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Geoffroy Hautier - Publications

Affiliations: 
2011- Physics Université Catholique de Louvain (Belgium) 
Area:
high-throughput computing, computational materials design, battery, transparent conducting oxides
Website:
https://perso.uclouvain.be/geoffroy.hautier/
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85 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
2022 George J, Petretto G, Naik A, Esters M, Jackson AJ, Nelson R, Dronskowski R, Rignanese GM, Hautier G. Automated Bonding Analysis with Crystal Orbital Hamilton Populations. Chempluschem. e202200246. PMID 35946984 DOI: 10.1002/cplu.202200246  0.623
2022 George J, Petretto G, Naik A, Esters M, Jackson AJ, Nelson R, Dronskowski R, Rignanese GM, Hautier G. Automated Bonding Analysis with Crystal Orbital Hamilton Populations. Chempluschem. e202200123. PMID 35762686 DOI: 10.1002/cplu.202200123  0.626
2021 Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, Fekete Á, Gopakumar A, Gražulis S, Merkys A, Mohamed F, Oses C, Pizzi G, Rignanese GM, Scheidgen M, ... ... Hautier G, et al. OPTIMADE, an API for exchanging materials data. Scientific Data. 8: 217. PMID 34385453 DOI: 10.1038/s41597-021-00974-z  0.553
2021 Markov M, Alaerts L, Miranda HPC, Petretto G, Chen W, George J, Bousquet E, Ghosez P, Rignanese GM, Hautier G. Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33893238 DOI: 10.1073/pnas.2026020118  0.561
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  0.594
2020 George J, Hautier G, Bartók AP, Csányi G, Deringer VL. Combining phonon accuracy with high transferability in Gaussian approximation potential models. The Journal of Chemical Physics. 153: 044104. PMID 32752705 DOI: 10.1063/5.0013826  0.606
2020 Nelson R, Ertural C, George J, Deringer VL, Hautier G, Dronskowski R. LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory. Journal of Computational Chemistry. PMID 32531113 DOI: 10.1002/Jcc.26353  0.654
2020 Romero AH, Allan DC, Amadon B, Antonius G, Applencourt T, Baguet L, Bieder J, Bottin F, Bouchet J, Bousquet E, Bruneval F, Brunin G, Caliste D, Côté M, Denier J, ... ... Hautier G, et al. ABINIT: Overview and focus on selected capabilities. The Journal of Chemical Physics. 152: 124102. PMID 32241118 DOI: 10.1063/1.5144261  0.363
2020 George J, Waroquiers D, Di Stefano D, Petretto G, Rignanese GM, Hautier G. The limited predictive power of the Pauling rules. Angewandte Chemie (International Ed. in English). PMID 32065708 DOI: 10.1002/Anie.202000829  0.587
2020 Ha V, Karasulu B, Maezono R, Brunin G, Varley JB, Rignanese G, Monserrat B, Hautier G. Boron phosphide as a p -type transparent conductor: Optical absorption and transport through electron-phonon coupling Physical Review Materials. 4: 65401. DOI: 10.1103/Physrevmaterials.4.065401  0.337
2020 Ricci F, Dunn A, Jain A, Rignanese G, Hautier G. Gapped metals as thermoelectric materials revealed by high-throughput screening. Journal of Materials Chemistry. 8: 17579-17594. DOI: 10.1039/D0Ta05197G  0.379
2020 Gonze X, Amadon B, Antonius G, Arnardi F, Baguet L, Beuken J, Bieder J, Bottin F, Bouchet J, Bousquet E, Brouwer N, Bruneval F, Brunin G, Cavignac T, Charraud J, ... ... Hautier G, et al. The Abinitproject: Impact, environment and recent developments Computer Physics Communications. 248: 107042. DOI: 10.1016/J.Cpc.2019.107042  0.382
2019 Chanhom P, Fritz KE, Burton LA, Kloppenburg J, Filinchuk Y, Senyshyn A, Wang M, Feng Z, Insin N, Suntivich J, Hautier G. SrCrN: A New Electride with a Partially Filled d-Shell Transition Metal. Journal of the American Chemical Society. PMID 31251610 DOI: 10.1021/Jacs.9B03472  0.309
2019 George J, Waroquiers D, Stefano DD, Rignanese G, Hautier G. Reassessing Pauling's rules Acta Crystallographica Section A. 75. DOI: 10.1107/S2053273319093471  0.514
2019 Naccarato F, Ricci F, Suntivich J, Hautier G, Wirtz L, Rignanese G. Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study Physical Review Materials. 3: 44602. DOI: 10.1103/Physrevmaterials.3.044602  0.359
2019 Ha V, Yu G, Ricci F, Dahliah D, van Setten MJ, Giantomassi M, Rignanese G, Hautier G. Computationally driven high-throughput identification of CaTe and Li3Sb as promising candidates for high-mobility p -type transparent conducting materials Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.034601  0.346
2019 Chen W, George J, Varley JB, Rignanese G, Hautier G. High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics Npj Computational Materials. 5. DOI: 10.1038/s41524-019-0208-x  0.531
2019 Ma Z, Jaworski A, George J, Rokicinska A, Thersleff T, Budnyak TM, Hautier G, Pell AJ, Dronskowski R, Kuśtrowski P, Slabon A. Exploring the Origins of Improved Photocurrent by Acidic Treatment for Quaternary Tantalum-Based Oxynitride Photoanodes on the Example of CaTaO2N The Journal of Physical Chemistry C. 124: 152-160. DOI: 10.1021/Acs.Jpcc.9B09838  0.648
2019 Hautier G. Finding the needle in the haystack: Materials discovery and design through computational ab initio high-throughput screening Computational Materials Science. 163: 108-116. DOI: 10.1016/J.Commatsci.2019.02.040  0.421
2019 Di Stefano D, Miglio A, Robeyns K, Filinchuk Y, Lechartier M, Senyshyn A, Ishida H, Spannenberger S, Prutsch D, Lunghammer S, Rettenwander D, Wilkening M, Roling B, Kato Y, Hautier G. Superionic Diffusion through Frustrated Energy Landscape Chem. 5: 2450-2460. DOI: 10.1016/J.Chempr.2019.07.001  0.347
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  0.398
2018 Burton LA, Ricci F, Chen W, Rignanese G, Hautier G. High-Throughput Identification of Electrides from All Known Inorganic Materials Chemistry of Materials. 30: 7521-7526. DOI: 10.1021/Acs.Chemmater.8B02526  0.425
2018 Tumanova N, Tumanov N, Robeyns K, Fischer F, Fusaro L, Morelle F, Ban V, Hautier G, Filinchuk Y, Wouters J, Leyssens T, Emmerling F. Opening Pandora’s Box: Chirality, Polymorphism, and Stoichiometric Diversity in Flurbiprofen/Proline Cocrystals Crystal Growth & Design. 18: 954-961. DOI: 10.1021/Acs.Cgd.7B01436  0.321
2018 Peng W, Petretto G, Rignanese G, Hautier G, Zevalkink A. An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure Joule. 2: 1879-1893. DOI: 10.1016/J.Joule.2018.06.014  0.353
2018 Broberg D, Medasani B, Zimmermann NE, Yu G, Canning A, Haranczyk M, Asta M, Hautier G. PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators Computer Physics Communications. 226: 165-179. DOI: 10.1016/J.Cpc.2018.01.004  0.38
2018 Petretto G, Gonze X, Hautier G, Rignanese G. Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective Computational Materials Science. 144: 331-337. DOI: 10.1016/J.Commatsci.2017.12.040  0.433
2018 Dardenne N, Hautier G, Gohy J, Charlier J, Rignanese G. Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries Computational Materials Science. 143: 27-31. DOI: 10.1016/J.Commatsci.2017.10.038  0.355
2017 Miglio A, Heinrich CP, Tremel W, Hautier G, Zeier WG. Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 4: 1700080. PMID 28932668 DOI: 10.1002/Advs.201700080  0.307
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  0.387
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  0.42
2017 van Setten MJ, Giantomassi M, Gonze X, Rignanese G, Hautier G. Automation methodologies and large-scale validation for GW : Towards high-throughput GW calculations Physical Review B. 96. DOI: 10.1103/Physrevb.96.155207  0.425
2017 Pöhls J, Faghaninia A, Petretto G, Aydemir U, Ricci F, Li G, Wood M, Ohno S, Hautier G, Snyder GJ, Rignanese G, Jain A, White MA. Metal phosphides as potential thermoelectric materials Journal of Materials Chemistry C. 5: 12441-12456. DOI: 10.1039/C7Tc03948D  0.346
2017 Gibbs ZM, Ricci F, Li G, Zhu H, Persson K, Ceder G, Hautier G, Jain A, Snyder GJ. Effective mass and Fermi surface complexity factor from ab initio band structure calculations Npj Computational Materials. 3. DOI: 10.1038/s41524-017-0013-3  0.381
2017 Filip MR, Liu X, Miglio A, Hautier G, Giustino F. Phase Diagrams and Stability of Lead-Free Halide Double Perovskites Cs2BB′X6: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I The Journal of Physical Chemistry C. 122: 158-170. DOI: 10.1021/Acs.Jpcc.7B10370  0.322
2017 Waroquiers D, Gonze X, Rignanese G, Welker-Nieuwoudt C, Rosowski F, Göbel M, Schenk S, Degelmann P, André R, Glaum R, Hautier G. Statistical Analysis of Coordination Environments in Oxides Chemistry of Materials. 29: 8346-8360. DOI: 10.1021/Acs.Chemmater.7B02766  0.38
2017 Varley JB, Miglio A, Ha V, Setten MJv, Rignanese G, Hautier G. High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide Chemistry of Materials. 29: 2568-2573. DOI: 10.1021/Acs.Chemmater.6B04663  0.374
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  0.691
2016 Zeier WG, Zevalkink A, Gibbs ZM, Hautier G, Kanatzidis MG, Snyder GJ. Thinking Like a Chemist: Intuition in Thermoelectric Materials. Angewandte Chemie (International Ed. in English). PMID 27111867 DOI: 10.1002/Anie.201508381  0.371
2016 Jain A, Hautier G, Ong SP, Persson K. New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships Journal of Materials Research. 31: 977-994. DOI: 10.1557/Jmr.2016.80  0.627
2016 Petousis I, Chen W, Hautier G, Graf T, Schladt TD, Persson KA, Prinz FB. Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.115151  0.387
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  0.326
2016 Zhu H, Hautier G, Aydemir U, Gibbs ZM, Li G, Bajaj S, Pöhls JH, Broberg D, Chen W, Jain A, White MA, Asta M, Snyder GJ, Persson K, Ceder G. Erratum: Computational and experimental investigation of TmAgTe2 and: XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening (Journal of Materials Chemistry C (2015) 3 (10554-10565)) Journal of Materials Chemistry C. 4: 4331. DOI: 10.1039/C6Tc90077A  0.525
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  0.411
2016 Aydemir U, Pöhls JH, Zhu H, Hautier G, Bajaj S, Gibbs ZM, Chen W, Li G, Ohno S, Broberg D, Kang SD, Asta M, Ceder G, White MA, Persson K, et al. YCuTe2: A member of a new class of thermoelectric materials with CuTe4-based layered structure Journal of Materials Chemistry A. 4: 2461-2472. DOI: 10.1039/C5Ta10330D  0.491
2016 Tang R, Nie Y, Kawasaki JK, Kuo DY, Petretto G, Hautier G, Rignanese GM, Shen KM, Schlom DG, Suntivich J. Oxygen evolution reaction electrocatalysis on SrIrO3 grown using molecular beam epitaxy Journal of Materials Chemistry A. 4: 6831-6836. DOI: 10.1039/C5Ta09530A  0.318
2016 Zeier WG, Schmitt J, Hautier G, Aydemir U, Gibbs ZM, Felser C, Snyder GJ. Engineering half-Heusler thermoelectric materials using Zintl chemistry Nature Reviews Materials. 1. DOI: 10.1038/Natrevmats.2016.32  0.399
2016 Bhatia A, Hautier G, Nilgianskul T, Miglio A, Sun J, Kim HJ, Kim KH, Chen S, Rignanese GM, Gonze X, Suntivich J. High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening Chemistry of Materials. 28: 30-34. DOI: 10.1021/Acs.Chemmater.5B03794  0.374
2015 Bilc DI, Hautier G, Waroquiers D, Rignanese GM, Ghosez P. Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states. Physical Review Letters. 114: 136601. PMID 25884131 DOI: 10.1103/Physrevlett.114.136601  0.355
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  0.67
2015 Zhu H, Hautier G, Aydemir U, Gibbs ZM, Li G, Bajaj S, Pöhls JH, Broberg D, Chen W, Jain A, White MA, Asta M, Snyder GJ, Persson K, Ceder G. Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening Journal of Materials Chemistry C. 3: 10554-10565. DOI: 10.1039/C5Tc01440A  0.554
2015 Dardenne N, Blase X, Hautier G, Charlier JC, Rignanese GM. Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries Journal of Physical Chemistry C. 119: 23373-23378. DOI: 10.1021/Acs.Jpcc.5B07886  0.359
2015 Jain A, Ong SP, Chen W, Medasani B, Qu X, Kocher M, Brafman M, Petretto G, Rignanese GM, Hautier G, Gunter D, Persson KA. FireWorks: A dynamic workflow system designed for high-throughput applications Concurrency Computation. DOI: 10.1002/Cpe.3505  0.594
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  0.544
2014 Hautier G. Data mining approaches to high-throughput crystal structure and compound prediction. Topics in Current Chemistry. 345: 139-79. PMID 24287952 DOI: 10.1007/128_2013_486  0.386
2014 Varley JB, Lordi V, Miglio A, Hautier G. Electronic structure and defect properties of B6 O from hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.045205  0.345
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  0.486
2014 He L, Liu F, Hautier G, Oliveira MJT, Marques MAL, Vila FD, Rehr JJ, Rignanese GM, Zhou A. Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.064305  0.359
2014 Hautier G, Miglio A, Waroquiers D, Rignanese G, Gonze X. How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis Chemistry of Materials. 26: 5447-5458. DOI: 10.1021/Cm404079A  0.322
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  0.497
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  0.486
2013 Chevrier VL, Hautier G, Ong SP, Doe RE, Ceder G. First-principles study of iron oxyfluorides and lithiation of FeOF Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.094118  0.648
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  0.676
2013 Wu Y, Lazic P, Hautier G, Persson K, Ceder G. First principles high throughput screening of oxynitrides for water-splitting photocatalysts Energy and Environmental Science. 6: 157-168. DOI: 10.1039/C2Ee23482C  0.482
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  0.564
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  0.676
2013 Ong SP, Richards WD, Jain A, Hautier G, Kocher M, Cholia S, Gunter D, Chevrier VL, Persson KA, Ceder G. Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Computational Materials Science. 68: 314-319. DOI: 10.1016/J.Commatsci.2012.10.028  0.705
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  0.54
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  0.565
2012 Hautier G, Ong SP, Jain A, Moore CJ, Ceder G. Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.155208  0.662
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  0.577
2012 Hautier G, Jain A, Ong SP. From the computer to the laboratory: Materials discovery and design using first-principles calculations Journal of Materials Science. 47: 7317-7340. DOI: 10.1007/S10853-012-6424-0  0.634
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  0.513
2011 Ceder G, Hautier G, Jain A, Ong SP. Recharging lithium battery research with first-principles methods Mrs Bulletin. 36: 185-191. DOI: 10.1557/Mrs.2011.31  0.662
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  0.55
2011 Jain A, Hautier G, Ong SP, Moore CJ, Fischer CC, Persson KA, Ceder G. Formation enthalpies by mixing GGA and GGA + U calculations Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.045115  0.67
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  0.704
2011 Ong SP, Chevrier VL, Hautier G, Jain A, Moore C, Kim S, Ma X, Ceder G. Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials Energy and Environmental Science. 4: 3680-3688. DOI: 10.1039/C1Ee01782A  0.663
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  0.407
2011 Hautier G, Jain A, Ong SP, Kang B, Moore C, Doe R, Ceder G. Phosphates as lithium-ion battery cathodes: An evaluation based on high-throughput ab initio calculations Chemistry of Materials. 23: 3495-3508. DOI: 10.1021/Cm200949V  0.703
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  0.577
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  0.509
2011 Jain A, Hautier G, Moore CJ, Ping Ong S, Fischer CC, Mueller T, Persson KA, Ceder G. A high-throughput infrastructure for density functional theory calculations Computational Materials Science. 50: 2295-2310. DOI: 10.1016/J.Commatsci.2011.02.023  0.574
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  0.548
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  0.642
2009 Doe RE, Persson KA, Hautier G, Ceder G. First principles study of the Li-Bi-F phase diagram and bismuth fluoride conversion reactions with lithium Electrochemical and Solid-State Letters. 12: A125-A128. DOI: 10.1149/1.3117249  0.485
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