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Items: 1 to 50 of 109

1.

Correction: The stability and unexpected chemistry of oxide clusters.

Yu X, Oganov AR, Zhu Q, Qi F, Qian G.

Phys Chem Chem Phys. 2019 Jan 21;21(3):1623. doi: 10.1039/c8cp91942a. Epub 2019 Jan 2.

PMID:
30601500
2.

Method for Simultaneous Prediction of Atomic Structure and Stability of Nanoclusters in a Wide Area of Compositions.

Lepeshkin SV, Baturin VS, Uspenskii YA, Oganov AR.

J Phys Chem Lett. 2019 Jan 3;10(1):102-106. doi: 10.1021/acs.jpclett.8b03510. Epub 2018 Dec 21.

PMID:
30560675
3.

High-Temperature Superconductivity in a Th-H System under Pressure Conditions.

Kvashnin AG, Semenok DV, Kruglov IA, Wrona IA, Oganov AR.

ACS Appl Mater Interfaces. 2018 Dec 19;10(50):43809-43816. doi: 10.1021/acsami.8b17100. Epub 2018 Dec 4.

PMID:
30512924
4.

The stability and unexpected chemistry of oxide clusters.

Yu X, Oganov AR, Zhu Q, Qi F, Qian G.

Phys Chem Chem Phys. 2018 Dec 12;20(48):30437-30444. doi: 10.1039/c8cp03519a. Erratum in: Phys Chem Chem Phys. 2019 Jan 21;21(3):1623.

PMID:
30500006
5.

Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity.

Kruglov IA, Kvashnin AG, Goncharov AF, Oganov AR, Lobanov SS, Holtgrewe N, Jiang S, Prakapenka VB, Greenberg E, Yanilkin AV.

Sci Adv. 2018 Oct 12;4(10):eaat9776. doi: 10.1126/sciadv.aat9776. eCollection 2018 Oct.

6.

Structure searching methods: general discussion.

Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Brandenburg JG, Braun DE, Burger V, Burow A, Collins C, Cooper A, Day GM, Deringer VL, Dyer MS, Hare A, Jelfs KE, Keupp J, Konstantinopoulos S, Li Y, Ma Y, Marom N, McKay D, Mellot-Draznieks C, Mohamed S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Price SL, Reutzel-Edens S, Ruggiero M, Sastre G, Schmid R, Schmidt J, Schön JC, Spackman P, Tsuzuki S, Woodley SM, Yang S, Zhu Q.

Faraday Discuss. 2018 Oct 26;211(0):133-180. doi: 10.1039/c8fd90030b. No abstract available.

PMID:
30307457
7.

Crystal structure prediction: reflections on present status and challenges.

Oganov AR.

Faraday Discuss. 2018 Oct 26;211(0):643-660. doi: 10.1039/c8fd90033g.

PMID:
30306975
8.

Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion.

Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Bowskill D, Brandenburg JG, Braun DE, Burger V, Cole J, Cruz-Cabeza AJ, Day GM, Deringer VL, Guo R, Hare A, Helfferich J, Hoja J, Iuzzolino L, Jobbins S, Marom N, McKay D, Mitchell JBO, Mohamed S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Piaggi P, Price SL, Reutzel-Edens S, Rietveld I, Ruggiero M, Ryder MR, Sastre G, Schön JC, Taylor C, Tkatchenko A, Tsuzuki S, van den Ende J, Woodley SM, Woollam G, Zhu Q.

Faraday Discuss. 2018 Oct 26;211(0):325-381. doi: 10.1039/C8FD90031K. No abstract available.

PMID:
30302459
9.

Applications of crystal structure prediction - inorganic and network structures: general discussion.

Burger V, Claeyssens F, Davies DW, Day GM, Dyer MS, Hare A, Li Y, Mellot-Draznieks C, Mitchell JBO, Mohamed S, Oganov AR, Price SL, Ruggiero M, Ryder MR, Sastre G, Schön JC, Spackman P, Woodley SM, Zhu Q.

Faraday Discuss. 2018 Oct 26;211(0):613-642. doi: 10.1039/c8fd90034e. No abstract available.

PMID:
30298165
10.

Applications of crystal structure prediction - organic molecular structures: general discussion.

Adjiman CS, Brandenburg JG, Braun DE, Cole J, Collins C, Cooper AI, Cruz-Cabeza AJ, Day GM, Dudek M, Hare A, Iuzzolino L, McKay D, Mitchell JBO, Mohamed S, Neelamraju S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Price SL, Pulido A, Reutzel-Edens S, Rietveld I, Ruggiero MT, Schön JC, Tsuzuki S, van den Ende J, Woollam G, Zhu Q.

Faraday Discuss. 2018 Oct 26;211(0):493-539. doi: 10.1039/c8fd90032a. No abstract available.

PMID:
30285020
11.

Unexpected stable phases of tungsten borides.

Zhao C, Duan Y, Gao J, Liu W, Dong H, Dong H, Zhang D, Oganov AR.

Phys Chem Chem Phys. 2018 Oct 3;20(38):24665-24670. doi: 10.1039/c8cp04222e.

PMID:
30246206
12.

Old puzzle of incommensurate crystal structure of calaverite AuTe2 and predicted stability of novel AuTe compound.

Streltsov SV, Roizen VV, Ushakov AV, Oganov AR, Khomskii DI.

Proc Natl Acad Sci U S A. 2018 Oct 2;115(40):9945-9950. doi: 10.1073/pnas.1802836115. Epub 2018 Sep 19.

13.

Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite.

Feya OD, Wang Q, Lepeshkin SV, Baturin VS, Uspenskii YA, Oganov AR.

Sci Rep. 2018 Aug 9;8(1):11947. doi: 10.1038/s41598-018-29853-1.

14.

2D materials worth their salt.

Oganov AR.

Nat Chem. 2018 Jul;10(7):694-695. doi: 10.1038/s41557-018-0096-6. No abstract available.

PMID:
29930272
15.

New Tungsten Borides, Their Stability and Outstanding Mechanical Properties.

Kvashnin AG, Zakaryan HA, Zhao C, Duan Y, Kvashnina YA, Xie C, Dong H, Oganov AR.

J Phys Chem Lett. 2018 Jun 21;9(12):3470-3477. doi: 10.1021/acs.jpclett.8b01262. Epub 2018 Jun 12.

PMID:
29860838
16.

Grain boundary phases in bcc metals.

Frolov T, Setyawan W, Kurtz RJ, Marian J, Oganov AR, Rudd RE, Zhu Q.

Nanoscale. 2018 May 3;10(17):8253-8268. doi: 10.1039/c8nr00271a.

PMID:
29687111
17.

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure.

Davies DW, Butler KT, Skelton JM, Xie C, Oganov AR, Walsh A.

Chem Sci. 2017 Dec 4;9(4):1022-1030. doi: 10.1039/c7sc03961a. eCollection 2018 Jan 28.

18.

Actinium Hydrides AcH10, AcH12, and AcH16 as High-Temperature Conventional Superconductors.

Semenok DV, Kvashnin AG, Kruglov IA, Oganov AR.

J Phys Chem Lett. 2018 Apr 19;9(8):1920-1926. doi: 10.1021/acs.jpclett.8b00615. Epub 2018 Apr 3.

PMID:
29589444
19.

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.

Shtukenberg AG, Zhu Q, Carter DJ, Vogt L, Hoja J, Schneider E, Song H, Pokroy B, Polishchuk I, Tkatchenko A, Oganov AR, Rohl AL, Tuckerman ME, Kahr B.

Chem Sci. 2017 Jul 1;8(7):4926-4940. doi: 10.1039/c7sc00168a. Epub 2017 May 15.

20.

Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2.

Zakaryan HA, Kvashnin AG, Oganov AR.

Sci Rep. 2017 Sep 4;7(1):10357. doi: 10.1038/s41598-017-10331-z.

21.

Energy-free machine learning force field for aluminum.

Kruglov I, Sergeev O, Yanilkin A, Oganov AR.

Sci Rep. 2017 Aug 17;7(1):8512. doi: 10.1038/s41598-017-08455-3.

22.

Mechanism of the fcc-to-hcp phase transformation in solid Ar.

Li B, Qian G, Oganov AR, Boulfelfel SE, Faller R.

J Chem Phys. 2017 Jun 7;146(21):214502. doi: 10.1063/1.4983167.

PMID:
28595396
23.

Novel magnesium borides and their superconductivity.

Davari Esfahani MM, Zhu Q, Dong H, Oganov AR, Wang S, Rakitin MS, Zhou XF.

Phys Chem Chem Phys. 2017 Jun 7;19(22):14486-14494. doi: 10.1039/c7cp00840f.

PMID:
28534591
24.

A stable compound of helium and sodium at high pressure.

Dong X, Oganov AR, Goncharov AF, Stavrou E, Lobanov S, Saleh G, Qian GR, Zhu Q, Gatti C, Deringer VL, Dronskowski R, Zhou XF, Prakapenka VB, Konôpková Z, Popov IA, Boldyrev AI, Wang HT.

Nat Chem. 2017 May;9(5):440-445. doi: 10.1038/nchem.2716. Epub 2017 Feb 6.

PMID:
28430195
25.

Prediction of thermodynamically stable Li-B compounds at ambient pressure.

Wang DH, Zhou HY, Hu CH, Zhong Y, Oganov AR, Rao GH.

Phys Chem Chem Phys. 2017 Mar 22;19(12):8471-8477. doi: 10.1039/c6cp08900c.

PMID:
28287237
26.

Emergence of novel hydrogen chlorides under high pressure.

Zeng Q, Yu S, Li D, Oganov AR, Frapper G.

Phys Chem Chem Phys. 2017 Mar 22;19(12):8236-8242. doi: 10.1039/c6cp08708f.

PMID:
28275779
27.

Computational Search for Novel Hard Chromium-Based Materials.

Kvashnin AG, Oganov AR, Samtsevich AI, Allahyari Z.

J Phys Chem Lett. 2017 Feb 16;8(4):755-764. doi: 10.1021/acs.jpclett.6b02821. Epub 2017 Jan 31.

PMID:
28103665
28.

Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface.

Lepeshkin S, Baturin V, Tikhonov E, Matsko N, Uspenskii Y, Naumova A, Feya O, Schoonen MA, Oganov AR.

Nanoscale. 2016 Nov 10;8(44):18616-18620.

PMID:
27786331
29.

Novel Stable Compounds in the C-H-O Ternary System at High Pressure.

Saleh G, Oganov AR.

Sci Rep. 2016 Sep 1;6:32486. doi: 10.1038/srep32486.

30.

The impact of electron correlations on the energetics and stability of silicon nanoclusters.

Matsko NL, Tikhonov EV, Baturin VS, Lepeshkin SV, Oganov AR.

J Chem Phys. 2016 Aug 21;145(7):074313. doi: 10.1063/1.4960675.

PMID:
27544111
31.

Prediction of a new ground state of superhard compound B6O at ambient conditions.

Dong H, Oganov AR, Wang Q, Wang SN, Wang Z, Zhang J, Esfahani MM, Zhou XF, Wu F, Zhu Q.

Sci Rep. 2016 Aug 8;6:31288. doi: 10.1038/srep31288.

32.

Report on the sixth blind test of organic crystal structure prediction methods.

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1.

33.

Nanotwinned Boron Suboxide (B6O): New Ground State of B6O.

An Q, Reddy KM, Dong H, Chen MW, Oganov AR, Goddard WA 3rd.

Nano Lett. 2016 Jul 13;16(7):4236-42. doi: 10.1021/acs.nanolett.6b01204. Epub 2016 Jun 8.

PMID:
27253270
34.

Stability of numerous novel potassium chlorides at high pressure.

Zhang W, Oganov AR, Zhu Q, Lobanov SS, Stavrou E, Goncharov AF.

Sci Rep. 2016 May 23;6:26265. doi: 10.1038/srep26265.

35.

Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences.

Qian GR, Niu H, Hu CH, Oganov AR, Zeng Q, Zhou HY.

Sci Rep. 2016 May 19;6:25947. doi: 10.1038/srep25947.

36.

Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study.

Xie C, Oganov AR, Li D, Debela TT, Liu N, Dong D, Zeng Q.

Phys Chem Chem Phys. 2016 Apr 28;18(17):12299-306. doi: 10.1039/c5cp07724a.

PMID:
27088139
37.

The unexpectedly rich reconstructions of rutile TiO2(011)-(2 × 1) surface and the driving forces behind their formation: an ab initio evolutionary study.

Wang Q, Oganov AR, Feya OD, Zhu Q, Ma D.

Phys Chem Chem Phys. 2016 Jul 20;18(29):19549-56. doi: 10.1039/c6cp01203e.

PMID:
27086932
38.

Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN-Nb2O5 System.

Woerner WR, Qian GR, Oganov AR, Stephens PW, Dharmagunawardhane HA, Sinclair A, Parise JB.

Inorg Chem. 2016 Apr 4;55(7):3384-92. doi: 10.1021/acs.inorgchem.5b02791. Epub 2016 Mar 22.

PMID:
27002597
39.

Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".

Zhu Q, Shtukenberg AG, Carter DJ, Yu TQ, Yang J, Chen M, Raiteri P, Oganov AR, Pokroy B, Polishchuk I, Bygrave PJ, Day GM, Rohl AL, Tuckerman ME, Kahr B.

J Am Chem Soc. 2016 Apr 13;138(14):4881-9. doi: 10.1021/jacs.6b01120. Epub 2016 Apr 5.

PMID:
26986837
40.

Superconductivity of novel tin hydrides (Sn(n)H(m)) under pressure.

Mahdi Davari Esfahani M, Wang Z, Oganov AR, Dong H, Zhu Q, Wang S, Rakitin MS, Zhou XF.

Sci Rep. 2016 Mar 11;6:22873. doi: 10.1038/srep22873.

41.

Alkali subhalides: high-pressure stability and interplay between metallic and ionic bonds.

Saleh G, Oganov AR.

Phys Chem Chem Phys. 2016 Jan 28;18(4):2840-9. doi: 10.1039/c5cp06026e.

PMID:
26728327
42.

Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures.

Niu H, Oganov AR, Chen XQ, Li D.

Sci Rep. 2015 Dec 22;5:18347. doi: 10.1038/srep18347.

43.

Novel superhard B-C-O phases predicted from first principles.

Wang S, Oganov AR, Qian G, Zhu Q, Dong H, Dong X, Davari Esfahani MM.

Phys Chem Chem Phys. 2016 Jan 21;18(3):1859-63. doi: 10.1039/c5cp05367f. Epub 2015 Dec 21.

PMID:
26686242
44.

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs.

Mannix AJ, Zhou XF, Kiraly B, Wood JD, Alducin D, Myers BD, Liu X, Fisher BL, Santiago U, Guest JR, Yacaman MJ, Ponce A, Oganov AR, Hersam MC, Guisinger NP.

Science. 2015 Dec 18;350(6267):1513-6. doi: 10.1126/science.aad1080.

45.

Antiferromagnetic Stabilization in the Ti8O12 Cluster.

Yu X, Oganov AR, Popov IA, Qian G, Boldyrev AI.

Angew Chem Int Ed Engl. 2016 Jan 26;55(5):1699-703. doi: 10.1002/anie.201508439. Epub 2015 Dec 15.

PMID:
26668109
46.

Pressure-driven formation and stabilization of superconductive chromium hydrides.

Yu S, Jia X, Frapper G, Li D, Oganov AR, Zeng Q, Zhang L.

Sci Rep. 2015 Dec 2;5:17764. doi: 10.1038/srep17764.

47.

Rational design of inorganic dielectric materials with expected permittivity.

Xie C, Oganov AR, Dong D, Liu N, Li D, Debela TT.

Sci Rep. 2015 Nov 30;5:16769. doi: 10.1038/srep16769.

48.

Nitrogen oxides under pressure: stability, ionization, polymerization, and superconductivity.

Li D, Oganov AR, Dong X, Zhou XF, Zhu Q, Qian G, Dong H.

Sci Rep. 2015 Nov 17;5:16311. doi: 10.1038/srep16311.

49.

A novel phase of beryllium fluoride at high pressure.

Rakitin MS, Oganov AR, Niu H, Esfahani MM, Zhou XF, Qian GR, Solozhenko VL.

Phys Chem Chem Phys. 2015 Oct 21;17(39):26283-8. doi: 10.1039/c5cp04010h. Epub 2015 Sep 21.

PMID:
26388165
50.

Novel lithium-nitrogen compounds at ambient and high pressures.

Shen Y, Oganov AR, Qian G, Zhang J, Dong H, Zhu Q, Zhou Z.

Sci Rep. 2015 Sep 16;5:14204. doi: 10.1038/srep14204.

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