Geoffroy Hautier - Publications

2011- Physics Université Catholique de Louvain (Belgium) 
high-throughput computing, computational materials design, battery, transparent conducting oxides

26 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Waroquiers D, George J, Horton M, Schenk S, Persson KA, Rignanese GM, Gonze X, Hautier G. ChemEnv: a fast and robust coordination environment identification tool. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 76: 683-695. PMID 32831287 DOI: 10.1107/S2052520620007994  0.4
2018 Petretto G, Dwaraknath S, P C Miranda H, Winston D, Giantomassi M, van Setten MJ, Gonze X, Persson KA, Hautier G, Rignanese GM. High-throughput density-functional perturbation theory phonons for inorganic materials. Scientific Data. 5: 180065. PMID 29714723 DOI: 10.1038/sdata.2018.65  0.4
2017 Ricci F, Chen W, Aydemir U, Snyder GJ, Rignanese GM, Jain A, Hautier G. An ab initio electronic transport database for inorganic materials. Scientific Data. 4: 170085. PMID 28675382 DOI: 10.1038/sdata.2017.85  0.76
2017 Faghaninia A, Yu G, Aydemir U, Wood M, Chen W, Rignanese GM, Snyder GJ, Hautier G, Jain A. A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions. Physical Chemistry Chemical Physics : Pccp. PMID 28211934 DOI: 10.1039/c7cp00437k  0.76
2016 Sun W, Dacek ST, Ong SP, Hautier G, Jain A, Richards WD, Gamst AC, Persson KA, Ceder G. The thermodynamic scale of inorganic crystalline metastability. Science Advances. 2: e1600225. PMID 28138514 DOI: 10.1126/sciadv.1600225  0.76
2016 Ha VA, Waroquiers D, Rignanese GM, Hautier G. Influence of the "second gap" on the transparency of transparent conducting oxides: An ab initio study Applied Physics Letters. 108. DOI: 10.1063/1.4950803  0.76
2016 Chen W, Pöhls JH, Hautier G, Broberg D, Bajaj S, Aydemir U, Gibbs ZM, Zhu H, Asta M, Snyder GJ, Meredig B, White MA, Persson K, Jain A. Understanding thermoelectric properties from high-throughput calculations: Trends, insights, and comparisons with experiment Journal of Materials Chemistry C. 4: 4414-4426. DOI: 10.1039/c5tc04339e  0.76
2015 Jain A, Hautier G, Ong SP, Dacek S, Ceder G. Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study. Physical Chemistry Chemical Physics : Pccp. 17: 5942-53. PMID 25636088 DOI: 10.1039/c5cp00250h  0.76
2014 Lee J, Urban A, Li X, Su D, Hautier G, Ceder G. Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries. Science (New York, N.Y.). 343: 519-22. PMID 24407480 DOI: 10.1126/science.1246432  0.76
2014 Armiento R, Kozinsky B, Hautier G, Fornari M, Ceder G. High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.134103  0.76
2013 Hautier G, Miglio A, Ceder G, Rignanese GM, Gonze X. Identification and design principles of low hole effective mass p-type transparent conducting oxides. Nature Communications. 4: 2292. PMID 23939205 DOI: 10.1038/ncomms3292  0.76
2013 Ma X, Hautier G, Jain A, Doe R, Ceder G. Improved capacity retention for LiVO2 by Cr substitution Journal of the Electrochemical Society. 160: A279-A284. DOI: 10.1149/2.046302jes  0.76
2013 Jain A, Ong SP, Hautier G, Chen W, Richards WD, Dacek S, Cholia S, Gunter D, Skinner D, Ceder G, Persson KA. Commentary: The materials project: A materials genome approach to accelerating materials innovation Apl Materials. 1. DOI: 10.1063/1.4812323  0.76
2013 Chen H, Hao Q, Zivkovic O, Hautier G, Du LS, Tang Y, Hu YY, Ma X, Grey CP, Ceder G. Sidorenkite (Na3MnPO4CO3): A new intercalation cathode material for Na-ion batteries Chemistry of Materials. 25: 2777-2786. DOI: 10.1021/cm400805q  0.76
2013 Hautier G, Jain A, Mueller T, Moore C, Ong SP, Ceder G. Designing multielectron lithium-ion phosphate cathodes by mixing transition Metals Chemistry of Materials. 25: 2064-2074. DOI: 10.1021/cm400199j  0.76
2012 Chen H, Hautier G, Ceder G. Synthesis, computed stability, and crystal structure of a new family of inorganic compounds: carbonophosphates. Journal of the American Chemical Society. 134: 19619-27. PMID 23083488 DOI: 10.1021/ja3040834  0.76
2012 Jain A, Hautier G, Moore C, Kang B, Lee J, Chen H, Twu N, Ceder G. A computational investigation of Li 9M 3(P 2O 7) 3(PO 4) 2 (M V, Mo) as cathodes for Li ion batteries Journal of the Electrochemical Society. 159: A622-A633. DOI: 10.1149/2.080205jes  0.76
2012 Chen H, Hautier G, Jain A, Moore C, Kang B, Doe R, Wu L, Zhu Y, Tang Y, Ceder G. Carbonophosphates: A new family of cathode materials for Li-ion batteries identified computationally Chemistry of Materials. 24: 2009-2016. DOI: 10.1021/cm203243x  0.76
2011 Hautier G, Fischer C, Ehrlacher V, Jain A, Ceder G. Data mined ionic substitutions for the discovery of new compounds. Inorganic Chemistry. 50: 656-63. PMID 21142147 DOI: 10.1021/ic102031h  0.76
2011 Kim JC, Moore CJ, Kang B, Hautier G, Jain A, Ceder G. Synthesis and electrochemical properties of monoclinic LiMnBO3 as a Li intercalation material Journal of the Electrochemical Society. 158: A309-A315. DOI: 10.1149/1.3536532  0.76
2011 Hautier G, Jain A, Chen H, Moore C, Ong SP, Ceder G. Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations Journal of Materials Chemistry. 21: 17147-17153. DOI: 10.1039/c1jm12216a  0.76
2011 Hautier G, Fischer C, Ehrlacher V, Jain A, Ceder G. Data mined ionic substitutions for the discovery of new compounds Inorganic Chemistry. 50: 656-663. DOI: 10.1021/ic102031h  0.76
2011 Mueller T, Hautier G, Jain A, Ceder G. Evaluation of tavorite-structured cathode materials for lithium-ion batteries using high-throughput computing Chemistry of Materials. 23: 3854-3862. DOI: 10.1021/cm200753g  0.76
2011 Zhou H, Upreti S, Chernova NA, Hautier G, Ceder G, Whittingham MS. Iron and manganese pyrophosphates as cathodes for lithium-ion batteries Chemistry of Materials. 23: 293-300. DOI: 10.1021/cm102922q  0.76
2010 Hautier G, Fischer CC, Jain A, Mueller T, Ceder G. Finding natures missing ternary oxide compounds using machine learning and density functional theory Chemistry of Materials. 22: 3762-3767. DOI: 10.1021/cm100795d  0.76
2010 Ong SP, Jain A, Hautier G, Kang B, Ceder G. Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations Electrochemistry Communications. 12: 427-430. DOI: 10.1016/j.elecom.2010.01.010  0.76
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