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Journal Abstract Search

393 related items for PubMed ID: 12720311

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

  • 2. 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]

  • 3. Conformational study of cis-1,4-di-tert-butylcyclohexane by dynamic NMR spectroscopy and computational methods. Observation of chair and twist-boat conformations.
    Gill G, Pawar DM, Noe EA.
    J Org Chem; 2005 Dec 23; 70(26):10726-31. PubMed ID: 16355992
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  • 8. Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.
    Ranaghan KE, Ridder L, Szefczyk B, Sokalski WA, Hermann JC, Mulholland AJ.
    Org Biomol Chem; 2004 Apr 07; 2(7):968-80. PubMed ID: 15034619
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  • 9. Conformational stability from variable temperature infrared spectra of krypton solutions, ab initio calculations, vibrational assignment, and r0 structural parameters of 1,3-difluoropropane.
    Durig JR, Zheng C, Williams MJ, Stidham HD, Guirgis GA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2004 Jun 07; 60(7):1659-76. PubMed ID: 15147712
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  • 10. An investigation of the pyranose ring interconversion path of alpha-L-idose calculated using density functional theory.
    Kurihara Y, Ueda K.
    Carbohydr Res; 2006 Nov 06; 341(15):2565-74. PubMed ID: 16920091
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  • 11. Conformational stability of cyclobutanol from temperature dependent infrared spectra of xenon solutions, r0 structural parameters, ab initio calculations and vibrational assignment.
    Durig JR, Ganguly A, El Defrawy AM, Gounev TK, Guirgis GA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec 15; 71(4):1379-89. PubMed ID: 18602334
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  • 12. Molecular orbital calculations of ring opening of the isoelectronic cyclopropylcarbinyl radical, cyclopropoxy radical, and cyclopropylaminium radical cation series of radical clocks.
    Cooksy AL, King HF, Richardson WH.
    J Org Chem; 2003 Nov 28; 68(24):9441-52. PubMed ID: 14629170
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  • 13. Conformations of dimethylhydrogen phosphonate (DMHP): a matrix isolation infrared and ab initio study.
    Sundararajan K, Sankaran K.
    J Phys Chem A; 2008 Jul 03; 112(26):5917-24. PubMed ID: 18533638
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  • 14. Conformational structure of gaseous 3-chloropropanoyl chloride by electron diffraction, normal coordinate analysis, and ab initio molecular orbital, and density functional theory calculations.
    Johansen TH, Hagen K.
    J Phys Chem A; 2006 Sep 28; 110(38):11136-44. PubMed ID: 16986848
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  • 15. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
    Khvostichenko D, Choi A, Boulatov R.
    J Phys Chem A; 2008 Apr 24; 112(16):3700-11. PubMed ID: 18348545
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  • 16. 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
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  • 17. Molecular structure and conformations of 2,2-di-tert-butyl-1,3-diaza-2-silacyclopentane: gas electron diffraction and quantum chemical calculations.
    Oberhammer H, Girichev GV, Giricheva NI, Krasnov AV, Klingebiel U.
    Inorg Chem; 2004 May 31; 43(11):3537-42. PubMed ID: 15154819
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  • 18. Thermochemistry of 1,3-dithiacyclohexane 1-oxide (1,3-dithiane sulfoxide): calorimetric and computational study.
    Roux MV, Temprado M, Jiménez P, Dávalos JZ, Notario R, Martín-Valcárcel G, Garrido L, Guzmán-Mejía R, Juaristi E.
    J Org Chem; 2004 Aug 06; 69(16):5454-9. PubMed ID: 15287796
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  • 19. Addition reaction of adamantylideneadamantane with Br2 and 2Br2: a computational study.
    Islam SM, Poirier RA.
    J Phys Chem A; 2008 Jan 10; 112(1):152-9. PubMed ID: 18069807
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  • 20. Computational study of the aminolysis of anhydrides: effect of the catalysis to the reaction of succinic anhydride with methylamine in gas phase and nonpolar solution.
    Petrova T, Okovytyy S, Gorb L, Leszczynski J.
    J Phys Chem A; 2008 Jun 12; 112(23):5224-35. PubMed ID: 18491887
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