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Journal Abstract Search

127 related items for PubMed ID: 16468811

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  • 2. How well can new-generation density functionals describe protonated epoxides where older functionals fail?
    Zhao Y, Truhlar DG.
    J Org Chem; 2007 Jan 05; 72(1):295-8. PubMed ID: 17194116
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  • 6. An exploration of electronic structure and nuclear dynamics in tropolone. I. The X 1A1 ground state.
    Burns LA, Murdock D, Vaccaro PH.
    J Chem Phys; 2006 May 28; 124(20):204307. PubMed ID: 16774332
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  • 7. A new perspective in the Lewis acid catalyzed ring opening of epoxides. Theoretical study of some complexes of methanol, acetic acid, dimethyl ether, diethyl ether, and ethylene oxide with boron trifluoride.
    Saenz P, Cachau RE, Seoane G, Kieninger M, Ventura ON.
    J Phys Chem A; 2006 Oct 19; 110(41):11734-51. PubMed ID: 17034168
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  • 12. Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids.
    Yu W, Liang L, Lin Z, Ling S, Haranczyk M, Gutowski M.
    J Comput Chem; 2009 Mar 19; 30(4):589-600. PubMed ID: 18711717
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  • 13. Generalized anomeric interpretation of the "high-energy" N-P bond in N-methyl-N'-phosphorylguanidine: importance of reinforcing stereoelectronic effects in "high-energy" phosphoester bonds.
    Ruben EA, Chapman MS, Evanseck JD.
    J Am Chem Soc; 2005 Dec 21; 127(50):17789-98. PubMed ID: 16351108
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  • 15. Implications of protonation and substituent effects for C-O and O-P bond cleavage in phosphate monoesters.
    Loncke PG, Berti PJ.
    J Am Chem Soc; 2006 May 10; 128(18):6132-40. PubMed ID: 16669682
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  • 16. Substituent effects in benz[a]anthracene carbocations: a stable ion, electrophilic substitution (nitration, bromination), and DFT study.
    Laali KK, Arrica MA, Okazaki T, Harvey RG.
    J Org Chem; 2007 Aug 31; 72(18):6768-75. PubMed ID: 17676909
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  • 17. Study of the thymine molecule: equilibrium structure from joint analysis of gas-phase electron diffraction and microwave data and assignment of vibrational spectra using results of ab initio calculations.
    Vogt N, Khaikin LS, Grikina OE, Rykov AN, Vogt J.
    J Phys Chem A; 2008 Aug 21; 112(33):7662-70. PubMed ID: 18665577
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  • 19. Structural and electron properties of the highest epoxygenated fullerene C(60)O(30), a DFT study.
    Ren XY, Liu ZY.
    J Mol Graph Model; 2007 Jul 21; 26(1):336-41. PubMed ID: 17241802
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  • 20. Theoretical study on the mechanism of a ring-opening reaction of oxirane by the active-site aspartic dyad of HIV-1 protease.
    Kóna J.
    Org Biomol Chem; 2008 Jan 21; 6(2):359-65. PubMed ID: 18175006
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