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Items: 17

1.

The limited predictive power of the Pauling rules.

George J, Waroquiers D, Di Stefano D, Petretto G, Rignanese GM, Hautier G.

Angew Chem Int Ed Engl. 2020 Feb 17. doi: 10.1002/anie.202000829. [Epub ahead of print]

PMID:
32065708
2.

Sr3CrN3: A New Electride with a Partially Filled d-Shell Transition Metal.

Chanhom P, Fritz KE, Burton LA, Kloppenburg J, Filinchuk Y, Senyshyn A, Wang M, Feng Z, Insin N, Suntivich J, Hautier G.

J Am Chem Soc. 2019 Jul 10;141(27):10595-10598. doi: 10.1021/jacs.9b03472. Epub 2019 Jun 28.

PMID:
31251610
3.

Measurements of Oxygen Electroadsorption Energies and Oxygen Evolution Reaction on RuO2(110): A Discussion of the Sabatier Principle and Its Role in Electrocatalysis.

Kuo DY, Paik H, Kloppenburg J, Faeth B, Shen KM, Schlom DG, Hautier G, Suntivich J.

J Am Chem Soc. 2018 Dec 19;140(50):17597-17605. doi: 10.1021/jacs.8b09657. Epub 2018 Dec 10.

PMID:
30463402
4.

High-throughput density-functional perturbation theory phonons for inorganic materials.

Petretto G, Dwaraknath S, P C Miranda H, Winston D, Giantomassi M, van Setten MJ, Gonze X, Persson KA, Hautier G, Rignanese GM.

Sci Data. 2018 May 1;5:180065. doi: 10.1038/sdata.2018.65.

5.

Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites.

Miglio A, Heinrich CP, Tremel W, Hautier G, Zeier WG.

Adv Sci (Weinh). 2017 May 22;4(9):1700080. doi: 10.1002/advs.201700080. eCollection 2017 Sep.

6.

An ab initio electronic transport database for inorganic materials.

Ricci F, Chen W, Aydemir U, Snyder GJ, Rignanese GM, Jain A, Hautier G.

Sci Data. 2017 Jul 4;4:170085. doi: 10.1038/sdata.2017.85.

7.

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions.

Faghaninia A, Yu G, Aydemir U, Wood M, Chen W, Rignanese GM, Snyder GJ, Hautier G, Jain A.

Phys Chem Chem Phys. 2017 Mar 1;19(9):6743-6756. doi: 10.1039/c7cp00437k.

8.

Influence of Surface Adsorption on the Oxygen Evolution Reaction on IrO2(110).

Kuo DY, Kawasaki JK, Nelson JN, Kloppenburg J, Hautier G, Shen KM, Schlom DG, Suntivich J.

J Am Chem Soc. 2017 Mar 8;139(9):3473-3479. doi: 10.1021/jacs.6b11932. Epub 2017 Feb 21.

PMID:
28181433
9.

The thermodynamic scale of inorganic crystalline metastability.

Sun W, Dacek ST, Ong SP, Hautier G, Jain A, Richards WD, Gamst AC, Persson KA, Ceder G.

Sci Adv. 2016 Nov 18;2(11):e1600225. doi: 10.1126/sciadv.1600225. eCollection 2016 Nov.

10.

Thinking Like a Chemist: Intuition in Thermoelectric Materials.

Zeier WG, Zevalkink A, Gibbs ZM, Hautier G, Kanatzidis MG, Snyder GJ.

Angew Chem Int Ed Engl. 2016 Jun 6;55(24):6826-41. doi: 10.1002/anie.201508381. Epub 2016 Apr 25. Review.

PMID:
27111867
11.

Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states.

Bilc DI, Hautier G, Waroquiers D, Rignanese GM, Ghosez P.

Phys Rev Lett. 2015 Apr 3;114(13):136601. Epub 2015 Mar 31.

PMID:
25884131
12.

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study.

Jain A, Hautier G, Ong SP, Dacek S, Ceder G.

Phys Chem Chem Phys. 2015 Feb 28;17(8):5942-53. doi: 10.1039/c5cp00250h.

PMID:
25636088
13.

Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries.

Lee J, Urban A, Li X, Su D, Hautier G, Ceder G.

Science. 2014 Jan 31;343(6170):519-22. doi: 10.1126/science.1246432. Epub 2014 Jan 9.

PMID:
24407480
14.

Data mining approaches to high-throughput crystal structure and compound prediction.

Hautier G.

Top Curr Chem. 2014;345:139-79. doi: 10.1007/128_2013_486.

PMID:
24287952
15.

Identification and design principles of low hole effective mass p-type transparent conducting oxides.

Hautier G, Miglio A, Ceder G, Rignanese GM, Gonze X.

Nat Commun. 2013;4:2292. doi: 10.1038/ncomms3292.

16.

Synthesis, computed stability, and crystal structure of a new family of inorganic compounds: carbonophosphates.

Chen H, Hautier G, Ceder G.

J Am Chem Soc. 2012 Dec 5;134(48):19619-27. doi: 10.1021/ja3040834. Epub 2012 Nov 20.

PMID:
23083488
17.

Data mined ionic substitutions for the discovery of new compounds.

Hautier G, Fischer C, Ehrlacher V, Jain A, Ceder G.

Inorg Chem. 2011 Jan 17;50(2):656-63. doi: 10.1021/ic102031h. Epub 2010 Dec 13.

PMID:
21142147

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