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Results: 1 to 20 of 103

1.

First-principles structural design of superhard materials.

Zhang X, Wang Y, Lv J, Zhu C, Li Q, Zhang M, Li Q, Ma Y.

J Chem Phys. 2013 Mar 21;138(11):114101. doi: 10.1063/1.4794424.

PMID:
23534621
[PubMed]
2.

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]
3.

Electronegativity identification of novel superhard materials.

Li K, Wang X, Zhang F, Xue D.

Phys Rev Lett. 2008 Jun 13;100(23):235504. Epub 2008 Jun 13.

PMID:
18643517
[PubMed]
4.

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]
5.

Polymorphic phases of sp3-hybridized superhard CN.

Wang X.

J Chem Phys. 2012 Nov 14;137(18):184506. doi: 10.1063/1.4765324.

PMID:
23163382
[PubMed - indexed for MEDLINE]
6.

How evolutionary crystal structure prediction works--and why.

Oganov AR, Lyakhov AO, Valle M.

Acc Chem Res. 2011 Mar 15;44(3):227-37. doi: 10.1021/ar1001318. Epub 2011 Mar 1.

PMID:
21361336
[PubMed]
7.

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]
8.

Superhard F-carbon predicted by ab initio particle-swarm optimization methodology.

Tian F, Dong X, Zhao Z, He J, Wang HT.

J Phys Condens Matter. 2012 Apr 25;24(16):165504. doi: 10.1088/0953-8984/24/16/165504. Epub 2012 Mar 30.

PMID:
22466756
[PubMed]
9.

Macromolecular crowding: chemistry and physics meet biology (Ascona, Switzerland, 10-14 June 2012).

Foffi G, Pastore A, Piazza F, Temussi PA.

Phys Biol. 2013 Aug 2;10(4):040301. [Epub ahead of print]

PMID:
23912807
[PubMed - as supplied by publisher]
10.

Superhard cubic BC2N compared to diamond.

Zhang Y, Sun H, Chen C.

Phys Rev Lett. 2004 Nov 5;93(19):195504. Epub 2004 Nov 4.

PMID:
15600848
[PubMed]
11.

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]
12.

Predicted boron-carbide compounds: a first-principles study.

Wang de Y, Yan Q, Wang B, Wang YX, Yang J, Yang G.

J Chem Phys. 2014 Jun 14;140(22):224704. doi: 10.1063/1.4882071.

PMID:
24929411
[PubMed - in process]
13.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
[PubMed]
14.

Polytypism in superhard transition-metal triborides.

Liang Y, Yang J, Yuan X, Qiu W, Zhong Z, Yang J, Zhang W.

Sci Rep. 2014 May 27;4:5063. doi: 10.1038/srep05063.

PMID:
24863493
[PubMed - in process]
Free PMC Article
15.

A novel low compressible and superhard carbon nitride: body-centered tetragonal CN2.

Li Q, Liu H, Zhou D, Zheng W, Wu Z, Ma Y.

Phys Chem Chem Phys. 2012 Oct 5;14(37):13081-7. doi: 10.1039/c2cp41694h.

PMID:
22886038
[PubMed]
16.

First-principle calculations on the structural stability and electronic properties of superhard BxCy compounds.

Li MM, Fan X, Zheng WT.

J Phys Condens Matter. 2013 Oct 23;25(42):425502. doi: 10.1088/0953-8984/25/42/425502. Epub 2013 Sep 27.

PMID:
24077355
[PubMed]
17.

Synthesis of ultra-incompressible superhard rhenium diboride at ambient pressure.

Chung HY, Weinberger MB, Levine JB, Cumberland RW, Kavner A, Yang JM, Tolbert SH, Kaner RB.

Science. 2007 Apr 20;316(5823):436-9. Erratum in: Science. 2007 Aug 10;317(5839):750. Cumberland, Robert W [added].

PMID:
17446399
[PubMed - indexed for MEDLINE]
Free Article
18.

Prediction of superhard cubic boron-carbon nitride through first principles.

Yuge K.

J Phys Condens Matter. 2009 Oct 14;21(41):415403. doi: 10.1088/0953-8984/21/41/415403. Epub 2009 Sep 23.

PMID:
21693987
[PubMed]
19.

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]
20.

Non-catalytic facile synthesis of superhard phase of boron carbide (B13C2) nanoflakes and nanoparticles.

Xie SS, Su LT, Guo J, Vasylkiv O, Borodianska H, Xi Z, Krishnan GM, Su H, Tokl AI.

J Nanosci Nanotechnol. 2012 Jan;12(1):596-603.

PMID:
22524026
[PubMed - indexed for MEDLINE]

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