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782 related items for PubMed ID: 17149926

  • 1. 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]

  • 2. Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution.
    Nagy PI, Alagona G, Ghio C.
    J Chem Theory Comput; 2007 Jul 14; 3(4):1249-66. PubMed ID: 26633199
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. Theoretical study of the gauche-trans equilibrium with and without an intramolecular hydrogen bond for +H3NCH2CH2X systems (X = OH, NH2, COO-) in solution.
    Nagy PI.
    Phys Chem Chem Phys; 2012 Oct 28; 14(40):13955-62. PubMed ID: 22977886
    [Abstract] [Full Text] [Related]

  • 5. Theoretical studies of the solvent effect on the conformation of the HO-C-C-X (X = F, NH2, NO2) moiety with competing intra- and intermolecular hydrogen bonds.
    Nagy PI.
    J Phys Chem A; 2012 Jul 26; 116(29):7726-41. PubMed ID: 22731938
    [Abstract] [Full Text] [Related]

  • 6. Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid.
    da Silva G, Kennedy EM, Dlugogorski BZ.
    J Phys Chem A; 2006 Oct 05; 110(39):11371-6. PubMed ID: 17004748
    [Abstract] [Full Text] [Related]

  • 7. Are the intramolecular O-H···F and O-H···Cl hydrogen bonds maintained in solution? A theoretical study.
    Nagy PI.
    J Phys Chem A; 2013 Apr 04; 117(13):2812-26. PubMed ID: 23480798
    [Abstract] [Full Text] [Related]

  • 8. 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]

  • 9. Combined ab initio/DFT and Monte Carlo calculation of relative standard chemical potentials in solution.
    Nagy PI.
    J Phys Chem B; 2011 Aug 11; 115(31):9634-45. PubMed ID: 21682330
    [Abstract] [Full Text] [Related]

  • 10. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI, Erhardt PW.
    J Phys Chem A; 2008 May 08; 112(18):4342-54. PubMed ID: 18373368
    [Abstract] [Full Text] [Related]

  • 11. An ab initio and density functional theory study of keto-enol equilibria of hydroxycyclopropenone in gas and aqueous solution phase.
    Paine SW, Kresge AJ, Salam A.
    J Phys Chem A; 2005 May 12; 109(18):4149-53. PubMed ID: 16833739
    [Abstract] [Full Text] [Related]

  • 12. Solvation properties of N-substituted cis and trans amides are not identical: significant enthalpy and entropy changes are revealed by the use of variable temperature 1H NMR in aqueous and chloroform solutions and ab initio calculations.
    Troganis AN, Sicilia E, Barbarossou K, Gerothanassis IP, Russo N.
    J Phys Chem A; 2005 Dec 29; 109(51):11878-84. PubMed ID: 16366639
    [Abstract] [Full Text] [Related]

  • 13. Computational study of the deamination of 8-oxoguanine.
    Uddin KM, Poirier RA.
    J Phys Chem B; 2011 Jul 28; 115(29):9151-9. PubMed ID: 21678968
    [Abstract] [Full Text] [Related]

  • 14. 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]

  • 15. Tautomeric equilibria of pyridoxal-5'-phosphate (vitamin B6) and 3-hydroxypyridine derivatives: a theoretical study of solvation effects.
    Kiruba GS, Wong MW.
    J Org Chem; 2003 Apr 04; 68(7):2874-81. PubMed ID: 12662064
    [Abstract] [Full Text] [Related]

  • 16. Theoretical in-Solution Conformational/Tautomeric Analyses for Chain Systems with Conjugated Double Bonds Involving Nitrogen(s).
    Nagy PI.
    Int J Mol Sci; 2015 May 13; 16(5):10767-96. PubMed ID: 25984602
    [Abstract] [Full Text] [Related]

  • 17. Theoretical studies of the tautomeric equilibria for five-member N-heterocycles in the gas phase and in solution.
    Nagy PI, Tejada FR, Messer WS.
    J Phys Chem B; 2005 Dec 01; 109(47):22588-602. PubMed ID: 16853941
    [Abstract] [Full Text] [Related]

  • 18. Cope elimination: elucidation of solvent effects from QM/MM simulations.
    Acevedo O, Jorgensen WL.
    J Am Chem Soc; 2006 May 10; 128(18):6141-6. PubMed ID: 16669683
    [Abstract] [Full Text] [Related]

  • 19. 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]

  • 20. Theoretical study of chlorophyll a hydrates formation in aqueous organic solvents.
    Ben Fredj A, Ruiz-López MF.
    J Phys Chem B; 2010 Jan 14; 114(1):681-7. PubMed ID: 20020703
    [Abstract] [Full Text] [Related]

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