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Items: 1 to 20 of 205

1.

Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation.

Ganji MD, Rezvani M.

J Mol Model. 2013 Mar;19(3):1259-65. doi: 10.1007/s00894-012-1668-9. Epub 2012 Nov 20.

PMID:
23179768
2.

Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes?

Chen Y, Wang HX, Zhao JX, Cai QH, Wang XG, Wang XZ.

J Mol Model. 2012 Jul;18(7):3415-25. doi: 10.1007/s00894-012-1352-0. Epub 2012 Jan 21.

PMID:
22271098
3.

Theoretical investigation of methane adsorption onto boron nitride and carbon nanotubes.

Ganji MD, Mirnejad A, Najafi A.

Sci Technol Adv Mater. 2010 Sep 10;11(4):045001. eCollection 2010 Aug.

4.

The effects of O2 and H2O adsorbates on field-emission properties of an (8, 0) boron nitride nanotube: a density functional theory study.

Zhao JX, Ding YH.

Nanotechnology. 2009 Feb 25;20(8):085704. doi: 10.1088/0957-4484/20/8/085704. Epub 2009 Feb 3.

PMID:
19417465
5.

Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study.

Ahadi Z, Shadman M, Yeganegi S, Asgari F.

J Mol Model. 2012 Jul;18(7):2981-91. doi: 10.1007/s00894-011-1316-9. Epub 2011 Dec 8.

PMID:
22160758
6.

Interactions between polymers and single-walled boron nitride nanotubes: a molecular dynamics simulation approach.

Nasrabadi AT, Foroutan M.

J Phys Chem B. 2010 Dec 2;114(47):15429-36. doi: 10.1021/jp106330c. Epub 2010 Nov 9.

PMID:
21062092
7.

Ultrahigh torsional stiffness and strength of boron nitride nanotubes.

Garel J, Leven I, Zhi C, Nagapriya KS, Popovitz-Biro R, Golberg D, Bando Y, Hod O, Joselevich E.

Nano Lett. 2012 Dec 12;12(12):6347-52. doi: 10.1021/nl303601d. Epub 2012 Nov 19.

PMID:
23130892
8.

Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes.

Wang RX, Zhang DJ, Zhu RX, Liu CB.

J Mol Model. 2014 Feb;20(2):2093. doi: 10.1007/s00894-014-2093-z. Epub 2014 Feb 7.

PMID:
24504454
9.

Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterials.

Mukhopadhyay S, Gowtham S, Scheicher RH, Pandey R, Karna SP.

Nanotechnology. 2010 Apr 23;21(16):165703. doi: 10.1088/0957-4484/21/16/165703. Epub 2010 Mar 30.

PMID:
20351402
10.

Oxygen adsorption characteristics on hybrid carbon and boron-nitride nanotubes.

Liu H, Turner CH.

J Comput Chem. 2014 May 30;35(14):1058-63. doi: 10.1002/jcc.23589. Epub 2014 Mar 23.

PMID:
24659221
11.

Insertion mechanism and stability of boron nitride nanotubes in lipid bilayers.

Thomas M, Enciso M, Hilder TA.

J Phys Chem B. 2015 Apr 16;119(15):4929-36. doi: 10.1021/acs.jpcb.5b00102. Epub 2015 Apr 2.

PMID:
25800058
12.

Hydrogen adsorption on carbon-doped boron nitride nanotube.

Baierle RJ, Piquini P, Schmidt TM, Fazzio A.

J Phys Chem B. 2006 Oct 26;110(42):21184-8.

PMID:
17048943
13.

Boosting sensitivity of boron nitride nanotube (BNNT) to nitrogen dioxide by Fe encapsulation.

Zhang YQ, Liu YJ, Liu YL, Zhao JX.

J Mol Graph Model. 2014 Jun;51:1-6. doi: 10.1016/j.jmgm.2014.04.005. Epub 2014 Apr 18.

PMID:
24837498
14.

Adsorption properties of nitrogen dioxide on hybrid carbon and boron-nitride nanotubes.

Liu H, Turner CH.

Phys Chem Chem Phys. 2014 Nov 7;16(41):22853-60. doi: 10.1039/c4cp03555k.

PMID:
25242148
15.

First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes.

Chigo Anota E, Cocoletzi GH.

J Mol Model. 2013 Jun;19(6):2335-41. doi: 10.1007/s00894-013-1782-3. Epub 2013 Feb 9.

PMID:
23397070
16.

Quantum study of boron nitride nanotubes functionalized with anticancer molecules.

Duverger E, Gharbi T, Delabrousse E, Picaud F.

Phys Chem Chem Phys. 2014 Sep 14;16(34):18425-32. doi: 10.1039/c4cp01660b.

PMID:
25070038
17.

C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons: prediction by ab initio density functional calculations.

Du A, Chen Y, Zhu Z, Lu G, Smith SC.

J Am Chem Soc. 2009 Feb 11;131(5):1682-3. doi: 10.1021/ja809053x.

PMID:
19152268
18.

Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study.

Mahdizadeh SJ, Tayyari SF.

J Mol Model. 2012 Jun;18(6):2699-708. doi: 10.1007/s00894-011-1246-6. Epub 2011 Nov 20.

PMID:
22102208
19.

Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes.

Zhao Y, Wu X, Yang J, Zeng XC.

Phys Chem Chem Phys. 2011 Jun 28;13(24):11766-72. doi: 10.1039/c1cp20534j. Epub 2011 May 20.

PMID:
21603684
20.

Chemical functionalization of boron-nitride nanotubes with NH3 and amino functional groups.

Wu X, An W, Zeng XC.

J Am Chem Soc. 2006 Sep 13;128(36):12001-6.

PMID:
16953642

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