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136 related items for PubMed ID: 16833868

  • 1. The influence of solvation and finite temperatures on theWittig reaction: A theoretical study.
    Seth M, Senn HM, Ziegler T.
    J Phys Chem A; 2005 Jun 16; 109(23):5136-43. PubMed ID: 16833868
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  • 2. Density functional theory of solvation and its relation to implicit solvent models.
    Ramirez R, Borgis D.
    J Phys Chem B; 2005 Apr 14; 109(14):6754-63. PubMed ID: 16851760
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  • 3. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM, Peslherbe GH.
    J Phys Chem B; 2008 Jan 17; 112(2):636-49. PubMed ID: 18183959
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  • 4. Absolute solvation free energy of Li+ and Na+ ions in dimethyl sulfoxide solution: a theoretical ab initio and cluster-continuum model study.
    Westphal E, Pliego JR.
    J Chem Phys; 2005 Aug 15; 123(7):074508. PubMed ID: 16229602
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  • 6. Redox entropy of plastocyanin: developing a microscopic view of mesoscopic polar solvation.
    LeBard DN, Matyushov DV.
    J Chem Phys; 2008 Apr 21; 128(15):155106. PubMed ID: 18433287
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  • 7. 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
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  • 9. Theoretical studies of the oxidative addition of azolium salts to a model Wilkinson's catalyst.
    Hawkes KJ, McGuinness DS, Cavell KJ, Yates BF.
    Dalton Trans; 2004 Aug 21; (16):2505-13. PubMed ID: 15303166
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  • 10. Dichlorocarbene addition to cyclopropenes: a computational study.
    Merrer DC, Rablen PR.
    J Org Chem; 2005 Mar 04; 70(5):1630-5. PubMed ID: 15730281
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  • 11. Calculation of the aqueous solvation energy and entropy, as well as free energy, of simple polar solutes.
    Wan S, Stote RH, Karplus M.
    J Chem Phys; 2004 Nov 15; 121(19):9539-48. PubMed ID: 15538876
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  • 12. Dissociation of carbonic acid: gas phase energetics and mechanism from ab initio metadynamics simulations.
    Kumar PP, Kalinichev AG, Kirkpatrick RJ.
    J Chem Phys; 2007 May 28; 126(20):204315. PubMed ID: 17552770
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  • 17. 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
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  • 19. Modeling protic to dipolar aprotic solvent rate acceleration and leaving group effects in S(N)2 reactions: A theoretical study of the reaction of acetate ion with ethyl halides in aqueous and dimethyl sulfoxide solutions.
    Tondo DW, Pliego JR.
    J Phys Chem A; 2005 Jan 27; 109(3):507-11. PubMed ID: 16833372
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