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Items: 1 to 20 of 110

1.

First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C₆₀ fullerene.

Ganji MD, Nashtahosseini M, Yeganegi S, Rezvani M.

J Mol Model. 2013 Apr;19(4):1929-36. doi: 10.1007/s00894-013-1758-3. Epub 2013 Jan 24.

PMID:
23344244
2.

Simulations on the possibility of formation of complexes between fluorouracil drug and cucurbit[n]urils: ab initio van der Waals DFT study.

Sabet M, Ganji MD.

J Mol Model. 2013 Sep;19(9):4013-23. doi: 10.1007/s00894-013-1936-3. Epub 2013 Jul 13.

PMID:
23852000
3.

A DFT study on the physical adsorption of cyclophosphamide derivatives on the surface of fullerene C60 nanocage.

Shariatinia Z, Shahidi S.

J Mol Graph Model. 2014 Jul;52:71-81. doi: 10.1016/j.jmgm.2014.06.001. Epub 2014 Jun 16.

PMID:
25005535
4.

Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view.

Caciuc V, Atodiresei N, Callsen M, Lazić P, Blügel S.

J Phys Condens Matter. 2012 Oct 24;24(42):424214. doi: 10.1088/0953-8984/24/42/424214. Epub 2012 Oct 3.

PMID:
23032913
5.

Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy: a first-principles study.

Zhou CH, Zhao X.

J Comput Chem. 2012 Mar 30;33(8):861-7. doi: 10.1002/jcc.22922. Epub 2012 Jan 18.

PMID:
22253075
6.

Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes.

Tao J, Yang J, Rappe AM.

J Chem Phys. 2015 Apr 28;142(16):164302. doi: 10.1063/1.4918761.

PMID:
25933759
8.
9.

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;26(1):336-41. Epub 2006 Dec 30.

PMID:
17241802
10.

A DFT study of addition reaction between fragment ion (CH₂) units and fullerene (C₆₀) molecule.

Zaragoza IP, Vergara J, Pérez-Manríquez L, Salcedo R.

J Mol Model. 2011 May;17(5):1035-40. doi: 10.1007/s00894-010-0798-1. Epub 2010 Jul 24.

11.

Fullerene as a transporter for doxorubicin investigated by analytical methods and in vivo imaging.

Blazkova I, Viet Nguyen H, Kominkova M, Konecna R, Chudobova D, Krejcova L, Kopel P, Hynek D, Zitka O, Beklova M, Adam V, Kizek R.

Electrophoresis. 2014 Apr;35(7):1040-9. doi: 10.1002/elps.201300393. Epub 2014 Jan 13.

PMID:
24254731
12.

Simple combustion production and characterization of octahydro[60]fullerene with a non-IPR C60 cage.

Weng QH, He Q, Liu T, Huang HY, Chen JH, Gao ZY, Xie SY, Lu X, Huang RB, Zheng LS.

J Am Chem Soc. 2010 Nov 3;132(43):15093-5. doi: 10.1021/ja108316e.

PMID:
20931962
13.

Ozone addition to C60 and C70 fullerenes: a DFT study.

Sabirov DSh, Khursan SL, Bulgakov RG.

J Mol Graph Model. 2008 Sep;27(2):124-30. doi: 10.1016/j.jmgm.2008.03.006. Epub 2008 Mar 28.

PMID:
18455456
15.

Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study.

Moradi M, Peyghan AA, Bagheri Z, Kamfiroozi M.

J Mol Model. 2012 Aug;18(8):3535-40. doi: 10.1007/s00894-012-1366-7. Epub 2012 Feb 11.

PMID:
22327958
16.

An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases.

Cooper VR, Thonhauser T, Langreth DC.

J Chem Phys. 2008 May 28;128(20):204102. doi: 10.1063/1.2924133.

PMID:
18513005
17.

Supramolecular self-organization in PEO-modified C60 fullerene/water solutions: influence of polymer molecular weight and nanoparticle concentration.

Hooper JB, Bedrov D, Smith GD.

Langmuir. 2008 May 6;24(9):4550-7. doi: 10.1021/la703057y. Epub 2008 Apr 11.

PMID:
18402490
18.

DFT study of the interaction between alkaline cations and molecular bowls derived from fullerene.

Carrazana-García JA, Rodríguez-Otero J, Cabaleiro-Lago EM.

J Phys Chem B. 2011 Mar 31;115(12):2774-82. doi: 10.1021/jp109654e. Epub 2011 Mar 8.

PMID:
21384871
19.

Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface.

Mura M, Gulans A, Thonhauser T, Kantorovich L.

Phys Chem Chem Phys. 2010 May 14;12(18):4759-67. doi: 10.1039/b920121a. Epub 2010 Mar 17.

PMID:
20428556
20.

A comparative study of molecular complexation of [60]- and [70]fullerenes with 1,3,5-tribromobenzene by UV-vis spectrophotometric method.

Datta K, Mukherjee AK.

Spectrochim Acta A Mol Biomol Spectrosc. 2005 Nov;62(1-3):66-70. Epub 2005 Jan 18.

PMID:
16257694
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