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Results: 1 to 20 of 103

1.

Computational materials discovery: the case of the W-B system.

Cheng XY, Chen XQ, Li DZ, Li YY.

Acta Crystallogr C Struct Chem. 2014 Feb;70(Pt 2):85-103. doi: 10.1107/S2053229613027551. Epub 2014 Jan 31.

PMID:
24508953
[PubMed]
2.

Phase stability and mechanical properties of tungsten borides from first principles calculations.

Zhao E, Meng J, Ma Y, Wu Z.

Phys Chem Chem Phys. 2010 Oct 28;12(40):13158-65. doi: 10.1039/c004122j. Epub 2010 Aug 27.

PMID:
20820475
[PubMed]
3.

Electronic and structural origin of ultraincompressibility of 5d transition-metal diborides MB(2) (M=W, Re, Os).

Chen XQ, Fu CL, Krcmar M, Painter GS.

Phys Rev Lett. 2008 May 16;100(19):196403. Epub 2008 May 16.

PMID:
18518467
[PubMed]
4.

First principles investigation on the ultra-incompressible and hard TaN.

Zhao E, Hong B, Meng J, Wu Z.

J Comput Chem. 2009 Nov 15;30(14):2358-63. doi: 10.1002/jcc.21234.

PMID:
19353599
[PubMed]
5.

Hardness of FeB4: density functional theory investigation.

Zhang M, Lu M, Du Y, Gao L, Lu C, Liu H.

J Chem Phys. 2014 May 7;140(17):174505. doi: 10.1063/1.4871627.

PMID:
24811644
[PubMed - in process]
6.

Phase stability and elastic properties of chromium borides with various stoichiometries.

Wang B, Wang de Y, Cheng Z, Wang X, Wang YX.

Chemphyschem. 2013 Apr 15;14(6):1245-55. doi: 10.1002/cphc.201201009. Epub 2013 Feb 25.

PMID:
23441017
[PubMed]
7.

Toward inexpensive superhard materials: tungsten tetraboride-based solid solutions.

Mohammadi R, Xie M, Lech AT, Turner CL, Kavner A, Tolbert SH, Kaner RB.

J Am Chem Soc. 2012 Dec 26;134(51):20660-8. doi: 10.1021/ja308219r. Epub 2012 Dec 13.

PMID:
23171079
[PubMed]
8.

Tungsten tetraboride, an inexpensive superhard material.

Mohammadi R, Lech AT, Xie M, Weaver BE, Yeung MT, Tolbert SH, Kaner RB.

Proc Natl Acad Sci U S A. 2011 Jul 5;108(27):10958-62. doi: 10.1073/pnas.1102636108. Epub 2011 Jun 20.

PMID:
21690363
[PubMed]
Free PMC Article
9.

First-principles structural design of superhard material of ZrB4.

Zhang X, Qin J, Sun X, Xue Y, Ma M, Liu R.

Phys Chem Chem Phys. 2013 Dec 28;15(48):20894-9. doi: 10.1039/c3cp53893a.

PMID:
24196326
[PubMed]
10.

First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3.

Mei ZG, Shang SL, Wang Y, Liu ZK.

J Phys Condens Matter. 2010 Jul 28;22(29):295404. doi: 10.1088/0953-8984/22/29/295404. Epub 2010 Jul 7.

PMID:
21399306
[PubMed]
11.

Orthorhombic C32: a novel superhard sp3 carbon allotrope.

Zhang M, Liu H, Du Y, Zhang X, Wang Y, Li Q.

Phys Chem Chem Phys. 2013 Sep 7;15(33):14120-5. doi: 10.1039/c3cp51746b. Epub 2013 Jul 22.

PMID:
23872724
[PubMed]
12.

Structural, electronic, bonding, and elastic properties of NH3BH3: a density functional study.

Lingam ChB, Babu KR, Tewari SP, Vaitheeswaran G.

J Comput Chem. 2011 Jun;32(8):1734-42. doi: 10.1002/jcc.21757. Epub 2011 Mar 21.

PMID:
21425297
[PubMed]
13.

Phase stability and mechanical properties of rhenium borides by first-principles calculations.

Zhao E, Wang J, Meng J, Wu Z.

J Comput Chem. 2010 Jul 15;31(9):1904-10. doi: 10.1002/jcc.21477.

PMID:
20073061
[PubMed]
14.

Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation.

Liu ZT, Zhou X, Khare SV, Gall D.

J Phys Condens Matter. 2014 Jan 15;26(2):025404. doi: 10.1088/0953-8984/26/2/025404. Epub 2013 Dec 5.

PMID:
24305607
[PubMed - in process]
15.

Structural, mechanical properties and fracture mechanism of RuB(1.1).

Pan Y, Guan W, Zheng W.

Dalton Trans. 2014 Apr 7;43(13):5168-74. doi: 10.1039/c3dt52675e.

PMID:
24496462
[PubMed - in process]
16.

Polymorphic phases of sp3-hybridized carbon under cold compression.

Zhou R, Zeng XC.

J Am Chem Soc. 2012 May 2;134(17):7530-8. doi: 10.1021/ja301582d. Epub 2012 Apr 10.

PMID:
22490007
[PubMed - indexed for MEDLINE]
17.

Osmium diboride, an ultra-incompressible, hard material.

Cumberland RW, Weinberger MB, Gilman JJ, Clark SM, Tolbert SH, Kaner RB.

J Am Chem Soc. 2005 May 25;127(20):7264-5.

PMID:
15898746
[PubMed]
18.

Structural and relative stabilities, electronic properties and possible reactive routing of osmium and ruthenium borides from first-principles calculations.

Wang Y, Yao T, Wang LM, Yao J, Li H, Zhang J, Gou H.

Dalton Trans. 2013 May 21;42(19):7041-50. doi: 10.1039/c3dt32918f.

PMID:
23515500
[PubMed]
19.

Structural and relative stabilities, electronic properties, and hardness of iron tetraborides from first prinicples.

Ding LP, Kuang XY, Shao P, Huang XF.

Inorg Chem. 2014 Apr 7;53(7):3471-9. doi: 10.1021/ic402913k. Epub 2014 Mar 7.

PMID:
24605919
[PubMed - in process]
20.

Cubic gauche-CN: A superhard metallic compound predicted via first-principles calculations.

Wang X, Bao K, Tian F, Meng X, Chen C, Dong B, Li D, Liu B, Cui T.

J Chem Phys. 2010 Jul 28;133(4):044512. doi: 10.1063/1.3464479.

PMID:
20687668
[PubMed]

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