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Items: 37

1.

AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals.

Hicks D, Oses C, Gossett E, Gomez G, Taylor RH, Toher C, Mehl MJ, Levy O, Curtarolo S.

Acta Crystallogr A Found Adv. 2018 May 1;74(Pt 3):184-203. doi: 10.1107/S2053273318003066. Epub 2018 May 3.

PMID:
29724965
2.

The Structure and Composition Statistics of 6A Binary and Ternary Crystalline Materials.

Hever A, Oses C, Curtarolo S, Levy O, Natan A.

Inorg Chem. 2018 Jan 16;57(2):653-667. doi: 10.1021/acs.inorgchem.7b02462. Epub 2017 Dec 22.

PMID:
29272112
3.

Improved electronic structure and magnetic exchange interactions in transition metal oxides.

Gopal P, De Gennaro R, Gusmao MSDS, Al Rahal Al Orabi R, Wang H, Curtarolo S, Fornari M, Buongiorno Nardelli M.

J Phys Condens Matter. 2017 Nov 8;29(44):444003. doi: 10.1088/1361-648X/aa8643.

PMID:
28809161
4.

Universal fragment descriptors for predicting properties of inorganic crystals.

Isayev O, Oses C, Toher C, Gossett E, Curtarolo S, Tropsha A.

Nat Commun. 2017 Jun 5;8:15679. doi: 10.1038/ncomms15679.

5.

Accelerated discovery of new magnets in the Heusler alloy family.

Sanvito S, Oses C, Xue J, Tiwari A, Zic M, Archer T, Tozman P, Venkatesan M, Coey M, Curtarolo S.

Sci Adv. 2017 Apr 14;3(4):e1602241. doi: 10.1126/sciadv.1602241. eCollection 2017 Apr.

6.

All The Catalytic Active Sites of MoS2 for Hydrogen Evolution.

Li G, Zhang D, Qiao Q, Yu Y, Peterson D, Zafar A, Kumar R, Curtarolo S, Hunte F, Shannon S, Zhu Y, Yang W, Cao L.

J Am Chem Soc. 2016 Dec 28;138(51):16632-16638. doi: 10.1021/jacs.6b05940. Epub 2016 Dec 15.

PMID:
27977198
7.

Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases.

Perim E, Lee D, Liu Y, Toher C, Gong P, Li Y, Simmons WN, Levy O, Vlassak JJ, Schroers J, Curtarolo S.

Nat Commun. 2016 Aug 2;7:12315. doi: 10.1038/ncomms12315.

8.

First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides.

Usanmaz D, Nath P, Plata JJ, Hart GL, Takeuchi I, Nardelli MB, Fornari M, Curtarolo S.

Phys Chem Chem Phys. 2016 Feb 14;18(6):5005-11. doi: 10.1039/c5cp06891f.

PMID:
26811862
9.

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites.

Tang Y, Gibbs ZM, Agapito LA, Li G, Kim HS, Nardelli MB, Curtarolo S, Snyder GJ.

Nat Mater. 2015 Dec;14(12):1223-8. doi: 10.1038/nmat4430. Epub 2015 Oct 5.

PMID:
26436339
10.

Entropy-stabilized oxides.

Rost CM, Sachet E, Borman T, Moballegh A, Dickey EC, Hou D, Jones JL, Curtarolo S, Maria JP.

Nat Commun. 2015 Sep 29;6:8485. doi: 10.1038/ncomms9485.

11.

Charting the complete elastic properties of inorganic crystalline compounds.

de Jong M, Chen W, Angsten T, Jain A, Notestine R, Gamst A, Sluiter M, Krishna Ande C, van der Zwaag S, Plata JJ, Toher C, Curtarolo S, Ceder G, Persson KA, Asta M.

Sci Data. 2015 Mar 17;2:150009. doi: 10.1038/sdata.2015.9. eCollection 2015.

12.

Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics.

Sachet E, Shelton CT, Harris JS, Gaddy BE, Irving DL, Curtarolo S, Donovan BF, Hopkins PE, Sharma PA, Sharma AL, Ihlefeld J, Franzen S, Maria JP.

Nat Mater. 2015 Apr;14(4):414-20. doi: 10.1038/nmat4203. Epub 2015 Feb 16.

PMID:
25686264
13.

Pressure effects on the electronic structure and superconducting critical temperature of Li2B2.

Martínez-Guerra E, Ortíz-Chi F, Curtarolo S, de Coss R.

J Phys Condens Matter. 2014 Mar 19;26(11):115701. doi: 10.1088/0953-8984/26/11/115701. Epub 2014 Mar 3.

PMID:
24589928
14.

Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the pseudo-ten-fold quasicrystalline approximant Al₁₃Co₄(100) surface.

Petucci J, Karimi M, Huang YT, Curtarolo S, Diehl RD.

J Phys Condens Matter. 2014 Mar 5;26(9):095003. doi: 10.1088/0953-8984/26/9/095003. Epub 2014 Feb 12.

PMID:
24521558
15.

The high-throughput highway to computational materials design.

Curtarolo S, Hart GL, Nardelli MB, Mingo N, Sanvito S, Levy O.

Nat Mater. 2013 Mar;12(3):191-201. doi: 10.1038/nmat3568.

PMID:
23422720
16.

An apparatus for studying scintillator properties at high isostatic pressures.

Gaumé RM, Lam S, Gascón M, Setyawan W, Curtarolo S, Feigelson RS.

Rev Sci Instrum. 2013 Jan;84(1):015109. doi: 10.1063/1.4773563.

PMID:
23387697
17.

Revealing the impact of catalyst phase transition on carbon nanotube growth by in situ Raman spectroscopy.

Rao R, Pierce N, Liptak D, Hooper D, Sargent G, Semiatin SL, Curtarolo S, Harutyunyan AR, Maruyama B.

ACS Nano. 2013 Feb 26;7(2):1100-7. doi: 10.1021/nn304064u. Epub 2013 Jan 30.

PMID:
23343776
18.

Prediction and hydrogen acceleration of ordering in iron-vanadium alloys.

Bloch J, Levy O, Pejova B, Jacob J, Curtarolo S, Hjörvarsson B.

Phys Rev Lett. 2012 May 25;108(21):215503. Epub 2012 May 25.

PMID:
23003279
19.

A search model for topological insulators with high-throughput robustness descriptors.

Yang K, Setyawan W, Wang S, Buongiorno Nardelli M, Curtarolo S.

Nat Mater. 2012 May 13;11(7):614-9. doi: 10.1038/nmat3332.

PMID:
22581314
20.

High-throughput combinatorial database of electronic band structures for inorganic scintillator materials.

Setyawan W, Gaume RM, Lam S, Feigelson RS, Curtarolo S.

ACS Comb Sci. 2011 Jul 11;13(4):382-90. doi: 10.1021/co200012w. Epub 2011 Jun 16.

PMID:
21644557
21.

Decoupling local disorder and optical effects in infrared spectra: differentiating between calcites with different origins.

Poduska KM, Regev L, Boaretto E, Addadi L, Weiner S, Kronik L, Curtarolo S.

Adv Mater. 2011 Jan 25;23(4):550-4. doi: 10.1002/adma.201003890. Epub 2010 Nov 22. No abstract available.

PMID:
21254262
22.

Ab initio insights on the shapes of platinum nanocatalysts.

Chepulskii RV, Curtarolo S.

ACS Nano. 2011 Jan 25;5(1):247-54. doi: 10.1021/nn102570c. Epub 2010 Dec 20.

PMID:
21171575
23.

Ordered structures in rhenium binary alloys from first-principles calculations.

Levy O, Jahnátek M, Chepulskii RV, Hart GL, Curtarolo S.

J Am Chem Soc. 2011 Jan 12;133(1):158-63. doi: 10.1021/ja1091672. Epub 2010 Dec 10.

PMID:
21142072
24.

Viscous state effect on the activity of Fe nanocatalysts.

Cervantes-Sodi F, McNicholas TP, Simmons JG, Liu J, Csányi G, Ferrari AC, Curtarolo S.

ACS Nano. 2010 Nov 23;4(11):6950-6. doi: 10.1021/nn101883s. Epub 2010 Oct 21.

PMID:
20964288
25.

Predictions of the Pt(8)Ti phase in unexpected systems.

Taylor RH, Curtarolo S, Hart GL.

J Am Chem Soc. 2010 May 19;132(19):6851-4. doi: 10.1021/ja101890k.

PMID:
20420383
26.

Uncovering compounds by synergy of cluster expansion and high-throughput methods.

Levy O, Hart GL, Curtarolo S.

J Am Chem Soc. 2010 Apr 7;132(13):4830-3. doi: 10.1021/ja9105623.

PMID:
20218599
27.

The new face of rhodium alloys: revealing ordered structures from first principles.

Levy O, Chepulskii RV, Hart GL, Curtarolo S.

J Am Chem Soc. 2010 Jan 20;132(2):833-7. doi: 10.1021/ja908879y.

PMID:
20030385
28.

Surface geometry of C(60) on Ag(111).

Li HI, Pussi K, Hanna KJ, Wang LL, Johnson DD, Cheng HP, Shin H, Curtarolo S, Moritz W, Smerdon JA, McGrath R, Diehl RD.

Phys Rev Lett. 2009 Jul 31;103(5):056101. Epub 2009 Jul 27.

PMID:
19792515
29.

Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces.

Setyawan W, Diehl RD, Curtarolo S.

Phys Rev Lett. 2009 Feb 6;102(5):055501. Epub 2009 Feb 3.

PMID:
19257517
30.

Thermopower of molecular junctions: an ab initio study.

Ke SH, Yang W, Curtarolo S, Baranger HU.

Nano Lett. 2009 Mar;9(3):1011-4. doi: 10.1021/nl8031229.

PMID:
19203208
31.

Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth.

Duan H, Rosén A, Harutyunyan A, Curtarolo S, Bolton K.

J Nanosci Nanotechnol. 2008 Nov;8(11):6170-7.

PMID:
19198360
32.

Reduced carbon solubility in Fe nanoclusters and implications for the growth of single-walled carbon nanotubes.

Harutyunyan AR, Awasthi N, Jiang A, Setyawan W, Mora E, Tokune T, Bolton K, Curtarolo S.

Phys Rev Lett. 2008 May 16;100(19):195502. Epub 2008 May 14.

PMID:
18518458
33.

Evolution of topological order in Xe films on a quasicrystal surface.

Curtarolo S, Setyawan W, Ferralis N, Diehl RD, Cole MW.

Phys Rev Lett. 2005 Sep 23;95(13):136104. Epub 2005 Sep 21.

PMID:
16197154
34.

Predicting crystal structures with data mining of quantum calculations.

Curtarolo S, Morgan D, Persson K, Rodgers J, Ceder G.

Phys Rev Lett. 2003 Sep 26;91(13):135503. Epub 2003 Sep 24.

PMID:
14525315
35.

Dynamics of an inhomogeneously coarse grained multiscale system.

Curtarolo S, Ceder G.

Phys Rev Lett. 2002 Jun 24;88(25 Pt 1):255504. Epub 2002 Jun 10.

PMID:
12097096
36.

Evidence concerning drying behavior of Ne near a Cs surface.

Ancilotto F, Curtarolo S, Toigo F, Cole MW.

Phys Rev Lett. 2001 Nov 12;87(20):206103. Epub 2001 Oct 26.

PMID:
11690490
37.

Threshold criterion for wetting at the triple point

Curtarolo S, Stan G, Bojan MJ, Cole MW, Steele WA.

Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 2000 Feb;61(2):1670-5.

PMID:
11046451

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