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Items: 1 to 20 of 104

1.

Stable alkanes containing very long carbon-carbon bonds.

Fokin AA, Chernish LV, Gunchenko PA, Tikhonchuk EY, Hausmann H, Serafin M, Dahl JE, Carlson RM, Schreiner PR.

J Am Chem Soc. 2012 Aug 22;134(33):13641-50. doi: 10.1021/ja302258q. Epub 2012 Aug 8.

PMID:
22835264
2.

Interaction between alkyl radicals and single wall carbon nanotubes.

Denis PA.

J Comput Chem. 2012 Jun 30;33(17):1511-6. doi: 10.1002/jcc.22981. Epub 2012 Apr 23.

PMID:
22522651
3.

Overcoming lability of extremely long alkane carbon-carbon bonds through dispersion forces.

Schreiner PR, Chernish LV, Gunchenko PA, Tikhonchuk EY, Hausmann H, Serafin M, Schlecht S, Dahl JE, Carlson RM, Fokin AA.

Nature. 2011 Sep 14;477(7364):308-11. doi: 10.1038/nature10367.

PMID:
21921913
4.

Critical test of some computational methods for prediction of NMR ¹H and ¹³C chemical shifts.

Toomsalu E, Burk P.

J Mol Model. 2015 Sep;21(9):244. doi: 10.1007/s00894-015-2787-x. Epub 2015 Aug 29.

PMID:
26318200
5.

MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.

Mohamed MN, Watts HD, Guo J, Catchmark JM, Kubicki JD.

Carbohydr Res. 2010 Aug 16;345(12):1741-51. doi: 10.1016/j.carres.2010.05.021. Epub 2010 Jun 8.

PMID:
20580346
6.
7.

Functionalized nanodiamonds part I. An experimental assessment of diamantane and computational predictions for higher diamondoids.

Fokin AA, Tkachenko BA, Gunchenko PA, Gusev DV, Schreiner PR.

Chemistry. 2005 Nov 18;11(23):7091-101.

PMID:
16196063
8.
9.

Reactivities of the prism-shaped diamondoids [1(2)3]tetramantane and [12312]hexamantane (cyclohexamantane).

Fokin AA, Tkachenko BA, Fokina NA, Hausmann H, Serafin M, Dahl JE, Carlson RM, Schreiner PR.

Chemistry. 2009;15(15):3851-62. doi: 10.1002/chem.200801867.

PMID:
19229930
10.

σ/σ- And π/π-interactions are equally important: multilayered graphanes.

Fokin AA, Gerbig D, Schreiner PR.

J Am Chem Soc. 2011 Dec 21;133(50):20036-9. doi: 10.1021/ja206992j. Epub 2011 Nov 23.

PMID:
22059597
11.

Density functionals with broad applicability in chemistry.

Zhao Y, Truhlar DG.

Acc Chem Res. 2008 Feb;41(2):157-67. doi: 10.1021/ar700111a. Epub 2008 Jan 11.

PMID:
18186612
12.

The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase.

Minenkov Y, Singstad A, Occhipinti G, Jensen VR.

Dalton Trans. 2012 May 14;41(18):5526-41. doi: 10.1039/c2dt12232d. Epub 2012 Mar 20.

PMID:
22430848
13.
14.

A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds.

Flener-Lovitt C, Woon DE, Dunning TH Jr, Girolami GS.

J Phys Chem A. 2010 Feb 4;114(4):1843-51. doi: 10.1021/jp9058033.

PMID:
20043689
15.

A DFT conformational analysis and VCD study on methyl tetrahydrofuran-2-carboxylate.

Kuppens T, Vandyck K, van der Eycken J, Herrebout W, van der Veken B, Bultinck P.

Spectrochim Acta A Mol Biomol Spectrosc. 2007 Jun;67(2):402-11. Epub 2006 Jul 29.

PMID:
17045521
16.

Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.

Schwabe T, Grimme S.

Acc Chem Res. 2008 Apr;41(4):569-79. doi: 10.1021/ar700208h. Epub 2008 Mar 7.

PMID:
18324790
18.

Metal-phosphine bond strengths of the transition metals: a challenge for DFT.

Minenkov Y, Occhipinti G, Jensen VR.

J Phys Chem A. 2009 Oct 29;113(43):11833-44. doi: 10.1021/jp902940c.

PMID:
19736907
19.

Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide.

da Silva G, Bozzelli JW.

J Phys Chem A. 2007 Nov 29;111(47):12026-36. Epub 2007 Nov 6. Erratum in: J Phys Chem A. 2008 Apr 24;112(16):3787.

PMID:
17983209
20.

Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules.

Lai TY, Yang CY, Lin HJ, Yang CY, Hu WP.

J Chem Phys. 2011 Jun 28;134(24):244110. doi: 10.1063/1.3603455.

PMID:
21721615

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