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Items: 1 to 20 of 127

1.

Origin of anomeric effect: a density functional steric analysis.

Huang Y, Zhong AG, Yang Q, Liu S.

J Chem Phys. 2011 Feb 28;134(8):084103. doi: 10.1063/1.3555760.

PMID:
21361523
2.

Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect.

Mo Y.

Nat Chem. 2010 Aug;2(8):666-71. doi: 10.1038/nchem.721. Epub 2010 Jul 4. Erratum in: Nat Chem. 2010 Sep;2(9):789.

PMID:
20651730
3.

Linear free energy relationship for the anomeric effect: MP2, DFT and ab initio study of 2-substituted-1,4-dioxanes.

Dabbagh HA, Naderi M, Chermahini AN.

Carbohydr Res. 2011 Jun 1;346(8):1047-56. doi: 10.1016/j.carres.2011.03.018. Epub 2011 Mar 23.

PMID:
21511250
4.

Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretations.

Nori-Shargh D, Mousavi SN, Kayi H.

J Mol Model. 2014 May;20(5):2249. doi: 10.1007/s00894-014-2249-x. Epub 2014 May 10.

PMID:
24817665
5.

The anomeric effect: the dominance of exchange effects in closed-shell systems.

Bauerfeldt GF, Cardozo TM, Pereira MS, da Silva CO.

Org Biomol Chem. 2013 Jan 14;11(2):299-308. doi: 10.1039/c2ob26818c. Epub 2012 Nov 22.

PMID:
23172415
6.
7.

Density functional steric analysis of linear and branched alkanes.

Ess DH, Liu S, De Proft F.

J Phys Chem A. 2010 Dec 16;114(49):12952-7. doi: 10.1021/jp108577g. Epub 2010 Nov 18.

PMID:
21086970
8.
9.
10.

Toward understanding the nature of internal rotation barriers with a new energy partition scheme: ethane and n-butane.

Liu S, Govind N.

J Phys Chem A. 2008 Jul 24;112(29):6690-9. doi: 10.1021/jp800376a. Epub 2008 Jun 19.

PMID:
18563887
11.

The anomeric effect on the basis of natural bond orbital analysis.

Freitas MP.

Org Biomol Chem. 2013 May 7;11(17):2885-90. doi: 10.1039/c3ob40187a. Epub 2013 Mar 21.

PMID:
23515623
12.

Application of the additivity of group energies to understand conformational preference: the anomeric effect.

Cortés-Guzmán F, Hernández-Trujillo J, Cuevas G.

Phys Chem Chem Phys. 2010 Oct 28;12(40):13261-5. doi: 10.1039/c002136a. Epub 2010 Sep 8.

PMID:
20824254
13.

Conformer-specific ionization spectroscopy of bromocyclohexane: equatorial versus axial conformers.

Han S, Yoo HS, Kim SK.

J Phys Chem A. 2010 Sep 23;114(37):10005-10. doi: 10.1021/jp105541v.

PMID:
20738110
14.

DFTMD studies of glucose and epimers: anomeric ratios, rotamer populations, and hydration energies.

Schnupf U, Willett JL, Momany F.

Carbohydr Res. 2010 Feb 26;345(4):503-11. doi: 10.1016/j.carres.2009.12.001. Epub 2010 Jan 4.

PMID:
20045509
15.

Anomeric effect in "high energy" phosphate bonds. Selective destabilization of the scissile bond and modulation of the exothermicity of hydrolysis.

Ruben EA, Plumley JA, Chapman MS, Evanseck JD.

J Am Chem Soc. 2008 Mar 19;130(11):3349-58. doi: 10.1021/ja073652x. Epub 2008 Feb 27.

PMID:
18302368
16.

Steric hindrance effect of the equatorial ligand on Fe(IV)O and Ru(IV)O complexes: a density functional study.

Wang Y, Han K.

J Biol Inorg Chem. 2010 Mar;15(3):351-9. doi: 10.1007/s00775-009-0607-4.

PMID:
19916032
18.

Sensing the anomeric effect in a solvent-free environment.

Cocinero EJ, Carçabal P, Vaden TD, Simons JP, Davis BG.

Nature. 2011 Jan 6;469(7328):76-9. doi: 10.1038/nature09693.

PMID:
21209661
19.

Density functional study of the conformational space of 4C1 D-glucuronic acid.

Nyerges B, Kovács A.

J Phys Chem A. 2005 Feb 10;109(5):892-7.

PMID:
16838961
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