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Items: 1 to 20 of 99

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1.

Microsolvation of the potassium ion with aromatic rings: comparison between hexafluorobenzene and benzene.

Marques JM, Llanio-Trujillo JL, Albertí M, Aguilar A, Pirani F.

J Phys Chem A. 2013 Aug 22;117(33):8043-53. doi: 10.1021/jp405295b. Epub 2013 Aug 2.

PMID:
23869742
2.

Alkali-ion microsolvation with benzene molecules.

Marques JM, Llanio-Trujillo JL, Albertí M, Aguilar A, Pirani F.

J Phys Chem A. 2012 May 24;116(20):4947-56. doi: 10.1021/jp302136u. Epub 2012 May 14.

PMID:
22515316
3.

Ar solvation shells in K(+)-HFBz: from cluster rearrangement to solvation dynamics.

Albertí M, Faginas Lago N, Pirani F.

J Phys Chem A. 2011 Oct 13;115(40):10871-9. doi: 10.1021/jp206601m. Epub 2011 Sep 19.

PMID:
21882824
4.

Microsolvation of the sodium and iodide ions and their ion pair in acetonitrile clusters: a theoretical study.

Nguyen TN, Hughes SR, Peslherbe GH.

J Phys Chem B. 2008 Jan 17;112(2):621-35. doi: 10.1021/jp076567k.

PMID:
18183958
5.

Size-specific interaction of alkali metal ions in the solvation of M+-benzene clusters by Ar atoms.

Huarte-Larrañaga F, Aguilar A, Lucas JM, Albertí M.

J Phys Chem A. 2007 Aug 23;111(33):8072-9. Epub 2007 Jul 28.

PMID:
17661453
6.

Structure of hydrophobic hydration of benzene and hexafluorobenzene from first principles.

Allesch M, Schwegler E, Galli G.

J Phys Chem B. 2007 Feb 8;111(5):1081-9.

PMID:
17266261
7.

Ion size influence on the Ar solvation shells of M(+)-C6F6 clusters (M = Na, K, Rb, Cs).

Albertí M, Faginas Lago N.

J Phys Chem A. 2012 Mar 29;116(12):3094-102. doi: 10.1021/jp300156k. Epub 2012 Mar 14.

PMID:
22375689
8.

Features of Ar solvation shells in neutral and ionic clustering: the competitive role of two-body and many-body interactions.

Albertí M, Pirani F.

J Phys Chem A. 2011 Jun 23;115(24):6394-404. doi: 10.1021/jp202995s. Epub 2011 May 31.

PMID:
21627130
9.

The effects of perfluorination on carbohydrate-pi interactions: computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin.

Raju RK, Hillier IH, Burton NA, Vincent MA, Doudou S, Bryce RA.

Phys Chem Chem Phys. 2010 Jul 28;12(28):7959-67. doi: 10.1039/c002058c. Epub 2010 Jun 2.

PMID:
20517573
10.
11.

A generalized formulation of ion-π electron interactions: role of the nonelectrostatic component and probe of the potential parameter transferability.

Albertí M, Aguilar A, Lucas JM, Pirani F.

J Phys Chem A. 2010 Nov 11;114(44):11964-70. doi: 10.1021/jp105763h.

PMID:
20945865
12.

Solvation of fullerene and fulleride ion in liquid ammonia: structure and dynamics of the solvation shells.

Rana MK, Chandra A.

J Chem Phys. 2012 Oct 7;137(13):134501. doi: 10.1063/1.4754852.

PMID:
23039601
13.

Van der Waals complexes of small molecules with benzenoid rings: influence of multipole moments on their mutual orientation.

Mishra BK, Sathyamurthy N.

J Phys Chem A. 2007 Mar 22;111(11):2139-47. Epub 2007 Feb 23.

PMID:
17388262
14.

Low-energy structures of benzene clusters with a novel accurate potential surface.

Bartolomei M, Pirani F, Marques JM.

J Comput Chem. 2015 Dec 5;36(31):2291-301. doi: 10.1002/jcc.24201. Epub 2015 Sep 30.

PMID:
26422699
15.

Photophysics of fluorinated benzene. III. Hexafluorobenzene.

Mondal T, Reddy SR, Mahapatra S.

J Chem Phys. 2012 Aug 7;137(5):054311. doi: 10.1063/1.4739502.

PMID:
22894352
16.
17.

Face-to-face stacks of trinuclear gold(I) trihalides with benzene, hexafluorobenzene, and borazine: impact of aromaticity on stacking interactions.

Tsipis AC, Stalikas AV.

Inorg Chem. 2013 Jan 18;52(2):1047-60. doi: 10.1021/ic302353t. Epub 2012 Dec 27.

PMID:
23270385
19.

Structural features of small benzene clusters (C6H6)n (n ≤ 30) as investigated with the all-atom OPLS potential.

Takeuchi H.

J Phys Chem A. 2012 Oct 18;116(41):10172-81. doi: 10.1021/jp305965r. Epub 2012 Oct 4.

PMID:
22994397
20.

Dynamic solvation shell and solubility of C60 in organic solvents.

Wang CI, Hua CC, Chen SA.

J Phys Chem B. 2014 Aug 21;118(33):9964-73. doi: 10.1021/jp506572p. Epub 2014 Aug 12.

PMID:
25084556

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