| High-performance transition metal–doped Pt3Ni octahedra for oxygen reduction reaction X Huang, Z Zhao, L Cao, Y Chen, E Zhu, Z Lin, M Li, A Yan, A Zettl, ... Science 348 (6240), 1230-1234, 2015 | 1915 | 2015 |
| A high-throughput infrastructure for density functional theory calculations A Jain, G Hautier, CJ Moore, SP Ong, CC Fischer, T Mueller, KA Persson, ... Computational Materials Science 50 (8), 2295-2310, 2011 | 1126 | 2011 |
| Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory G Hautier, CC Fischer, A Jain, T Mueller, G Ceder Chemistry of Materials 22 (12), 3762-3767, 2010 | 690 | 2010 |
| Machine learning in materials science: Recent progress and emerging applications T Mueller, AG Kusne, R Ramprasad Rev. Comput. Chem. 29, 2016 | 488 | 2016 |
| Machine learning for alloys GLW Hart, T Mueller, C Toher, S Curtarolo Nature Reviews Materials 6 (8), 730-755, 2021 | 457 | 2021 |
| Machine learning for interatomic potential models T Mueller, A Hernandez, C Wang The Journal of Chemical Physics 152 (5), 050902, 2020 | 345 | 2020 |
| Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing T Mueller, G Hautier, A Jain, G Ceder Chemistry of Materials 23 (17), 3854-3862, 2011 | 311 | 2011 |
| Ensemble Effect in Bimetallic Electrocatalysts for CO2 Reduction Y Wang, L Cao, NJ Libretto, X Li, C Li, Y Wan, C He, J Lee, J Gregg, ... Journal of the American Chemical Society 141 (42), 16635-16642, 2019 | 306 | 2019 |
| Efficient generation of generalized Monkhorst-Pack grids through the use of informatics P Wisesa, KA McGill, T Mueller Physical Review B 93 (15), 155109, 2016 | 267 | 2016 |
| A density functional theory study of hydrogen adsorption in MOF-5 T Mueller, G Ceder The Journal of Physical Chemistry B 109 (38), 17974-17983, 2005 | 232 | 2005 |
| Roles of Mo Surface Dopants in Enhancing the ORR Performance of Octahedral PtNi Nanoparticles Q Jia, Z Zhao, L Cao, J Li, S Ghoshal, V Davies, E Stavitski, K Attenkofer, ... Nano letters 18 (2), 798-804, 2018 | 205 | 2018 |
| Bayesian approach to cluster expansions T Mueller, G Ceder Physical Review B 80 (2), 024103, 2009 | 187 | 2009 |
| Low-Overpotential Electroreduction of Carbon Monoxide Using Copper Nanowires D Raciti, L Cao, KJT Livi, PF Rottmann, X Tang, C Li, Z Hicks, KH Bowen, ... ACS Catalysis 2017 (7), 4467–4472, 2017 | 169 | 2017 |
| Machine-learned multi-system surrogate models for materials prediction C Nyshadham, M Rupp, B Bekker, AV Shapeev, T Mueller, ... npj Computational Materials 5 (1), 51, 2019 | 142 | 2019 |
| Mechanistic Insights for Low-Overpotential Electroreduction of CO2 to CO on Copper Nanowires L Cao, D Raciti, C Li, KJT Livi, PF Rottmann, KJ Hemker, T Mueller, ... ACS Cataylsis 2017 (7), 8578–8587, 2017 | 122 | 2017 |
| Substrate-directed synthesis of MoS 2 nanocrystals with tunable dimensionality and optical properties T Chowdhury, J Kim, EC Sadler, C Li, SW Lee, K Jo, W Xu, DH Gracias, ... Nature nanotechnology 15 (1), 29-34, 2020 | 121 | 2020 |
| Lithium Ion Conduction in Cathode Coating Materials from On-the-Fly Machine Learning C Wang, K Aoyagi, P Wisesa, T Mueller Chemistry of Materials, 2020 | 107 | 2020 |
| Differential Surface Elemental Distribution Leads to Significantly Enhanced Stability of PtNi-Based ORR Catalysts L Cao, Z Zhao, Z Liu, W Gao, S Dai, J Gha, W Xue, H Sun, X Duan, X Pan, ... Matter, 2019 | 106 | 2019 |
| Ab initio prediction of ordered ground-state structures in ZrO 2-Y 2 O 3 A Predith, G Ceder, C Wolverton, K Persson, T Mueller Physical Review B 77 (14), 144104, 2008 | 106 | 2008 |
| Effect of Particle Size on Hydrogen Release from Sodium Alanate Nanoparticles T Mueller, G Ceder ACS nano 4 (10), 5647, 2010 | 102 | 2010 |
