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276 related items for PubMed ID: 19616889

  • 1. On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations.
    Fayet G, Rotureau P, Joubert L, Adamo C.
    J Hazard Mater; 2009 Nov 15; 171(1-3):845-50. PubMed ID: 19616889
    [Abstract] [Full Text] [Related]

  • 2. Comparative QSAR study of phenol derivatives with the help of density functional theory.
    Pasha FA, Srivastava HK, Singh PP.
    Bioorg Med Chem; 2005 Dec 15; 13(24):6823-9. PubMed ID: 16169734
    [Abstract] [Full Text] [Related]

  • 3. Multivariate characterisation and quantitative structure-property relationship modelling of nitroaromatic compounds.
    Jönsson S, Eriksson LA, van Bavel B.
    Anal Chim Acta; 2008 Jul 28; 621(2):155-62. PubMed ID: 18573379
    [Abstract] [Full Text] [Related]

  • 4. Prediction of heats of sublimation of nitroaromatic compounds via their molecular structure.
    Keshavarz MH.
    J Hazard Mater; 2008 Mar 01; 151(2-3):499-506. PubMed ID: 17629617
    [Abstract] [Full Text] [Related]

  • 5. New method for predicting melting points of polynitro arene and polynitro heteroarene compounds.
    Keshavarz MH.
    J Hazard Mater; 2009 Nov 15; 171(1-3):786-96. PubMed ID: 19604629
    [Abstract] [Full Text] [Related]

  • 6. Improved prediction of heats of sublimation of energetic compounds using their molecular structure.
    Keshavarz MH.
    J Hazard Mater; 2010 May 15; 177(1-3):648-59. PubMed ID: 20060639
    [Abstract] [Full Text] [Related]

  • 7. Prediction of the melting points of fatty acids from computed molecular descriptors: a quantitative structure-property relationship study.
    Guendouzi A, Mekelleche SM.
    Chem Phys Lipids; 2012 Jan 15; 165(1):1-6. PubMed ID: 22008630
    [Abstract] [Full Text] [Related]

  • 8. Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.
    Fayet G, Jacquemin D, Wathelet V, Perpète EA, Rotureau P, Adamo C.
    J Mol Graph Model; 2010 Feb 26; 28(6):465-71. PubMed ID: 20036173
    [Abstract] [Full Text] [Related]

  • 9. Quantitative structure-activity relationship for cyclic imide derivatives of protoporphyrinogen oxidase inhibitors: a study of quantum chemical descriptors from density functional theory.
    Wan J, Zhang L, Yang G, Zhan CG.
    J Chem Inf Comput Sci; 2004 Feb 26; 44(6):2099-105. PubMed ID: 15554680
    [Abstract] [Full Text] [Related]

  • 10. A quantitative structure property relationship for prediction of solubilization of hazardous compounds using GA-based MLR in CTAB micellar media.
    Ghasemi JB, Abdolmaleki A, Mandoumi N.
    J Hazard Mater; 2009 Jan 15; 161(1):74-80. PubMed ID: 18456399
    [Abstract] [Full Text] [Related]

  • 11. Estimation of Mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptors.
    Pereira F, Latino DA, Aires-de-Sousa J.
    J Org Chem; 2011 Nov 18; 76(22):9312-9. PubMed ID: 21970444
    [Abstract] [Full Text] [Related]

  • 12. QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient.
    Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj PK.
    Bioorg Med Chem; 2006 Feb 15; 14(4):1021-8. PubMed ID: 16214354
    [Abstract] [Full Text] [Related]

  • 13. Quantum chemical calculations to reveal the relationship between the chemical structure and the fluorescence characteristics of phenylquinolinylethynes and phenylisoquinolinylethynes derivatives, and to predict their relative fluorescence intensity.
    Riahi S, Beheshti A, Ganjali MR, Norouzi P.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Dec 15; 74(5):1077-83. PubMed ID: 19854100
    [Abstract] [Full Text] [Related]

  • 14. Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds.
    Kholod YA, Muratov EN, Gorb LG, Hill FC, Artemenko AG, Kuz'min VE, Qasim M, Leszczynski J.
    Environ Sci Technol; 2009 Dec 15; 43(24):9208-15. PubMed ID: 20000511
    [Abstract] [Full Text] [Related]

  • 15. QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors.
    Fayet G, Rotureau P, Joubert L, Adamo C.
    J Mol Model; 2010 Apr 15; 16(4):805-12. PubMed ID: 20049498
    [Abstract] [Full Text] [Related]

  • 16. Quantum mechanical quantitative structure-activity relationships to avoid mutagenicity.
    Holder AJ, Ye L.
    Dent Mater; 2009 Jan 15; 25(1):20-5. PubMed ID: 18584863
    [Abstract] [Full Text] [Related]

  • 17. Quantitative prediction of the absorption maxima of azobenzene dyes from bond lengths and critical points in the electron density.
    Buttingsrud B, Alsberg BK, Astrand PO.
    Phys Chem Chem Phys; 2007 Jun 14; 9(18):2226-33. PubMed ID: 17487319
    [Abstract] [Full Text] [Related]

  • 18. Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments.
    Wichmann K, Diedenhofen M, Klamt A.
    J Chem Inf Model; 2007 Jun 14; 47(1):228-33. PubMed ID: 17238268
    [Abstract] [Full Text] [Related]

  • 19. Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms.
    Fayet G, Rotureau P, Joubert L, Adamo C.
    J Mol Model; 2011 Oct 14; 17(10):2443-53. PubMed ID: 21174136
    [Abstract] [Full Text] [Related]

  • 20. New QSPR equations for prediction of aqueous solubility for military compounds.
    Muratov EN, Kuz'min VE, Artemenko AG, Kovdienko NA, Gorb L, Hill F, Leszczynski J.
    Chemosphere; 2010 May 14; 79(8):887-90. PubMed ID: 20233619
    [Abstract] [Full Text] [Related]

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