem B; 2010 May 20; 114(19):6401-8. PubMed ID: 20411978
    [Abstract] [Full Text] [Related]

  • 13. Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.
    Vorobjev YN, Almagro JC, Hermans J.
    Proteins; 1998 Sep 01; 32(4):399-413. PubMed ID: 9726412
    [Abstract] [Full Text] [Related]

  • 14. Solvation model induced structural changes in peptides. A quantum chemical study on Ramachandran surfaces and conformers of alanine diamide using the polarizable continuum model.
    Hudáky I, Hudáky P, Perczel A.
    J Comput Chem; 2004 Sep 01; 25(12):1522-31. PubMed ID: 15224396
    [Abstract] [Full Text] [Related]

  • 15. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments.
    Pasalić H, Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Georg HC, Moraes TF, Coutinho K, Canuto S, Lischka H.
    J Comput Chem; 2010 Jul 30; 31(10):2046-55. PubMed ID: 20127744
    [Abstract] [Full Text] [Related]

  • 16. Thermochemistry of arylselanyl radicals and the pertinent ions in acetonitrile.
    Holm AH, Yusta L, Carlqvist P, Brinck T, Daasbjerg K.
    J Am Chem Soc; 2003 Feb 26; 125(8):2148-57. PubMed ID: 12590543
    [Abstract] [Full Text] [Related]

  • 17. Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration.
    Genheden S, Mikulskis P, Hu L, Kongsted J, Söderhjelm P, Ryde U.
    J Am Chem Soc; 2011 Aug 24; 133(33):13081-92. PubMed ID: 21728337
    [Abstract] [Full Text] [Related]

  • 18. Structure, bonding, and solvation of dilithiodiamines.
    Pratt LM, Mu R.
    J Org Chem; 2004 Oct 29; 69(22):7519-24. PubMed ID: 15497977
    [Abstract] [Full Text] [Related]

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  • 20. Quantum chemical study of solvent and substituent effects on the 1,5-hydride shift in 2,6-dimethyl-2-heptyl cations.
    Vrcek V, Vinkovic Vrcek I, Siehl HU.
    J Phys Chem A; 2006 Feb 09; 110(5):1868-74. PubMed ID: 16451019
    [Abstract] [Full Text] [Related]

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