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Journal Abstract Search

162 related items for PubMed ID: 19888738

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  • 3. Electronegativity equalization method: parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme.
    Jirousková Z, Vareková RS, Vanek J, Koca J.
    J Comput Chem; 2009 May; 30(7):1174-8. PubMed ID: 18988249
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  • 4. QTAIM charge-charge flux-dipole flux models for the infrared fundamental intensities of the fluorochloromethanes.
    da Silva JV, Haiduke RL, Bruns RE.
    J Phys Chem A; 2006 Apr 13; 110(14):4839-45. PubMed ID: 16599453
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  • 8. Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.
    Lin H, Truhlar DG.
    J Phys Chem A; 2005 May 05; 109(17):3991-4004. PubMed ID: 16833721
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  • 11. Characterization of intramolecular hydrogen bonds by atomic charges and charge fluxes.
    Baranović G, Biliškov N, Vojta D.
    J Phys Chem A; 2012 Aug 16; 116(32):8397-406. PubMed ID: 22809455
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  • 14. Rationalization of the pKa values of alcohols and thiols using atomic charge descriptors and its application to the prediction of amino acid pKa's.
    Ugur I, Marion A, Parant S, Jensen JH, Monard G.
    J Chem Inf Model; 2014 Aug 25; 54(8):2200-13. PubMed ID: 25089727
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  • 16. Restrained point-charge models for disaccharides.
    Sigfridsson E, Ryde U, Bush BL.
    J Comput Chem; 2002 Feb 25; 23(3):351-64. PubMed ID: 11908498
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  • 17. Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods.
    Larin AV, Mortier WJ, Vercauteren DP.
    J Comput Chem; 2007 Jul 30; 28(10):1695-703. PubMed ID: 17342708
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  • 18. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A, Poteau R, Vela A, Daudey JP.
    J Chem Phys; 2005 Apr 22; 122(16):164306. PubMed ID: 15945683
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  • 19. Application of error-ranked singular value decomposition for the determination of potential-derived atomic-centered point charges.
    Tan JS, Boerrigter SX, Scaringe RP, Morris KR.
    J Comput Chem; 2009 Apr 15; 30(5):733-42. PubMed ID: 18727155
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  • 20. Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.
    Rapacioli M, Spiegelman F, Talbi D, Mineva T, Goursot A, Heine T, Seifert G.
    J Chem Phys; 2009 Jun 28; 130(24):244304. PubMed ID: 19566150
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