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122 related items for PubMed ID: 20465312

  • 1.
    ; . PubMed ID:
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  • 2. Identity proton-transfer reactions from C-H, N-H, and O-H acids. An ab initio, DFT, and CPCM-B3LYP aqueous solvent model study.
    Keeffe JR, Gronert S, Colvin ME, Tran NL.
    J Am Chem Soc; 2003 Sep 24; 125(38):11730-45. PubMed ID: 13129378
    [Abstract] [Full Text] [Related]

  • 3. Competitive activation of C-H and C-X bonds in reactions of Pt+ with CH3X (X=F,Cl): experiment and theory.
    Zhao X, Hopkinson AC, Bohme DK.
    Chemphyschem; 2008 Apr 21; 9(6):873-81. PubMed ID: 18404771
    [Abstract] [Full Text] [Related]

  • 4. Unimolecular HCl and HF elimination reactions of 1,2-dichloroethane, 1,2-difluoroethane, and 1,2-chlorofluoroethane: assignment of threshold energies.
    Duncan JR, Solaka SA, Setser DW, Holmes BE.
    J Phys Chem A; 2010 Jan 21; 114(2):794-803. PubMed ID: 20039625
    [Abstract] [Full Text] [Related]

  • 5. Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X3CH...OH2 and XH...OH2 complexes (X = F, Cl, Br, I): A correlated Ab initio study.
    Zierkiewicz W, Michalska D, Havlas Z, Hobza P.
    Chemphyschem; 2002 Jun 17; 3(6):511-8. PubMed ID: 12465490
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  • 6. Multireference configuration interaction calculations for the F(2P)+HCl-->HF+Cl(2P) reaction: a correlation scaled ground state (1 2A') potential energy surface.
    Deskevich MP, Hayes MY, Takahashi K, Skodje RT, Nesbitt DJ.
    J Chem Phys; 2006 Jun 14; 124(22):224303. PubMed ID: 16784270
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  • 7. Valence bond calculations of hydrogen transfer reactions: a general predictive pattern derived from theory.
    Su P, Song L, Wu W, Hiberty PC, Shaik S.
    J Am Chem Soc; 2004 Oct 20; 126(41):13539-49. PubMed ID: 15479111
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  • 8. The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: first-principles calculations.
    Valiev M, Kawai R, Adams JA, Weare JH.
    J Am Chem Soc; 2003 Aug 20; 125(33):9926-7. PubMed ID: 12914447
    [Abstract] [Full Text] [Related]

  • 9. State-selected dynamics of the complex-forming bimolecular reaction Cl- +CH3 Cl'-->ClCH3+Cl'-: a four-dimensional quantum scattering study.
    Hennig C, Schmatz S.
    J Chem Phys; 2004 Jul 01; 121(1):220-36. PubMed ID: 15260540
    [Abstract] [Full Text] [Related]

  • 10. Ab initio molecular orbital investigation of the amine-alanes (CH(3))(n)H(3)(-)(n)AlNX(3) and phosphane-alanes (CH(3))(n)H(3)(-)(n)AlPX(3) (X = H, F, and Cl; n = 0-3) complexes.
    Jalbout AF, Boutalib A.
    J Phys Chem A; 2006 Nov 16; 110(45):12524-7. PubMed ID: 17091959
    [Abstract] [Full Text] [Related]

  • 11. Theoretical studies of the nucleophilic substitution of halides and amine at a sulfonyl center.
    Sung DD, Kim TJ, Lee I.
    J Phys Chem A; 2009 Jun 25; 113(25):7073-9. PubMed ID: 19480432
    [Abstract] [Full Text] [Related]

  • 12. Fragmentation of oxygen-containing molecules via C-O bond cleavage promoted by coordination to niobium and tantalum pentahalides.
    Marchetti F, Pampaloni G, Zacchini S.
    Dalton Trans; 2009 Sep 14; (34):6759-72. PubMed ID: 19690687
    [Abstract] [Full Text] [Related]

  • 13. Evidence of a borderline region between E1cb and E2 elimination reaction mechanisms: a combined experimental and theoretical study of systems activated by the pyridine ring.
    Alunni S, De Angelis F, Ottavi L, Papavasileiou M, Tarantelli F.
    J Am Chem Soc; 2005 Nov 02; 127(43):15151-60. PubMed ID: 16248656
    [Abstract] [Full Text] [Related]

  • 14. Ab initio study of the influence of trimer formation on one- and two-bond spin-spin coupling constants across an X-H-Y hydrogen bond: AH:XH:YH3 complexes for A, X = 19F, 35Cl and Y = 15N, 31P.
    Del Bene JE, Elguero J, Alkorta I, Mó O, Yañez M.
    J Phys Chem A; 2005 Mar 17; 109(10):2350-5. PubMed ID: 16839005
    [Abstract] [Full Text] [Related]

  • 15. M2(hpp)4Cl2 and M2(hpp)4, where M = Mo and W: preparations, structure and bonding, and comparisons with C2, C2H2, and C2Cl2 and the hypothetical molecules M2(hpp)4(H)2.
    Chisholm MH, Gallucci J, Hadad CM, Huffman JC, Wilson PJ.
    J Am Chem Soc; 2003 Dec 24; 125(51):16040-9. PubMed ID: 14677996
    [Abstract] [Full Text] [Related]

  • 16. The OH* + CH3SH reaction: support for an addition-elimination mechanism from ab initio calculations.
    Muiño PL.
    J Comput Chem; 2005 Apr 30; 26(6):612-8. PubMed ID: 15739193
    [Abstract] [Full Text] [Related]

  • 17. Unimolecular rate constants for HX or DX elimination (X = F, Cl) from chemically activated CF3CH2CH2Cl, C2H5CH2Cl, and C2D5CH2Cl: threshold energies for HF and HCl elimination.
    Ferguson JD, Johnson NL, Kekenes-Huskey PM, Everett WC, Heard GL, Setser DW, Holmes BE.
    J Phys Chem A; 2005 May 26; 109(20):4540-51. PubMed ID: 16833790
    [Abstract] [Full Text] [Related]

  • 18. Chemical reactions inside structured nano-environment: S(N)2 vs. E2 reactions for the F(-) + CH(3)CH(2)Cl system.
    Pliego JR.
    Phys Chem Chem Phys; 2011 Jan 14; 13(2):779-82. PubMed ID: 21031215
    [Abstract] [Full Text] [Related]

  • 19. What makes the trifluoride anion F3 - so special? A breathing-orbital valence bond ab initio study.
    Braïda B, Hiberty PC.
    J Am Chem Soc; 2004 Nov 17; 126(45):14890-8. PubMed ID: 15535716
    [Abstract] [Full Text] [Related]

  • 20. Single-molecule magnets: structural characterization, magnetic properties, and (19)F NMR spectroscopy of a Mn(12) family spanning three oxidation levels.
    Chakov NE, Soler M, Wernsdorfer W, Abboud KA, Christou G.
    Inorg Chem; 2005 Jul 25; 44(15):5304-21. PubMed ID: 16022529
    [Abstract] [Full Text] [Related]

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