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Journal Abstract Search

334 related items for PubMed ID: 16323160

  • 1. Dynamics of flexible cycloalkanes. Ab initio and DFT study of the conformational energy hypersurface of cyclononane.
    Suvire FD, Santagata LN, Bombasaro JA, Enriz RD.
    J Comput Chem; 2006 Jan 30; 27(2):188-202. PubMed ID: 16323160
    [Abstract] [Full Text] [Related]

  • 2. Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis.
    Zamora MA, Suvire FD, Enriz RD.
    J Comput Chem; 2008 Jan 30; 29(2):280-90. PubMed ID: 17559073
    [Abstract] [Full Text] [Related]

  • 3. Ab initio and DFT study of the conformational energy hypersurface of cyclic Gly-Gly-Gly.
    Tosso RD, Zamora MA, Suvire FD, Enriz RD.
    J Phys Chem A; 2009 Oct 08; 113(40):10818-25. PubMed ID: 19754096
    [Abstract] [Full Text] [Related]

  • 4. The effect of electron correlation on the conformational space of melatonin.
    Csontos J, Kálmán P, Tasi G, Kálmán M, Murphy RF, Lovas S.
    J Comput Chem; 2008 Jul 15; 29(9):1466-71. PubMed ID: 18270961
    [Abstract] [Full Text] [Related]

  • 5. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC, Li AH, Chao SD.
    J Phys Chem A; 2007 Nov 22; 111(46):11922-9. PubMed ID: 17963367
    [Abstract] [Full Text] [Related]

  • 6. Ab initio conformational analysis of nucleic acid components: intrinsic energetic contributions to nucleic acid structure and dynamics.
    Foloppe N, Nilsson L, MacKerell AD.
    Biopolymers; 2007 Nov 22; 61(1):61-76. PubMed ID: 11891629
    [Abstract] [Full Text] [Related]

  • 7. Ab initio static and molecular dynamics study of 4-styrylpyridine.
    Lawson Daku LM, Linares J, Boillot ML.
    Chemphyschem; 2007 Jun 25; 8(9):1402-16. PubMed ID: 17530730
    [Abstract] [Full Text] [Related]

  • 8. Chair, boat and twist conformation of dodecamethylcyclohexasilane and undecamethylcyclohexasilane: a combined DFT and Raman spectroscopic study.
    Tekautz G, Binter A, Hassler K, Flock M.
    Chemphyschem; 2006 Feb 13; 7(2):421-9. PubMed ID: 16411262
    [Abstract] [Full Text] [Related]

  • 9. Ab initio calculations on low-energy conformers of alpha-cyclodextrin.
    Anconi CP, Nascimento CS, Fedoce-Lopes J, Dos Santos HF, De Almeida WB.
    J Phys Chem A; 2007 Dec 06; 111(48):12127-35. PubMed ID: 17997539
    [Abstract] [Full Text] [Related]

  • 10. Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si12-Si20.
    Zhu XL, Zeng XC, Lei YA, Pan B.
    J Chem Phys; 2004 May 15; 120(19):8985-95. PubMed ID: 15267834
    [Abstract] [Full Text] [Related]

  • 11. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis.
    Distasio RA, Steele RP, Rhee YM, Shao Y, Head-Gordon M.
    J Comput Chem; 2007 Apr 15; 28(5):839-56. PubMed ID: 17219361
    [Abstract] [Full Text] [Related]

  • 12. An exhaustive conformational analysis of N-acetyl-L-cysteine-N-methylamide. Identification of the complete set of interconversion pathways on the ab initio and DFT potential energy hypersurface.
    Bombasaro JA, Zamora MA, Baldoni HA, Enriz RD.
    J Phys Chem A; 2005 Feb 10; 109(5):874-84. PubMed ID: 16838959
    [Abstract] [Full Text] [Related]

  • 13. A computational study of conformational interconversions in 1,4-dithiacyclohexane (1,4-dithiane).
    Freeman F, Derek E.
    J Comput Chem; 2003 Jun 10; 24(8):909-19. PubMed ID: 12720311
    [Abstract] [Full Text] [Related]

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  • 17. Ammonia-water cation and ammonia dimer cation.
    Kim H, Lee HM.
    J Phys Chem A; 2009 Jun 25; 113(25):6859-64. PubMed ID: 19534557
    [Abstract] [Full Text] [Related]

  • 18. Stereoelectronic interaction effects on the conformational properties of hydrogen peroxide and its analogues containing S and Se atoms: an ab initio, hybrid-DFT study and NBO analysis.
    Nori-Shargh D, Yahyaei H, Boggs JE.
    J Mol Graph Model; 2010 Jun 25; 28(8):807-13. PubMed ID: 20207563
    [Abstract] [Full Text] [Related]

  • 19. Ab initio and DFT studies of the molecular structures and vibrational spectra of succinonitrile.
    Umar Y, Morsy MA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Apr 25; 66(4-5):1133-40. PubMed ID: 16872884
    [Abstract] [Full Text] [Related]

  • 20. A comprehensive conformational analysis of bullacin B, a potent inhibitor of complex I. Molecular dynamics simulations and ab initio calculations.
    Bombasaro JA, Masman MF, Santágata LN, Freile ML, Rodríguez AM, Enriz RD.
    J Phys Chem A; 2008 Aug 14; 112(32):7426-38. PubMed ID: 18651725
    [Abstract] [Full Text] [Related]

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