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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