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Journal Abstract Search

597 related items for PubMed ID: 17530730

  • 1. 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
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  • 5. Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-.
    An W, Gao Y, Bulusu S, Zeng XC.
    J Chem Phys; 2005 May 22; 122(20):204109. PubMed ID: 15945715
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  • 6. Ab initio static and molecular dynamics study of the absorption spectra of the 4-styrylpyridine photoswitch in its cis and trans forms.
    Daku LM, Linares J, Boillot ML.
    Phys Chem Chem Phys; 2010 Jun 21; 12(23):6107-23. PubMed ID: 20390192
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  • 8. Flexibility of "polyunsaturated fatty acid chains" and peptide backbones: A comparative ab initio study.
    Law JM, Setiadi DH, Chass GA, Csizmadia IG, Viskolcz B.
    J Phys Chem A; 2005 Jan 27; 109(3):520-33. PubMed ID: 16833374
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  • 10. Reassessment of methyl rotation barriers and conformations by correlated quantum chemistry methods.
    Del Rio A, Boucekkine A, Meinnel J.
    J Comput Chem; 2003 Dec 27; 24(16):2093-100. PubMed ID: 14531062
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  • 12. 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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  • 13. Structure and energetics of C60O: a theoretical study.
    Sohn WY, Kim TW, Lee JS.
    J Phys Chem A; 2010 Feb 04; 114(4):1939-43. PubMed ID: 20050638
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  • 14. Ab initio conformational analysis of nucleic acid components: intrinsic energetic contributions to nucleic acid structure and dynamics.
    Foloppe N, Nilsson L, MacKerell AD.
    Biopolymers; 2010 Feb 04; 61(1):61-76. PubMed ID: 11891629
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  • 16. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers.
    Dahlke EE, Olson RM, Leverentz HR, Truhlar DG.
    J Phys Chem A; 2008 May 01; 112(17):3976-84. PubMed ID: 18393474
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  • 17. Ab initio and DFT study on 1,4-dinitroglycoluril configurational isomers: cis-DINGU and trans-DINGU.
    Türker L, Atalar T.
    J Hazard Mater; 2006 Sep 01; 137(1):47-56. PubMed ID: 16519997
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  • 18. Structure and stability of VO2+ in aqueous solution: a Car-Parrinello and static ab initio study.
    Sadoc A, Messaoudi S, Furet E, Gautier R, Le Fur E, le Pollès L, Pivan JY.
    Inorg Chem; 2007 Jun 11; 46(12):4835-43. PubMed ID: 17497771
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  • 20. Conformations of allyl amine: theory vs experiment.
    Galabov B, Kim S, Xie Y, Schaefer HF, Leininger ML, Durig JR.
    J Phys Chem A; 2008 Mar 13; 112(10):2120-4. PubMed ID: 18247513
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