Advanced Search
Display options
Filter resources
Text Availability
Article type
Publication date
Species
Language
Sex
Age
Showing 1 to 12 of 150 entries
Sorted by: Best Match Show Resources per page
Novel lithium-nitrogen compounds at ambient and high pressures.

Scientific reports

Shen Y, Oganov AR, Qian G, Zhang J, Dong H, Zhu Q, Zhou Z.
PMID: 26374272
Sci Rep. 2015 Sep 16;5:14204. doi: 10.1038/srep14204.

Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li13N, Li5N, Li3N2, LiN2, and LiN5). Structures of these compounds contain isolated N atoms, N2 dimers, polyacetylene-like...

Cite
Shen Y, Oganov AR, Qian G, et al. Novel lithium-nitrogen compounds at ambient and high pressures. Sci Rep. 2015;5:14204doi: 10.1038/srep14204.
Shen, Y., Oganov, A. R., Qian, G., Zhang, J., Dong, H., Zhu, Q., & Zhou, Z. (2015). Novel lithium-nitrogen compounds at ambient and high pressures. Scientific reports, 514204. https://doi.org/10.1038/srep14204
Shen, Yanqing, et al. "Novel lithium-nitrogen compounds at ambient and high pressures." Scientific reports vol. 5 (2015): 14204. doi: https://doi.org/10.1038/srep14204
Shen Y, Oganov AR, Qian G, Zhang J, Dong H, Zhu Q, Zhou Z. Novel lithium-nitrogen compounds at ambient and high pressures. Sci Rep. 2015 Sep 16;5:14204. doi: 10.1038/srep14204. PMID: 26374272; PMCID: PMC4570992.
Copy Download .nbib Format: NLM
Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study.

Physical chemistry chemical physics : PCCP

Xie C, Oganov AR, Li D, Debela TT, Liu N, Dong D, Zeng Q.
PMID: 27088139
Phys Chem Chem Phys. 2016 Apr 28;18(17):12299-306. doi: 10.1039/c5cp07724a.

Interstitial carbides are able to maintain structural stability even with a high concentration of carbon vacancies. This feature provides them with tunable properties through the design of carbon vacancies, and thus making it important to reveal how carbon vacancies...

Cite
Xie C, Oganov AR, Li D, et al. Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study. Phys Chem Chem Phys. 2016;18(17):12299-306doi: 10.1039/c5cp07724a.
Xie, C., Oganov, A. R., Li, D., Debela, T. T., Liu, N., Dong, D., & Zeng, Q. (2016). Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study. Physical chemistry chemical physics : PCCP, 18(17), 12299-306. https://doi.org/10.1039/c5cp07724a
Xie, Congwei, et al. "Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study." Physical chemistry chemical physics : PCCP vol. 18,17 (2016): 12299-306. doi: https://doi.org/10.1039/c5cp07724a
Xie C, Oganov AR, Li D, Debela TT, Liu N, Dong D, Zeng Q. Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study. Phys Chem Chem Phys. 2016 Apr 28;18(17):12299-306. doi: 10.1039/c5cp07724a. PMID: 27088139.
Copy Download .nbib Format: NLM
Pressure-induced stabilization and insulator-superconductor transition of BH.

Physical review letters

Hu CH, Oganov AR, Zhu Q, Qian GR, Frapper G, Lyakhov AO, Zhou HY.
PMID: 23679618
Phys Rev Lett. 2013 Apr 19;110(16):165504. doi: 10.1103/PhysRevLett.110.165504. Epub 2013 Apr 19.

Diborane (B(2)H(6)), a high energy density material, was believed to be stable in a wide P, T interval. A systematic investigation of the B-H system using the ab initio variable-composition evolutionary simulations shows that boron monohydride (BH) is thermodynamically...

Cite
Hu CH, Oganov AR, Zhu Q, et al. Pressure-induced stabilization and insulator-superconductor transition of BH. Phys Rev Lett. 2013;110(16):165504doi: 10.1103/PhysRevLett.110.165504.
Hu, C. H., Oganov, A. R., Zhu, Q., Qian, G. R., Frapper, G., Lyakhov, A. O., & Zhou, H. Y. (2013). Pressure-induced stabilization and insulator-superconductor transition of BH. Physical review letters, 110(16), 165504. https://doi.org/10.1103/PhysRevLett.110.165504
Hu, Chao-Hao, et al. "Pressure-induced stabilization and insulator-superconductor transition of BH." Physical review letters vol. 110,16 (2013): 165504. doi: https://doi.org/10.1103/PhysRevLett.110.165504
Hu CH, Oganov AR, Zhu Q, Qian GR, Frapper G, Lyakhov AO, Zhou HY. Pressure-induced stabilization and insulator-superconductor transition of BH. Phys Rev Lett. 2013 Apr 19;110(16):165504. doi: 10.1103/PhysRevLett.110.165504. Epub 2013 Apr 19. PMID: 23679618.
Copy Download .nbib Format: NLM
Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure.

Scientific reports

Stavrou E, Chen XJ, Oganov AR, Wang AF, Yan YJ, Luo XG, Chen XH, Goncharov AF.
PMID: 26014105
Sci Rep. 2015 May 27;5:9868. doi: 10.1038/srep09868.

NaFe2As2 is investigated experimentally using powder x-ray diffraction and Raman spectroscopy at pressures up to 23 GPa at room temperature and using ab-initio calculations. The results reveal a pressure-induced structural modification at 4 GPa from the starting tetragonal to...

Cite
Stavrou E, Chen XJ, Oganov AR, et al. Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure. Sci Rep. 2015;5:9868doi: 10.1038/srep09868.
Stavrou, E., Chen, X. J., Oganov, A. R., Wang, A. F., Yan, Y. J., Luo, X. G., Chen, X. H., & Goncharov, A. F. (2015). Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure. Scientific reports, 59868. https://doi.org/10.1038/srep09868
Stavrou, Elissaios, et al. "Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure." Scientific reports vol. 5 (2015): 9868. doi: https://doi.org/10.1038/srep09868
Stavrou E, Chen XJ, Oganov AR, Wang AF, Yan YJ, Luo XG, Chen XH, Goncharov AF. Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure. Sci Rep. 2015 May 27;5:9868. doi: 10.1038/srep09868. PMID: 26014105; PMCID: PMC4445184.
Copy Download .nbib Format: NLM
Backbone NxH compounds at high pressures.

The Journal of chemical physics

Goncharov AF, Holtgrewe N, Qian G, Hu C, Oganov AR, Somayazulu M, Stavrou E, Pickard CJ, Berlie A, Yen F, Mahmood M, Lobanov SS, Konôpková Z, Prakapenka VB.
PMID: 26049497
J Chem Phys. 2015 Jun 07;142(21):214308. doi: 10.1063/1.4922051.

Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first-principles theoretical structure predictions to investigate mixtures of N2 and H2 up to 55 GPa. Our experiments show the formation of structurally complex van der Waals...

Cite
Goncharov AF, Holtgrewe N, Qian G, et al. Backbone NxH compounds at high pressures. J Chem Phys. 2015;142(21):214308doi: 10.1063/1.4922051.
Goncharov, A. F., Holtgrewe, N., Qian, G., Hu, C., Oganov, A. R., Somayazulu, M., Stavrou, E., Pickard, C. J., Berlie, A., Yen, F., Mahmood, M., Lobanov, S. S., Konôpková, Z., & Prakapenka, V. B. (2015). Backbone NxH compounds at high pressures. The Journal of chemical physics, 142(21), 214308. https://doi.org/10.1063/1.4922051
Goncharov, Alexander F, et al. "Backbone NxH compounds at high pressures." The Journal of chemical physics vol. 142,21 (2015): 214308. doi: https://doi.org/10.1063/1.4922051
Goncharov AF, Holtgrewe N, Qian G, Hu C, Oganov AR, Somayazulu M, Stavrou E, Pickard CJ, Berlie A, Yen F, Mahmood M, Lobanov SS, Konôpková Z, Prakapenka VB. Backbone NxH compounds at high pressures. J Chem Phys. 2015 Jun 07;142(21):214308. doi: 10.1063/1.4922051. PMID: 26049497.
Copy Download .nbib Format: NLM
Novel superhard B-C-O phases predicted from first principles.

Physical chemistry chemical physics : PCCP

Wang S, Oganov AR, Qian G, Zhu Q, Dong H, Dong X, Davari Esfahani MM.
PMID: 26686242
Phys Chem Chem Phys. 2016 Jan 21;18(3):1859-63. doi: 10.1039/c5cp05367f. Epub 2015 Dec 21.

We explored the B-C-O system at pressures in the range 0-50 GPa by ab initio variable-composition evolutionary simulations in the hope of discovering new stable superhard materials. A new tetragonal thermodynamically stable phase B4CO4, space group I4[combining macron], and...

Cite
Wang S, Oganov AR, Qian G, et al. Novel superhard B-C-O phases predicted from first principles. Phys Chem Chem Phys. 2015;18(3):1859-63doi: 10.1039/c5cp05367f.
Wang, S., Oganov, A. R., Qian, G., Zhu, Q., Dong, H., Dong, X., & Davari Esfahani, M. M. (2016). Novel superhard B-C-O phases predicted from first principles. Physical chemistry chemical physics : PCCP, 18(3), 1859-63. https://doi.org/10.1039/c5cp05367f
Wang, Shengnan, et al. "Novel superhard B-C-O phases predicted from first principles." Physical chemistry chemical physics : PCCP vol. 18,3 (2016): 1859-63. doi: https://doi.org/10.1039/c5cp05367f
Wang S, Oganov AR, Qian G, Zhu Q, Dong H, Dong X, Davari Esfahani MM. Novel superhard B-C-O phases predicted from first principles. Phys Chem Chem Phys. 2016 Jan 21;18(3):1859-63. doi: 10.1039/c5cp05367f. Epub 2015 Dec 21. PMID: 26686242.
Copy Download .nbib Format: NLM
The phase diagram and hardness of carbon nitrides.

Scientific reports

Dong H, Oganov AR, Zhu Q, Qian GR.
PMID: 25943072
Sci Rep. 2015 May 06;5:9870. doi: 10.1038/srep09870.

Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates....

Cite
Dong H, Oganov AR, Zhu Q, et al. The phase diagram and hardness of carbon nitrides. Sci Rep. 2015;5:9870doi: 10.1038/srep09870.
Dong, H., Oganov, A. R., Zhu, Q., & Qian, G. R. (2015). The phase diagram and hardness of carbon nitrides. Scientific reports, 59870. https://doi.org/10.1038/srep09870
Dong, Huafeng, et al. "The phase diagram and hardness of carbon nitrides." Scientific reports vol. 5 (2015): 9870. doi: https://doi.org/10.1038/srep09870
Dong H, Oganov AR, Zhu Q, Qian GR. The phase diagram and hardness of carbon nitrides. Sci Rep. 2015 May 06;5:9870. doi: 10.1038/srep09870. PMID: 25943072; PMCID: PMC4421826.
Copy Download .nbib Format: NLM
Stable magnesium peroxide at high pressure.

Scientific reports

Lobanov SS, Zhu Q, Holtgrewe N, Prescher C, Prakapenka VB, Oganov AR, Goncharov AF.
PMID: 26323635
Sci Rep. 2015 Sep 01;5:13582. doi: 10.1038/srep13582.

Rocky planets are thought to comprise compounds of Mg and O as these are among the most abundant elements, but knowledge of their stable phases may be incomplete. MgO is known to be remarkably stable to very high pressure...

Cite
Lobanov SS, Zhu Q, Holtgrewe N, et al. Stable magnesium peroxide at high pressure. Sci Rep. 2015;5:13582doi: 10.1038/srep13582.
Lobanov, S. S., Zhu, Q., Holtgrewe, N., Prescher, C., Prakapenka, V. B., Oganov, A. R., & Goncharov, A. F. (2015). Stable magnesium peroxide at high pressure. Scientific reports, 513582. https://doi.org/10.1038/srep13582
Lobanov, Sergey S, et al. "Stable magnesium peroxide at high pressure." Scientific reports vol. 5 (2015): 13582. doi: https://doi.org/10.1038/srep13582
Lobanov SS, Zhu Q, Holtgrewe N, Prescher C, Prakapenka VB, Oganov AR, Goncharov AF. Stable magnesium peroxide at high pressure. Sci Rep. 2015 Sep 01;5:13582. doi: 10.1038/srep13582. PMID: 26323635; PMCID: PMC4555032.
Copy Download .nbib Format: NLM
d-AO spherical aromaticity in Ce6O8.

Journal of computational chemistry

Yu X, Oganov AR, Popov IA, Boldyrev AI.
PMID: 26284694
J Comput Chem. 2016 Jan 05;37(1):103-9. doi: 10.1002/jcc.24049. Epub 2015 Aug 18.

After the first introduction of π aromaticity in chemistry to explain the bonding, structure, and reactivity of benzene and its derivatives, this concept was further applied to many other compounds featuring other types of aromaticity (i.e., σ, δ). Thus...

Cite
Yu X, Oganov AR, Popov IA, et al. d-AO spherical aromaticity in Ce6O8. J Comput Chem. 2015;37(1):103-9doi: 10.1002/jcc.24049.
Yu, X., Oganov, A. R., Popov, I. A., & Boldyrev, A. I. (2016). d-AO spherical aromaticity in Ce6O8. Journal of computational chemistry, 37(1), 103-9. https://doi.org/10.1002/jcc.24049
Yu, Xiaohu, et al. "d-AO spherical aromaticity in Ce6O8." Journal of computational chemistry vol. 37,1 (2016): 103-9. doi: https://doi.org/10.1002/jcc.24049
Yu X, Oganov AR, Popov IA, Boldyrev AI. d-AO spherical aromaticity in Ce6O8. J Comput Chem. 2016 Jan 05;37(1):103-9. doi: 10.1002/jcc.24049. Epub 2015 Aug 18. PMID: 26284694.
Copy Download .nbib Format: NLM
Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study.

Physical chemistry chemical physics : PCCP

Yu S, Zeng Q, Oganov AR, Frapper G, Zhang L.
PMID: 25869225
Phys Chem Chem Phys. 2015 May 07;17(17):11763-9. doi: 10.1039/c5cp00156k.

We have performed first-principles evolutionary searches for stable Ti-N compounds and have found, in addition to the well-known rock-salt TiN, new ground states Ti3N2, Ti4N3, Ti6N5 at atmospheric pressure, and Ti2N and TiN2 at higher pressures. The latter nitrogen-rich...

Cite
Yu S, Zeng Q, Oganov AR, et al. Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study. Phys Chem Chem Phys. 2015;17(17):11763-9doi: 10.1039/c5cp00156k.
Yu, S., Zeng, Q., Oganov, A. R., Frapper, G., & Zhang, L. (2015). Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study. Physical chemistry chemical physics : PCCP, 17(17), 11763-9. https://doi.org/10.1039/c5cp00156k
Yu, Shuyin, et al. "Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study." Physical chemistry chemical physics : PCCP vol. 17,17 (2015): 11763-9. doi: https://doi.org/10.1039/c5cp00156k
Yu S, Zeng Q, Oganov AR, Frapper G, Zhang L. Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study. Phys Chem Chem Phys. 2015 May 07;17(17):11763-9. doi: 10.1039/c5cp00156k. PMID: 25869225.
Copy Download .nbib Format: NLM
Theoretical investigation of metastable Al2SiO5 polymorphs.

Acta crystallographica. Section A, Foundations of crystallography

Oganov AR, Price GD, Brodholt JP.
PMID: 11526304
Acta Crystallogr A. 2001 Sep;57:548-57. doi: 10.1107/s0108767301007644. Epub 2001 Sep 01.

Using theoretical simulations based on density functional theory within the generalized gradient approximation, a series of metastable phase transitions occurring in low-pressure Al2SiO5 polymorphs (andalusite and sillimanite) are predicted; similar results were obtained using semiclassical interatomic potentials within the...

Cite
Oganov AR, Price GD, Brodholt JP. Theoretical investigation of metastable Al2SiO5 polymorphs. Acta Crystallogr A. 2001;57:548-57doi: 10.1107/s0108767301007644.
Oganov, A. R., Price, G. D., & Brodholt, J. P. (2001). Theoretical investigation of metastable Al2SiO5 polymorphs. Acta crystallographica. Section A, Foundations of crystallography, 57548-57. https://doi.org/10.1107/s0108767301007644
Oganov, A R, et al. "Theoretical investigation of metastable Al2SiO5 polymorphs." Acta crystallographica. Section A, Foundations of crystallography vol. 57 (2001): 548-57. doi: https://doi.org/10.1107/s0108767301007644
Oganov AR, Price GD, Brodholt JP. Theoretical investigation of metastable Al2SiO5 polymorphs. Acta Crystallogr A. 2001 Sep;57:548-57. doi: 10.1107/s0108767301007644. Epub 2001 Sep 01. PMID: 11526304.
Copy Download .nbib Format: NLM
Mechanisms of gravity-dependent changes in the bone tissue.

Journal of gravitational physiology : a journal of the International Society for Gravitational Physiology

Rodionova NV, Oganov VS, Polkovenko OV.
PMID: 15002533
J Gravit Physiol. 2002 Jul;9(1):P169-70.

The most typical changes for the bone under the space flight conditions and a long-term hypokinesia are the following: the decreasing in bone mass, the demineralization and a reducing of a mechanical strength. It can lead to osteopenia and...

Cite
Rodionova NV, Oganov VS, Polkovenko OV. Mechanisms of gravity-dependent changes in the bone tissue. J Gravit Physiol. 2002;9(1):P169-70
Rodionova, N. V., Oganov, V. S., & Polkovenko, O. V. (2002). Mechanisms of gravity-dependent changes in the bone tissue. Journal of gravitational physiology : a journal of the International Society for Gravitational Physiology, 9(1), P169-70.
Rodionova, N V, et al. "Mechanisms of gravity-dependent changes in the bone tissue." Journal of gravitational physiology : a journal of the International Society for Gravitational Physiology vol. 9,1 (2002): P169-70.
Rodionova NV, Oganov VS, Polkovenko OV. Mechanisms of gravity-dependent changes in the bone tissue. J Gravit Physiol. 2002 Jul;9(1):P169-70. PMID: 15002533.
Copy Download .nbib Format: NLM
Showing 1 to 12 of 150 entries