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Journal Abstract Search

1421 related items for PubMed ID: 19320524

  • 1. 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
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  • 2. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V, Lyra ML, Coutinho K, Canuto S.
    J Chem Phys; 2011 Oct 14; 135(14):144103. PubMed ID: 22010694
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  • 3. Solvent effects on the UV-visible absorption spectrum of benzophenone in water: a combined Monte Carlo quantum mechanics study including solute polarization.
    Georg HC, Coutinho K, Canuto S.
    J Chem Phys; 2007 Jan 21; 126(3):034507. PubMed ID: 17249884
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  • 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
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  • 8. Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies.
    Manzoni V, Lyra ML, Gester RM, Coutinho K, Canuto S.
    Phys Chem Chem Phys; 2010 Nov 14; 12(42):14023-33. PubMed ID: 20856965
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  • 10. Probing supercritical water with the n-pi* transition of acetone: a Monte Carlo/quantum mechanics study.
    Fonseca TL, Coutinho K, Canuto S.
    J Chem Phys; 2007 Jan 21; 126(3):034508. PubMed ID: 17249885
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  • 11. 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
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  • 12. Coupling quantum Monte Carlo to a nonlinear polarizable continuum model for spherical solutes.
    Amovilli C, Filippi C, Floris FM.
    J Phys Chem B; 2006 Dec 28; 110(51):26225-31. PubMed ID: 17181280
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  • 13. 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
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  • 18. How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models.
    Kongsted J, Mennucci B.
    J Phys Chem A; 2007 Oct 04; 111(39):9890-900. PubMed ID: 17845016
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